data_1fvl_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 1fvl _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 67.2 m . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 14.8 t70 -164.21 48.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 175.762 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 19.3 t -148.29 153.54 38.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 108.284 -176.457 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.24 34.06 2.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.53 1.144 . . . . 0.0 110.981 178.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.5 t -155.77 129.36 4.54 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.732 . . . . 0.0 110.013 178.235 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -43.66 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.455 1.766 . . . . 0.0 111.037 175.833 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 t -63.3 -28.17 69.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.983 -175.411 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -51.64 118.37 11.26 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.746 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -5.73 17.14 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.461 1.769 . . . . 0.0 110.955 179.334 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 71.1 m -78.32 -20.23 51.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 108.283 178.186 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.78 168.49 12.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.327 -171.208 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -124.98 140.77 52.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 174.808 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -101.17 39.22 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.59 1.181 . . . . 0.0 109.312 -177.198 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -109.3 -56.76 2.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.307 -179.708 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 m -122.22 12.49 10.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 110.378 -176.372 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.8 t 57.65 62.32 2.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.285 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 mttt -142.99 170.25 16.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 175.173 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -84.42 168.78 15.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -83.96 165.1 41.06 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.331 175.136 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 118.32 5.22 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.493 1.786 . . . . 0.0 111.004 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 101.08 7.38 50.09 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -170.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.71 128.27 40.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.307 176.895 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.2 tp-100 -98.63 -28.05 13.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 -175.708 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 23.7 p -155.41 174.81 14.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 108.247 -175.128 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.32 -60.06 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -174.792 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.66 157.62 5.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -176.619 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 170.1 -173.27 44.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 179.839 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 32.7 mt -74.59 -26.72 60.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.777 . . . . 0.0 109.283 179.655 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.0 m -123.97 18.26 9.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 108.247 -175.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.2 t -128.35 126.98 41.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.575 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -75.08 -178.51 3.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 175.899 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -79.01 50.95 1.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.088 . . . . 0.0 110.284 -178.296 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.39 -35.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 108.275 169.244 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -128.94 175.75 8.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 -171.041 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -69.39 163.7 24.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 177.405 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -101.65 177.35 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 175.922 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 67.0 mttm -107.53 165.85 11.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.283 178.476 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 52.6 tttt -54.49 164.31 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 178.406 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 27.2 mtt85 73.53 19.63 3.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 176.196 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -93.39 131.12 38.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.414 173.834 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.4 mm -74.78 106.8 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 -178.208 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -99.59 -25.86 14.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 108.325 -175.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 -156.65 156.13 32.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.333 178.282 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.0 mm -96.89 158.96 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 176.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.1 156.84 33.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.144 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mtt85 -91.79 -26.45 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 175.603 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.512 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 153.58 142.81 3.54 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 177.883 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 36.2 t70 66.53 15.95 10.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.295 176.607 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.512 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 7.9 m-85 -137.97 154.68 74.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.143 . . . . 0.0 110.984 173.372 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 158.21 42.11 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.449 1.762 . . . . 0.0 110.973 171.113 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -53.74 150.94 6.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 177.465 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.62 121.43 39.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -175.627 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mtp180 -110.6 153.51 25.07 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 -177.417 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.89 -175.58 5.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 108.307 -176.194 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.8 p -99.25 -29.45 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 178.686 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.8 30.54 10.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 177.004 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -148.52 27.79 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 175.815 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -155.63 162.05 40.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -178.819 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -97.96 -25.76 14.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 177.265 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.14 166.25 23.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -178.602 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -124.24 103.41 32.82 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 108.297 -177.498 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 137.59 22.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.458 1.767 . . . . 0.0 111.047 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.9 mmt180 -74.15 154.14 39.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -174.899 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 108.02 176.436 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 65.5 m . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -124.8 27.57 6.76 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 176.091 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -157.08 164.03 38.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 108.292 -177.429 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.42 36.07 1.2 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.04 178.355 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 73.4 m -140.4 112.24 7.17 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.586 0.815 . . . . 0.0 109.994 178.479 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -41.42 0.67 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.523 1.802 . . . . 0.0 111.025 179.915 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 52.2 p -59.95 -28.18 67.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.017 -179.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 24.1 t-20 -70.44 115.24 32.98 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -9.26 20.65 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.539 1.81 . . . . 0.0 111.003 -176.298 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.423 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 99.0 m -80.86 -10.27 59.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 -174.675 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.3 p -153.61 170.85 19.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.544 1.153 . . . . 0.0 108.319 -175.646 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 t0 58.2 -162.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 170.847 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . 61.78 28.83 17.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 -178.755 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.85 -59.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.103 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.9 t -155.35 29.47 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.118 . . . . 0.0 110.415 -171.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 19' ' ' CYS . 42.0 t 56.92 27.83 13.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 108.304 171.637 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.5 tttm -138.06 157.4 46.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.314 -174.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 66.7 mt -50.36 157.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.456 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.08 164.32 39.3 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 172.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.13 5.53 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.474 1.776 . . . . 0.0 110.996 179.246 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.01 0.71 56.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.927 -173.294 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -116.45 116.6 27.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.275 178.616 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.53 -19.41 21.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 110.36 -174.106 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 16.4 p -158.09 160.04 36.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 108.234 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -132.02 15.55 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -176.844 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 31.7 t70 -173.49 151.34 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -178.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.74 142.82 5.06 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.415 1.072 . . . . 0.0 111.015 176.617 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.4 mt -66.02 -29.61 70.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 0.727 . . . . 0.0 109.35 176.904 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.1 m -100.44 32.71 2.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 108.298 177.73 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 30.5 t -136.24 126.84 27.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.297 179.18 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.5 t70 -70.42 -178.07 1.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 172.128 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.603 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.24 53.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.646 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.74 -32.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 108.326 168.803 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.485 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.9 mtm105 -126.9 176.94 6.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -174.327 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -68.67 169.74 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 179.89 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.7 mmtp -92.73 178.34 5.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 177.342 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 19.6 tptm -107.93 142.99 37.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 174.341 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.572 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 18.2 ttmm -45.34 143.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.615 1.197 . . . . 0.0 109.278 178.147 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.572 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 50.4 ttt180 92.34 -2.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.291 174.385 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -67.11 143.12 56.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.39 1.056 . . . . 0.0 110.417 170.469 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.2 mm -82.82 118.79 31.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.205 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -99.43 -31.76 11.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 108.302 -179.708 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.94 159.84 24.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 1.168 . . . . 0.0 110.304 179.26 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.1 mm -96.01 157.42 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 178.11 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -83.69 139.17 32.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.488 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.62 74.03 1.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.339 177.426 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 157.26 -140.25 6.99 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -176.693 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.52 20.93 18.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 0.752 . . . . 0.0 109.312 -179.411 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -95.06 161.56 27.85 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.946 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 144.92 30.75 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.454 1.765 . . . . 0.0 111.044 175.69 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.8 p30 -56.82 157.66 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.132 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -93.47 133.33 36.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -177.447 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.07 162.96 13.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.314 -176.432 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 64.9 m -85.87 164.79 17.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 108.275 -179.524 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.7 p -97.17 -23.92 15.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.468 1.105 . . . . 0.0 110.428 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.89 15.24 81.0 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.54 1.15 . . . . 0.0 111.002 -176.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 74.1 mt -135.57 20.68 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 0.798 . . . . 0.0 109.324 -179.492 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -158.2 164.57 36.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 178.629 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -18.82 14.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 178.219 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.13 170.11 17.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.351 -175.531 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.9 t -134.49 90.13 24.99 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 108.28 -177.576 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 136.74 20.87 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.536 1.808 . . . . 0.0 111.023 178.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 -73.33 154.4 40.12 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.499 1.125 . . . . 0.0 110.269 -179.572 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.012 -179.201 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 60.5 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -152.0 56.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 178.475 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.6 m -106.64 143.61 34.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.155 . . . . 0.0 108.245 -174.096 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -100.35 -24.38 9.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.019 171.579 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.2 m -160.41 152.9 17.4 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.518 0.775 . . . . 0.0 109.964 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -41.45 0.66 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.772 . . . . 0.0 111.012 177.364 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.5 p -61.31 -25.17 66.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -178.208 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 -51.39 125.44 26.42 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.214 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 -11.41 21.37 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 0.0 110.934 -179.362 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -76.69 -60.48 2.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -178.373 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.5 151.77 25.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 108.213 176.793 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -120.26 158.04 27.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 178.837 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.29 -25.39 23.95 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -177.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.14 -1.04 51.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 176.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.528 ' O ' ' N ' ' A' ' 20' ' ' LYS . 2.0 t -166.5 64.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 110.409 -179.608 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.482 ' C ' ' O ' ' A' ' 18' ' ' THR . 24.3 p -35.85 -32.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 108.23 179.835 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 18' ' ' THR . 4.6 ttpt -77.2 114.14 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 178.618 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.1 mp -58.12 161.85 3.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 -161.478 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -83.32 164.0 47.61 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 177.694 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 116.98 4.76 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.408 1.741 . . . . 0.0 110.998 174.541 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.56 -13.65 9.36 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -165.212 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -137.51 109.65 7.27 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 0.757 . . . . 0.0 109.244 175.131 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.07 0.88 35.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.086 . . . . 0.0 110.307 -171.226 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -158.4 171.62 19.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 108.269 -175.533 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -103.45 -40.63 6.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 177.724 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.5 t0 -173.81 156.35 2.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.285 -178.167 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 166.53 153.89 8.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.54 1.15 . . . . 0.0 110.911 178.773 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -65.58 -29.15 69.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.535 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 88.2 m -107.04 34.61 3.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 108.296 179.069 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 42.9 t -142.68 126.26 16.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.262 178.547 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.5 ' O ' ' C ' ' A' ' 35' ' ' GLN . 54.8 t0 -75.2 66.44 1.7 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 177.079 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.5 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.7 pt20 31.68 48.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.288 177.74 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 0.9 OUTLIER 165.28 -51.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 108.296 164.518 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 34' ' ' ASP . 88.8 mtm180 -116.03 170.04 8.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 23.7 m-85 -60.97 173.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 111.096 175.903 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -137.93 166.01 25.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.418 1.074 . . . . 0.0 109.261 171.824 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.84 171.82 10.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.532 1.145 . . . . 0.0 109.348 -166.054 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.6 ttmt -58.47 177.73 0.13 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.435 1.084 . . . . 0.0 109.276 175.694 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 76.4 mtp180 61.52 42.21 11.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 177.392 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.6 t -139.74 135.63 33.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.606 1.191 . . . . 0.0 110.398 174.126 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.5 mm -79.09 120.7 30.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -170.507 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.22 -28.83 12.44 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 108.264 175.338 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.84 128.79 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.333 179.19 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.39 156.54 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 177.016 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.37 150.19 27.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.852 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 1.9 ptt180 -103.68 24.64 10.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.325 -179.07 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -171.71 -142.27 3.65 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -97.24 40.7 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 0.771 . . . . 0.0 109.334 -179.283 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -110.01 159.92 30.07 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 128.61 11.67 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.437 1.756 . . . . 0.0 111.046 178.855 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 36.1 m-20 -64.09 155.27 31.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -92.82 133.84 35.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -178.388 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 mtm180 -108.68 159.83 16.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 110.241 178.587 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 74.3 m -72.33 177.33 4.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 108.328 -179.434 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 34.3 p -99.81 -66.94 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.076 . . . . 0.0 110.406 -178.401 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 164.69 -40.82 0.3 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 -178.243 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 48.5 mt -130.0 57.69 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 0.771 . . . . 0.0 109.31 -178.735 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -150.96 148.64 28.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.943 177.172 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -101.67 -25.23 13.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.611 1.194 . . . . 0.0 109.359 -179.137 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.62 171.95 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 -174.179 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.6 t -137.57 88.19 16.82 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.606 1.191 . . . . 0.0 108.322 -177.144 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 143.22 28.77 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.504 1.792 . . . . 0.0 111.01 177.432 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 -74.97 161.94 29.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.293 177.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 107.984 177.732 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 25.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 8.4 t70 -145.04 27.37 1.29 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 169.392 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.8 t -88.97 126.08 35.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 108.336 -175.758 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.41 -39.78 5.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.033 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.2 m -142.89 152.51 59.07 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 110.036 -178.832 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -41.35 0.69 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.482 1.78 . . . . 0.0 110.989 -178.796 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 48.0 t -59.18 -26.88 65.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 32.3 t-20 -56.84 116.22 12.59 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.335 179.18 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -0.56 10.13 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.497 1.788 . . . . 0.0 110.962 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 27' ' ' CYS . 13.3 t -76.62 -22.87 53.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 177.527 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 43.9 m -89.87 160.71 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.123 . . . . 0.0 108.317 177.032 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 16' ' ' ALA . 13.0 t70 -102.16 15.72 28.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.799 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.597 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 24.98 71.01 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 178.502 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.24 -63.4 0.08 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.429 1.081 . . . . 0.0 109.263 -178.883 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 t -125.6 27.11 6.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.386 -176.199 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.404 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 37.6 t 67.44 11.56 8.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 170.914 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -113.33 161.78 16.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -175.023 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.7 -177.59 3.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -174.12 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.06 166.07 47.46 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 175.525 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.26 5.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.548 1.815 . . . . 0.0 111.0 174.64 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 103.15 -12.1 55.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 -170.15 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -112.63 154.66 25.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.357 177.846 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -146.33 23.37 1.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.316 -175.537 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.412 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.5 OUTLIER -163.53 161.25 23.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 175.636 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.96 -34.46 5.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.566 1.166 . . . . 0.0 109.271 166.7 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 19.5 p-10 -177.36 151.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -177.513 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 161.9 165.24 18.44 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.544 1.153 . . . . 0.0 110.945 179.288 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.3 mt -71.64 -27.55 63.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 0.723 . . . . 0.0 109.306 179.179 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 96.6 m -109.46 39.57 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.556 1.16 . . . . 0.0 108.259 177.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -140.18 135.53 32.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.247 179.317 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 1.0 OUTLIER -147.23 159.77 43.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 176.206 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.477 ' C ' ' O ' ' A' ' 34' ' ' ASP . 3.3 pt20 31.03 57.81 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.317 -177.411 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 m 48.13 46.08 19.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.11 . . . . 0.0 108.26 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.406 ' N ' ' O ' ' A' ' 34' ' ' ASP . 4.5 mtp180 -165.72 -170.45 1.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.36 177.651 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -80.44 169.78 17.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 111.041 174.733 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.2 ptpt -130.57 158.0 41.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 168.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 tptm -82.32 163.62 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 109.3 -166.325 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -53.49 167.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 173.17 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 9.6 ttm180 77.03 20.19 1.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 110.273 179.539 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.9 t -118.59 139.57 51.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.399 173.413 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.3 mm -79.7 119.27 28.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.281 -172.507 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -101.52 -31.11 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 108.266 176.194 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 16.4 tpp180 -152.95 130.97 11.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -178.554 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -78.52 157.93 4.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.282 176.556 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.05 144.0 41.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 26.1 tpt180 -73.01 -28.75 62.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 110.305 176.356 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 151.38 139.69 3.03 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 176.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.4 t70 63.42 20.83 12.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 0.0 109.328 177.138 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.0 m-85 -134.75 155.6 79.28 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 173.156 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 139.4 24.37 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.462 1.77 . . . . 0.0 110.976 170.511 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -59.48 152.72 21.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 177.31 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -98.95 135.22 40.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -177.131 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.0 mtm180 -108.67 163.75 12.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 84.7 m -71.44 175.97 5.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 108.288 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 60.6 p -95.68 -50.77 4.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.41 -179.2 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 134.61 -20.82 3.86 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.567 1.167 . . . . 0.0 111.06 179.43 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -142.22 39.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.329 -177.449 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.63 151.33 37.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.002 177.051 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.97 -14.07 16.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -178.602 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.2 168.55 18.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.635 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 11.8 t -143.54 80.65 12.83 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 108.266 -176.554 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 152.34 40.7 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.528 1.804 . . . . 0.0 111.009 174.351 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.55 -177.67 4.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.3 176.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 177.202 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 92.7 m . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -121.21 18.85 11.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 172.2 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 35.1 m -81.73 142.86 32.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 108.328 -178.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -121.18 13.23 9.63 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.512 1.132 . . . . 0.0 111.014 -179.457 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -163.26 160.09 18.32 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 0.763 . . . . 0.0 109.98 -179.703 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -41.07 0.71 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.031 177.14 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 23.2 t -96.57 40.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.983 -179.906 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.35 124.89 73.46 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 176.39 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 -24.13 13.0 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.504 1.792 . . . . 0.0 111.002 179.346 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.9 t -82.73 -61.43 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 108.303 -175.72 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.9 p -91.53 155.32 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 108.225 -175.778 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -90.2 152.53 21.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.22 177.313 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.07 61.71 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -178.267 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.95 -57.69 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.087 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 8.5 m -83.28 -24.97 32.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 19.0 t 75.96 -0.6 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 108.254 175.276 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.8 mtpt -118.5 114.44 22.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -173.809 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.409 ' CD1' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -51.21 147.32 5.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 175.569 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -88.8 162.73 37.68 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.255 -169.599 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 117.36 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.538 1.81 . . . . 0.0 110.928 177.406 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 149.27 -41.45 0.84 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -166.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -96.31 172.87 7.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 109.29 167.569 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -88.42 -31.07 19.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.596 1.185 . . . . 0.0 110.37 178.799 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.413 ' SG ' ' O ' ' A' ' 37' ' ' ARG . 20.7 p -170.8 -178.07 2.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 108.224 -177.111 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -113.44 -60.92 1.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 178.202 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.3 t70 -160.26 151.1 18.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 177.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.447 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -157.16 16.9 0.37 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.532 1.145 . . . . 0.0 111.059 -177.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.6 mt 59.08 6.4 0.67 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 0.781 . . . . 0.0 109.265 -164.254 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . 0.447 ' N ' ' C ' ' A' ' 30' ' ' GLY . 84.2 m -151.25 25.93 0.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 108.339 -177.342 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.408 ' CB ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 t -137.11 133.04 34.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.335 -174.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.453 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.4 t70 -67.06 179.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.238 175.874 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -79.77 17.76 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.59 1.181 . . . . 0.0 110.258 -177.074 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER 171.73 40.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 108.32 165.368 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.453 ' O ' ' N ' ' A' ' 34' ' ' ASP . 1.4 mmm180 -176.71 -174.64 0.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.258 -178.083 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -91.23 150.26 21.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 178.033 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -81.29 -176.23 5.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 179.077 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 71.2 mmtt -112.3 170.78 7.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.368 171.74 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 22.3 ttpt -61.69 168.08 3.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 178.401 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 83.3 mtt-85 71.93 23.03 3.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 110.306 176.196 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -102.7 135.72 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.422 175.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 7.1 mm -81.63 114.1 22.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -175.702 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -102.02 -28.04 12.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 108.287 -178.705 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.72 137.72 26.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -176.047 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.7 mm -88.12 158.61 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.411 1.069 . . . . 0.0 109.335 174.502 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -77.12 150.11 35.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 179.301 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -109.48 16.29 22.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.297 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -162.23 -141.06 3.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 179.389 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -96.12 41.13 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 0.779 . . . . 0.0 109.356 179.758 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -113.56 161.64 26.39 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.567 1.167 . . . . 0.0 111.029 179.746 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.28 26.49 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.578 1.83 . . . . 0.0 111.026 174.164 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 -64.04 158.05 23.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.26 -179.298 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -90.74 136.99 32.71 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.571 1.17 . . . . 0.0 109.285 -176.508 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -109.3 151.21 26.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.32 174.594 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -89.6 -169.05 2.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.075 . . . . 0.0 108.352 -171.035 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.5 p -99.61 -38.01 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.394 176.145 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 115.52 -53.86 0.6 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.145 . . . . 0.0 111.011 177.73 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -80.64 1.84 28.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 109.33 -174.582 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -112.51 154.81 25.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.005 -178.773 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.408 ' ND2' ' CB ' ' A' ' 33' ' ' CYS . 1.5 m120 -104.99 -3.49 23.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.363 177.465 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.24 163.79 19.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 179.478 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.4 t -139.2 92.44 10.7 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.415 1.072 . . . . 0.0 108.306 -175.387 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 133.32 16.31 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.52 1.8 . . . . 0.0 111.026 175.381 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.8 mtt85 -78.12 159.74 28.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.33 179.723 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.0 t90 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.11 . . . . 0.0 108.038 177.6 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 4.1 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.328 -0.989 . . . . 0.0 108.328 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -113.91 17.38 17.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.597 1.186 . . . . 0.0 109.296 179.312 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.45 176.18 10.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -175.211 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.67 57.04 0.33 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.973 178.835 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.7 m -134.63 121.83 15.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.523 0.778 . . . . 0.0 110.038 175.775 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -42.12 0.55 Allowed 'Trans proline' 0 C--N 1.361 1.232 0 O-C-N 124.464 1.77 . . . . 0.0 110.938 179.218 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 25.2 t -61.36 -27.47 68.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.044 -177.719 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -68.94 117.2 49.21 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 0.0 109.277 -177.476 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -7.45 19.15 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 175.744 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 64.4 m -81.1 -25.71 36.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 108.361 -173.739 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 41.2 t -141.26 155.55 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 108.314 -166.099 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.52 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 59.11 -173.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 167.915 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.52 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 72.78 24.87 2.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -176.894 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.64 -58.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.249 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 10.1 t -160.66 31.61 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.286 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.77 -40.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 108.277 177.84 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 70.5 mttt -79.76 -177.28 5.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.026 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.489 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -78.92 148.55 32.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 109.332 -175.634 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 22.7 ptt85 -81.12 159.96 66.85 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.332 171.251 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 118.04 5.13 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.526 1.803 . . . . 0.0 111.04 -172.251 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 116.18 -1.81 20.85 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -170.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -136.66 131.14 33.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.542 0.789 . . . . 0.0 109.273 176.446 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -97.47 -18.82 18.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.267 -176.429 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.1 p -159.95 -179.91 8.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 108.318 -175.439 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.022 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -133.42 143.89 49.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -177.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 171.13 161.55 21.97 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.494 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.3 mt -81.91 -29.41 32.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 0.788 . . . . 0.0 109.268 179.068 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.0 m -109.57 23.12 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 108.354 -176.204 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -138.31 150.32 46.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -176.116 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -86.53 -179.77 6.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 172.902 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.54 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 4.2 pm0 -82.54 45.97 1.02 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 -176.684 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.401 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 0.0 OUTLIER 171.8 -39.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 168.132 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 53.7 mtp180 -134.63 172.41 12.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -174.718 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -65.56 167.31 9.12 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 1.142 . . . . 0.0 110.961 -179.562 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -121.66 -176.92 3.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 175.394 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -103.98 172.25 6.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 -178.601 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.496 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 1.8 ttmm -56.86 169.17 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.338 178.909 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.496 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.9 ttt180 87.55 35.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 110.365 172.469 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -133.79 136.83 44.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.435 1.085 . . . . 0.0 110.42 174.276 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.7 mm -80.69 119.84 31.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.46 -26.89 15.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 108.354 177.061 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -155.92 128.62 7.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.245 178.141 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -83.82 154.66 3.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.525 1.141 . . . . 0.0 109.246 -178.113 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.3 132.13 46.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.59 1.181 . . . . 0.0 109.297 178.891 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.6 84.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 110.275 -179.067 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 150.15 -142.08 9.36 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.423 1.077 . . . . 0.0 111.009 -176.885 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.0 t70 -104.48 43.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 0.797 . . . . 0.0 109.253 -179.326 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -123.49 156.33 64.34 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.983 177.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 142.25 27.66 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.449 1.763 . . . . 0.0 111.033 177.055 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -73.04 153.37 40.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 177.72 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -92.38 127.59 37.92 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 -174.199 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -104.18 151.03 23.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.271 179.629 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 38.8 m -73.46 171.39 13.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.351 -177.88 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.6 t -103.88 -23.63 13.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.415 176.697 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.44 -60.88 0.33 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.596 1.185 . . . . 0.0 110.975 173.081 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -78.32 -1.67 34.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.753 . . . . 0.0 109.298 -167.89 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 2.2 m -116.75 155.39 28.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -101.27 -26.66 13.56 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -175.674 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.41 170.49 14.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -176.703 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.2 t -126.15 84.29 61.9 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.315 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.57 40.14 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.43 1.753 . . . . 0.0 111.007 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 26.2 mtt180 -73.3 157.14 37.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 110.299 179.132 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 176.02 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.6 m . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.7 m-20 -150.66 35.06 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.3 -179.569 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 43.3 t -114.62 -75.12 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 108.302 -171.28 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 133.05 -36.1 2.2 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 0.0 110.996 -176.289 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.01 157.75 13.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 0.0 110.05 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -41.84 0.59 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.524 1.802 . . . . 0.0 111.004 -177.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 29.5 t -52.51 -28.49 20.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.024 -174.908 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.2 m120 -51.24 121.57 16.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.86 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -5.08 16.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.476 1.777 . . . . 0.0 111.043 176.085 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -74.33 -60.95 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 108.342 -179.732 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.2 p -84.58 175.73 9.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.325 179.032 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -102.02 154.61 18.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.346 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -76.34 -33.5 58.97 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.068 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.432 ' C ' ' OG1' ' A' ' 18' ' ' THR . . . -95.23 10.16 37.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 178.917 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.472 ' C ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -157.1 60.5 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 110.393 -177.574 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 30.0 p -42.85 -26.99 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 108.281 175.906 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' C ' ' A' ' 18' ' ' THR . 49.7 tttm -82.23 117.89 22.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 172.075 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -62.15 164.94 6.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 -165.75 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 38.8 mtm-85 -83.65 165.7 38.4 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 173.743 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.19 5.53 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.454 1.765 . . . . 0.0 110.904 -178.613 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.65 -36.92 2.01 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -169.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.21 142.21 40.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 0.783 . . . . 0.0 109.218 175.202 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.67 -28.4 12.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 110.248 -172.557 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.415 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -157.15 166.87 32.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 108.287 -174.686 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.415 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -108.36 -43.26 4.38 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 178.374 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 44.6 t0 -139.65 147.63 41.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -170.38 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.41 144.55 3.94 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.167 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -63.38 -27.98 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.262 178.493 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.6 m -109.78 40.87 1.81 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 108.264 -176.764 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.5 t -139.86 107.14 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.416 1.072 . . . . 0.0 108.319 -178.728 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 37' ' ' ARG . 4.5 t0 -107.76 139.94 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.242 -177.724 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 45.08 47.19 9.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.147 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 70.54 13.85 7.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 0.0 108.34 167.685 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 34' ' ' ASP . 13.0 mtp180 -143.39 172.84 12.22 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.373 -178.821 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.1 m-85 -71.93 157.68 37.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.357 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.0 pttt -130.53 144.82 51.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 171.72 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.01 178.43 2.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -165.869 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -56.07 177.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 -178.693 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 61.9 mtt85 67.61 36.12 3.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.499 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -119.8 134.91 55.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 174.589 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.0 mm -83.21 116.05 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -174.668 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -99.61 -23.85 14.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 108.267 177.651 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.2 tpm_? -157.98 127.72 5.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.278 178.491 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -83.16 155.45 3.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 176.441 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.72 140.95 35.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -177.925 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 57.8 mmt-85 -109.36 63.1 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 176.096 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.61 -143.91 9.29 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -179.339 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -101.81 43.02 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 0.722 . . . . 0.0 109.258 -178.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -118.66 160.35 40.57 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 179.461 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 134.64 17.98 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.542 1.812 . . . . 0.0 111.042 177.436 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 15.1 p30 -59.71 156.36 14.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.309 177.481 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -97.89 130.9 44.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.589 1.181 . . . . 0.0 109.357 -174.57 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 10.0 mtm180 -110.18 152.59 25.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.455 1.097 . . . . 0.0 110.323 175.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.69 -159.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 108.265 -174.501 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.2 p -115.85 -55.95 2.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 110.377 -178.716 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.8 -24.33 3.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.127 . . . . 0.0 110.955 177.573 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.419 ' N ' ' CD1' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -112.6 26.61 10.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -175.902 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -151.01 152.31 33.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.995 176.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -17.44 16.71 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.536 1.148 . . . . 0.0 109.25 -177.456 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.39 177.33 8.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -175.6 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.5 t -126.93 88.29 54.75 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 108.352 -178.108 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 156.31 42.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.525 1.803 . . . . 0.0 110.958 179.674 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 23.8 mtt-85 -71.91 153.31 41.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.311 -179.406 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 108.04 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 58.3 m . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 108.32 -0.992 . . . . 0.0 108.32 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -148.34 28.26 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 109.259 173.59 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 50.8 t -90.96 144.99 25.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.266 -174.824 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.67 -35.63 4.0 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -162.94 158.36 18.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.405 0.709 . . . . 0.0 110.01 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -40.88 0.79 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.502 1.79 . . . . 0.0 111.07 -178.431 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -51.96 -30.74 26.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.053 -177.101 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -60.96 130.04 90.83 Favored Pre-proline 0 C--N 1.323 -0.549 0 O-C-N 124.529 1.143 . . . . 0.0 109.254 179.681 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.98 -5.29 16.61 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.439 1.758 . . . . 0.0 110.946 176.502 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 60.8 m -75.1 -32.62 61.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 108.241 179.746 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 61.5 m -89.69 160.97 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 108.266 179.371 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.566 ' O ' ' C ' ' A' ' 16' ' ' ALA . 11.4 t70 -103.62 15.12 29.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 176.688 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.566 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 27.37 69.01 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.073 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.42 -70.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 1.9 p -99.63 15.88 25.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.413 1.07 . . . . 0.0 110.378 -171.005 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 53.7 t 66.66 8.97 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 108.276 177.287 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 25.7 ttpt -119.76 155.42 32.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.136 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -70.64 169.06 15.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -172.357 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 46.5 mtp85 -83.62 165.18 41.36 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 174.203 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.7 5.01 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.522 1.801 . . . . 0.0 110.986 174.488 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 102.67 18.44 16.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -168.461 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.46 125.17 9.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 109.307 174.494 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -23.4 16.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 -175.672 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -150.52 174.84 12.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 108.282 -177.625 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -93.7 -57.18 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -178.277 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -168.56 163.77 12.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -177.506 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.85 170.53 24.55 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -179.153 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.9 mt -67.29 -26.67 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 178.05 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.6 m -120.67 36.9 4.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 108.257 -178.773 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.4 t -139.01 126.99 22.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 108.278 175.551 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.481 ' O ' ' C ' ' A' ' 35' ' ' GLN . 17.6 t70 -80.1 60.3 3.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -176.795 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.542 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 3.2 pt20 32.51 42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.243 179.823 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 159.3 -53.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 108.274 170.458 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -99.95 -176.56 3.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.337 -179.079 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -95.01 160.94 14.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 111.024 174.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -103.38 -174.88 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.437 1.086 . . . . 0.0 109.312 -176.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.02 162.88 18.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.356 178.077 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.415 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 3.8 ttpm? -55.54 164.72 0.97 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.238 -176.713 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.415 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 23.0 ttt85 80.63 16.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.108 . . . . 0.0 110.368 175.279 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -99.24 133.85 42.94 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.601 1.188 . . . . 0.0 110.436 174.654 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 44.2 mm -77.3 118.13 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.274 -174.707 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.39 -30.48 11.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 108.405 -175.835 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -145.86 147.4 31.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.2 mm -93.91 157.74 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 -179.502 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -118.6 160.69 21.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 178.369 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 23.0 ptt-85 -79.39 128.28 33.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.097 . . . . 0.0 110.282 179.72 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 86.39 -147.38 21.45 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.479 1.112 . . . . 0.0 110.954 175.03 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.7 t70 -94.92 38.29 1.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.514 0.773 . . . . 0.0 109.27 179.258 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -74.58 161.55 77.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.746 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 97.0 1.04 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.547 1.814 . . . . 0.0 111.051 169.292 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.6 m-20 -53.19 154.05 3.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -177.278 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -73.86 147.09 43.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -175.094 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -131.93 149.11 52.53 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -82.46 -171.19 3.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 108.272 -171.547 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.4 p -102.39 -28.93 11.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.372 -179.674 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.5 -41.1 2.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 -179.684 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -100.04 40.43 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.301 -176.678 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.2 m -152.56 154.58 35.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 178.865 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.63 -22.91 14.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 176.17 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.65 166.84 21.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 179.503 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -138.6 96.18 9.71 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 108.283 -175.041 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.53 19.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 176.694 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 47.0 mtt180 -73.31 164.21 27.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.079 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 176.568 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 18.7 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.27 -1.011 . . . . 0.0 108.27 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -104.81 -1.84 25.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.349 172.549 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.65 167.3 14.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 -175.314 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -140.25 25.58 2.62 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.631 1.207 . . . . 0.0 110.995 175.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.5 m -150.15 137.02 11.18 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 -179.293 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.21 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.025 176.273 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 61.3 p -55.63 -28.91 57.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -176.027 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 57.7 t-20 -53.28 114.49 6.13 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.172 . . . . 0.0 109.288 177.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -10.03 20.97 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.414 1.744 . . . . 0.0 111.011 -177.611 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.442 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 55.9 m -78.78 -31.15 45.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 108.292 174.654 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.2 t -93.39 164.2 13.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.398 1.061 . . . . 0.0 108.271 -174.831 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -132.54 159.21 40.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 174.319 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -106.23 36.79 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.391 -174.635 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -101.82 -58.38 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 179.865 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 15.1 t -128.12 13.4 6.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 110.411 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.8 t 76.31 -1.45 2.91 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 108.332 170.008 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 ttpt -112.36 122.06 46.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.336 -174.528 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.416 ' N ' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -46.53 151.59 0.54 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.779 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.4 mtp85 -90.57 167.94 15.31 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 110.359 -164.685 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 121.32 6.48 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.506 1.793 . . . . 0.0 110.992 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.79 -41.71 1.42 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.497 1.123 . . . . 0.0 110.992 -165.62 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -101.78 143.39 31.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.277 166.15 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -82.87 -22.4 34.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.326 -174.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -160.46 173.12 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.361 178.5 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -75.15 -53.23 9.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 178.634 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -177.42 167.81 2.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -177.592 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 160.4 167.54 21.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.447 1.092 . . . . 0.0 111.024 178.7 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.1 mt -62.47 -29.73 70.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 0.79 . . . . 0.0 109.255 178.51 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 1.8 t -110.24 27.92 9.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 108.29 -178.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.1 t -125.87 120.34 30.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 175.236 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.503 ' N ' ' O ' ' A' ' 37' ' ' ARG . 27.3 t70 -73.48 71.33 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.444 1.09 . . . . 0.0 109.265 178.273 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.593 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.3 pt20 31.37 44.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 -179.035 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.593 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.34 -55.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 108.269 169.295 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.503 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.0 mtm180 -95.24 -173.34 2.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 178.309 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.5 m-30 -83.7 164.2 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 177.905 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.7 mmtp -100.74 129.76 46.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 177.853 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 8.2 ptpp? -60.28 155.29 18.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.36 179.773 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 13.7 ttmm -53.65 150.77 6.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 178.157 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 22.6 ttt85 89.93 3.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.315 169.627 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -85.55 144.8 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.424 172.47 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.5 mm -85.84 113.47 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -176.72 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -94.63 -25.34 16.81 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 108.33 177.499 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 45.4 ttm105 -153.53 124.55 7.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 179.704 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -84.99 153.21 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 177.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -100.07 127.86 46.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -178.527 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 5.2 mtm-85 -98.05 131.57 44.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 110.265 171.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 97.06 -138.55 13.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.455 1.097 . . . . 0.0 111.047 -172.409 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -120.12 53.75 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.268 -178.815 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -114.98 157.98 41.95 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.955 174.758 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 129.81 12.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.5 1.79 . . . . 0.0 111.024 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.21 163.83 26.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.391 1.057 . . . . 0.0 109.343 175.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 20.1 t0 -105.26 137.24 43.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.353 179.466 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.0 mtm180 -109.53 162.0 14.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 179.079 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -74.21 166.6 23.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 108.3 -176.207 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.3 p -107.34 -42.73 4.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.388 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 96.16 32.7 6.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 -179.175 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -159.65 28.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 0.0 109.277 178.458 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -162.68 173.92 13.22 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 109.976 -176.748 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -125.99 9.29 7.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.438 1.086 . . . . 0.0 109.37 175.49 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -95.6 174.29 7.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.362 -177.137 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.7 83.74 14.35 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.323 179.056 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 175.14 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.551 1.816 . . . . 0.0 110.99 -175.001 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 27.4 mtt180 -78.47 156.08 29.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 110.336 174.411 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 107.981 176.605 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.6 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 32.1 m-20 -153.65 50.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 109.313 178.811 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.5 m -130.39 146.62 51.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 108.253 -177.53 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -98.36 -5.15 57.13 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 178.473 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.6 m -166.4 157.77 11.43 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.963 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.12 -42.27 0.52 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.477 1.778 . . . . 0.0 110.98 177.179 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.1 t -69.43 -14.94 63.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 110.007 -178.063 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.9 t-20 -44.29 110.79 1.07 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.366 178.853 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -13.4 21.21 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.516 1.798 . . . . 0.0 110.919 -175.819 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.7 m -76.94 -31.2 56.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 108.284 -179.377 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 66.4 m -84.72 167.65 15.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 108.313 174.011 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.524 ' O ' ' C ' ' A' ' 16' ' ' ALA . 10.2 t0 -90.41 15.24 11.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 -178.117 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.524 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 31.38 55.88 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 176.917 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -167.46 -55.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.701 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 m -85.8 4.49 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.396 -176.377 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 58.44 16.5 4.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.259 -178.509 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -138.51 155.16 48.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.582 1.176 . . . . 0.0 109.346 -172.866 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -59.19 165.35 2.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -176.165 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.4 mtt85 -87.16 162.14 44.36 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.245 168.623 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 117.83 5.05 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.035 174.438 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 118.58 -14.2 11.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.532 1.145 . . . . 0.0 110.976 -170.453 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.37 139.5 52.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.337 178.071 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.82 2.28 9.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.281 -175.71 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 95.7 m -148.5 149.75 32.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 108.265 -174.307 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -104.55 -37.04 7.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 170.507 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.2 p-10 -177.59 155.65 1.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.38 -179.183 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 158.45 154.04 7.01 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.541 1.15 . . . . 0.0 111.019 178.626 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.2 mt -68.24 -29.03 67.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 0.712 . . . . 0.0 109.294 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -105.53 28.16 7.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 108.35 -178.151 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 m -141.69 150.13 41.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.572 1.17 . . . . 0.0 108.226 175.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -80.48 -179.11 7.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 169.898 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.57 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 1.1 pt20 -80.14 47.51 0.91 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -177.375 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.57 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.32 -32.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 108.325 171.378 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.2 mmm180 -117.15 176.6 5.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.095 . . . . 0.0 110.324 -175.851 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -85.25 177.29 7.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 110.974 175.871 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.2 ptpt -137.89 167.95 20.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 174.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -105.64 171.84 7.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.349 -170.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.425 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.6 ttpm? -54.97 165.83 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 175.419 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 3.3 tpt180 81.45 13.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 176.083 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.2 t -120.22 144.1 47.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 110.42 173.474 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -85.48 120.97 36.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -170.128 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -96.32 -27.49 14.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.295 172.033 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -143.22 123.18 13.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 110.342 179.066 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -85.85 156.0 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.68 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -97.3 142.2 29.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.15 . . . . 0.0 109.263 176.733 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.3 ptp180 -80.08 -21.29 43.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.095 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.534 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.12 146.08 4.26 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.504 1.127 . . . . 0.0 110.95 177.115 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.458 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.9 t70 68.53 15.24 9.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 0.747 . . . . 0.0 109.382 174.122 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.534 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -140.93 151.34 62.28 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.058 174.265 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 147.85 34.15 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.539 1.81 . . . . 0.0 110.945 174.108 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -79.36 154.38 29.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.304 176.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 t70 -99.14 138.88 35.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.37 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -112.06 167.51 10.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -174.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 3.7 m -71.01 179.19 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 108.291 178.684 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.0 p -105.22 -55.0 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.413 178.407 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.98 -32.33 0.61 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.378 1.049 . . . . 0.0 110.981 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -148.19 63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 109.306 -177.428 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -158.53 153.35 24.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 178.003 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -114.89 -0.16 13.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.7 165.85 18.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 177.414 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.0 t -138.89 79.63 26.97 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -176.705 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 157.24 42.7 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.952 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 41.3 mtt180 -72.61 161.08 31.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 176.171 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.01 -179.701 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 99.9 m . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -156.73 42.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 173.549 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 2.4 m -109.93 127.32 54.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 108.248 -175.352 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.99 -16.04 79.59 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.514 1.133 . . . . 0.0 111.04 177.623 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.1 m -155.1 149.4 19.53 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 0.74 . . . . 0.0 110.021 178.453 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -42.37 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 178.466 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.7 t -60.03 -23.97 64.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.021 -177.421 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 11.2 t-20 -50.4 118.25 9.17 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 0.0 109.241 179.722 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -7.3 19.04 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.452 1.764 . . . . 0.0 110.985 -176.282 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 57.5 m -79.1 -21.21 47.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -178.725 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -124.85 141.76 51.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 108.336 -172.774 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -85.85 111.42 20.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 172.806 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.18 -22.33 62.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 -177.6 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.67 -52.59 60.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -176.538 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 p -101.23 0.18 37.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -174.56 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 18.5 t 54.64 47.19 23.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 0.0 108.294 179.737 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.3 mtmm -142.88 161.93 36.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.224 179.095 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -83.24 169.91 15.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -173.824 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? -83.37 165.19 41.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 110.34 172.09 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 118.93 5.45 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.551 1.816 . . . . 0.0 111.026 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.07 2.22 55.95 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.933 -172.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.89 139.47 50.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.279 178.692 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -106.75 -32.03 8.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 -173.878 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.85 153.68 16.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 108.269 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -89.1 -41.72 12.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -176.456 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.9 t0 -168.15 147.02 4.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.574 1.171 . . . . 0.0 109.3 -176.854 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 179.99 -177.15 47.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -176.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 16.7 mt -73.6 -30.24 62.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 0.0 109.283 176.515 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 55.9 m -120.4 34.51 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.34 -179.808 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -162.23 125.62 3.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 108.321 179.326 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -167.17 55.97 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.222 175.197 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -171.97 41.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 177.045 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.3 m 57.27 23.46 8.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -174.366 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -172.34 -172.2 0.91 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -177.197 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -71.26 171.2 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 172.586 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.8 ptpt -133.75 50.61 2.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -178.15 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.0 mptt 60.75 170.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.242 168.545 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 10.9 ttmt -84.35 178.01 7.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 1.083 . . . . 0.0 109.285 170.415 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.417 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.0 ttp85 83.33 33.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 169.793 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 57' ' ' CYS . 0.3 OUTLIER -139.58 152.16 46.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.425 173.13 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . 0.466 ' CD1' ' N ' ' A' ' 44' ' ' ILE . 1.4 mp -86.17 116.23 28.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -167.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -92.22 -25.45 18.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.098 . . . . 0.0 108.29 179.532 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 29.5 tpt85 -149.34 123.79 9.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 110.249 178.263 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.78 156.09 4.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.239 -178.114 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -87.15 147.41 25.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -73.38 -29.92 62.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 177.539 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.446 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.8 141.52 3.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.557 1.161 . . . . 0.0 110.972 178.111 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.3 t70 63.85 21.19 12.55 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 176.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.446 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.4 m-85 -134.59 154.27 79.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 173.259 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.41 26.92 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.498 1.788 . . . . 0.0 111.005 175.178 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -71.86 156.24 39.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 177.166 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -99.67 129.91 45.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 176.69 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -92.85 163.53 13.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 110.251 -176.203 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -78.72 -169.48 1.76 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 108.245 -169.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' THR . . . . . 0.507 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.8 p -144.03 92.15 2.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.458 177.141 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -49.21 -19.68 1.81 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.12 . . . . 0.0 110.958 -179.092 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 71.9 mt -92.08 20.81 5.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 0.796 . . . . 0.0 109.281 -179.698 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' SER . . . . . 0.507 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.4 m -166.27 165.1 17.61 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.476 1.11 . . . . 0.0 110.062 -177.086 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -109.83 -17.25 13.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 176.533 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.48 174.78 9.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.345 -176.206 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 10.3 t -124.2 90.54 50.66 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 108.276 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 153.46 41.58 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.519 1.8 . . . . 0.0 111.024 -177.053 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 29.1 mtt180 -73.82 156.12 38.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.132 . . . . 0.0 110.366 178.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 178.754 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -150.1 41.9 0.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 177.156 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.8 t -139.38 128.33 23.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 108.275 176.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -79.95 -77.01 0.97 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 -178.879 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.6 m -78.88 151.43 76.43 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 110.065 -178.514 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -42.26 0.53 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.508 1.794 . . . . 0.0 110.98 176.703 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.4 p -70.99 -12.13 61.36 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.539 1.149 . . . . 0.0 110.036 -176.455 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.0 t-20 -45.98 116.41 3.4 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.876 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -4.82 15.96 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.468 1.773 . . . . 0.0 110.982 -176.006 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 8.8 t -77.69 -57.1 3.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 -176.316 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 32.1 p -81.66 173.07 12.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 108.258 -174.585 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.563 ' O ' ' C ' ' A' ' 16' ' ' ALA . 5.6 p-10 -88.44 15.73 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.368 -172.222 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.563 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 29.3 62.0 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 175.828 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.94 -65.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 178.451 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 t -95.31 8.09 44.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -175.518 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.0 t 71.88 12.76 6.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 108.325 169.582 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -122.1 150.9 41.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -176.174 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.4 mt -65.07 169.15 5.7 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -176.01 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -88.89 163.02 36.49 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 169.136 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.11 119.93 5.82 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.56 1.821 . . . . 0.0 110.915 -179.342 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 123.28 -24.04 6.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.538 1.149 . . . . 0.0 111.005 -174.644 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -98.28 144.24 27.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.38 -179.124 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -112.51 -10.85 13.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 -176.475 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.6 p -158.07 177.23 11.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.546 1.154 . . . . 0.0 108.303 -176.719 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.25 -45.6 3.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 179.132 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -170.57 160.39 7.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.366 -174.02 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.39 166.16 14.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 110.981 -179.688 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.4 mt -64.05 -30.78 71.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 0.787 . . . . 0.0 109.314 178.915 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.2 m -115.15 41.72 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 108.354 179.675 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 10.4 t -142.91 118.39 10.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 108.257 177.571 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.7 t0 -76.38 62.1 1.78 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 176.268 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.489 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.9 pt20 32.72 43.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.009 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 165.42 -47.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 166.04 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.42 ' O ' ' N ' ' A' ' 34' ' ' ASP . 26.1 mmm180 -106.86 170.74 7.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.367 -179.739 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 56.7 m-85 -74.88 161.99 29.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.939 169.798 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 29.0 mtpt -107.36 112.19 24.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.375 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 58.3 mttp -49.36 160.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -176.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 61.4 tttt -53.35 162.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -177.131 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.506 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 26.1 ttm105 85.26 16.23 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.552 1.157 . . . . 0.0 110.315 178.793 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -106.72 145.14 32.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 176.171 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . 0.459 ' CD1' ' N ' ' A' ' 44' ' ' ILE . 2.0 mp -100.12 113.3 35.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -170.449 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -95.11 -19.36 20.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 -176.767 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.6 tpt85 -149.47 120.35 7.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.6 155.98 4.37 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.501 1.126 . . . . 0.0 109.25 179.83 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.59 156.24 24.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 109.206 -178.863 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mmt85 -123.19 57.97 1.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.411 1.069 . . . . 0.0 110.295 178.437 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 163.62 -142.2 7.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.1 . . . . 0.0 110.991 -178.139 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.2 t0 -101.73 43.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.369 -179.12 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -120.64 160.33 44.7 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 179.53 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 150.62 38.11 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 176.597 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 34.3 m-20 -75.79 157.72 33.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 177.472 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -95.1 129.63 42.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 -179.514 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -102.91 154.4 19.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -175.8 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -86.48 -172.44 4.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 108.259 -177.752 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 43.8 p -106.06 -34.18 7.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.383 179.567 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 89.08 26.71 25.47 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.019 -176.379 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 68.3 mt -140.68 16.82 2.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.325 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.06 153.68 24.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.378 1.049 . . . . 0.0 110.007 -177.438 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -93.68 -15.71 25.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -178.127 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -78.91 174.78 11.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -178.099 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 13.1 t -121.7 98.07 46.0 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.301 -178.257 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 136.06 20.06 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.456 1.766 . . . . 0.0 110.982 178.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 36.5 mtt180 -72.72 159.51 33.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.281 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 176.714 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.0 m . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 44.8 t0 -124.91 34.62 4.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.403 1.064 . . . . 0.0 109.341 -179.356 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -136.53 -86.57 0.33 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.294 176.518 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.75 -56.57 0.48 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 178.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.3 m -86.24 146.39 42.38 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 110.054 -176.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.07 -42.28 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.494 1.786 . . . . 0.0 110.962 177.297 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.8 p -89.33 39.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.022 -174.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -95.54 114.8 64.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 173.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -12.88 21.62 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.484 1.781 . . . . 0.0 110.986 -176.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 82.3 m -82.11 -27.97 32.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.34 177.578 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 4.2 t -98.71 151.4 20.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.359 -178.137 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -81.01 121.42 26.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 109.296 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -77.0 -30.01 55.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.103 . . . . 0.0 109.243 -172.626 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.12 -50.51 47.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -176.172 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.3 m -88.16 -17.78 30.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.405 -178.885 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 21.3 t 70.7 8.15 6.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 108.274 179.252 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.5 tmtt? -127.77 133.0 49.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -175.087 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 pp -60.99 133.44 56.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -174.917 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 19.2 mtt-85 -85.57 163.38 44.61 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.304 -177.571 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 119.3 5.61 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -178.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 153.12 -35.47 0.77 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.555 1.159 . . . . 0.0 110.938 -171.432 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -102.3 157.32 16.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 0.78 . . . . 0.0 109.31 173.329 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -83.7 -28.53 28.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 110.281 176.873 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.9 p -165.0 164.51 20.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 108.262 175.417 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -101.46 -46.43 4.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -176.76 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.9 p-10 -148.78 162.8 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 0.0 109.339 -176.621 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 152.04 175.71 23.99 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 110.975 177.87 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.9 mt -81.25 -27.31 35.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 0.795 . . . . 0.0 109.305 179.506 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 90.5 m -112.55 35.49 3.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.467 1.104 . . . . 0.0 108.323 178.212 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 43.6 t -139.77 129.61 24.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 108.278 -179.399 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.47 ' O ' ' C ' ' A' ' 35' ' ' GLN . 3.5 t70 -146.37 162.71 37.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 178.606 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.47 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.5 pt20 32.34 55.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.288 179.756 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 5.3 m 54.33 40.68 31.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 108.319 169.56 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -171.93 -171.14 0.84 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -83.9 142.83 30.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.965 177.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.4 ptpt -99.19 146.12 26.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 171.362 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.6 175.56 10.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -162.767 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -55.95 174.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 40.6 mtt85 63.67 43.03 5.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.308 -179.122 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 t -141.47 136.81 31.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.376 174.182 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 30.8 mm -81.5 122.74 36.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.73 -27.42 13.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 108.356 179.578 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.5 ttt85 -157.61 154.94 29.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.343 -179.367 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 6.0 mm -97.73 155.67 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.236 177.626 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.16 146.53 29.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 109.36 -179.341 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 3.4 mmp_? -94.32 -38.85 10.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 179.2 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -91.13 -144.16 12.35 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.568 1.167 . . . . 0.0 110.951 177.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -100.06 41.62 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.505 0.768 . . . . 0.0 109.338 -179.503 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.14 161.31 23.36 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.155 . . . . 0.0 110.945 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.09 22.41 Favored 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.541 1.811 . . . . 0.0 110.992 174.839 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -52.47 149.02 6.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 177.273 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -87.82 138.59 31.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -175.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 13.2 mtm-85 -103.94 160.24 14.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.318 178.268 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 94.8 m -73.23 178.09 4.7 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 108.271 176.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 14.2 p -102.1 -39.85 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 178.796 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 105.1 11.99 28.5 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.478 1.112 . . . . 0.0 111.038 178.84 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 pp -151.18 29.16 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.306 176.22 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -151.14 153.28 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.012 -178.08 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -102.95 -19.13 14.72 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.7 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.95 169.1 17.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.266 -177.774 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.9 t -138.16 87.24 16.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 108.339 -177.496 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.65 28.08 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.773 . . . . 0.0 111.002 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 14.9 mtt85 -72.99 159.15 34.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.355 179.178 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.9 t90 . . . . . 0 C--N 1.323 -0.575 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 177.173 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -123.6 29.37 6.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 175.771 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -162.94 174.75 11.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 108.24 179.58 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -161.11 61.34 0.29 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.615 1.197 . . . . 0.0 111.007 177.528 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.6 m -156.32 131.79 5.53 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.943 178.656 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -43.94 0.36 Allowed 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.52 1.8 . . . . 0.0 110.988 177.315 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.0 p -61.12 -29.49 69.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 110.009 -173.172 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 45.6 t-20 -63.7 113.39 9.74 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.6 1.187 . . . . 0.0 109.303 -176.388 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -4.7 15.79 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.591 1.837 . . . . 0.0 111.034 -178.581 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.521 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 77.3 m -77.67 -35.2 52.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 108.359 -176.604 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.1 p -136.9 173.45 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -163.355 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 56.77 -173.16 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 167.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 65.77 25.24 11.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.261 -178.312 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.85 -58.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.395 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 8.8 t -160.12 32.05 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.385 -178.049 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.11 -44.92 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 108.312 174.896 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.4 ttpt -79.9 -173.48 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -167.65 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.61 149.21 36.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 0.0 109.272 -175.8 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -83.23 161.79 56.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.295 179.918 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 118.5 5.29 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 115.29 -12.09 19.37 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 -169.094 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -121.98 128.55 51.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 0.765 . . . . 0.0 109.321 178.016 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -91.53 -12.14 35.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.293 -176.433 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.73 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 108.243 -177.528 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -110.43 -55.42 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 174.908 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -174.9 169.48 3.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 -176.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 151.07 -173.61 30.51 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 178.399 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 18.0 mt -72.28 -32.62 66.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 0.0 109.294 -179.849 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 78.9 m -121.45 18.2 11.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 108.246 -176.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.3 m -130.52 122.17 27.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.107 . . . . 0.0 108.271 177.822 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' ARG . 1.4 t70 -74.42 -178.39 3.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.351 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.7 OUTLIER -78.51 53.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.387 -179.169 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 152.76 -29.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 168.679 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 34' ' ' ASP . 4.6 ttp180 -129.35 -167.86 1.85 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 110.253 -176.03 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -89.71 167.77 12.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.155 . . . . 0.0 111.018 177.772 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -108.35 107.75 18.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 0.0 109.33 -179.6 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.2 mtpp -52.25 166.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 179.231 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.488 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.0 ttmm -53.59 164.6 0.5 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -177.044 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.488 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 38.7 ttt180 82.53 16.66 0.36 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.439 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -102.74 134.12 46.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 110.409 174.739 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 18.3 mm -86.46 113.28 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -176.517 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -100.8 -21.5 15.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 108.328 177.842 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.4 ttm180 -147.3 121.26 9.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.28 178.681 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.84 156.85 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.272 179.155 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.04 132.83 34.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.34 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.89 65.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 178.831 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 158.54 -143.29 9.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.56 1.163 . . . . 0.0 110.944 -178.749 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.1 t70 -103.33 43.44 1.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 0.769 . . . . 0.0 109.297 -179.389 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -116.82 160.4 36.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.975 179.646 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 140.38 25.39 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.417 1.746 . . . . 0.0 110.992 177.661 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -63.24 157.91 21.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.401 1.063 . . . . 0.0 109.317 178.7 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -103.7 124.87 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -177.009 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.0 mtm180 -100.87 159.97 14.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 -177.464 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.36 -174.13 3.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 108.334 -176.919 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.6 p -99.26 -41.18 7.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.675 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 94.79 27.89 10.8 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.958 -178.114 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 41.1 mt -135.81 12.84 3.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.805 . . . . 0.0 109.302 178.059 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.01 165.82 33.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 110.092 -176.498 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.63 -20.88 17.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 178.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.42 168.8 13.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.124 . . . . 0.0 109.332 -176.011 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.8 t -127.28 89.04 52.63 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 108.27 -176.207 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.14 25.44 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 110.99 -179.171 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 13.5 mtt85 -75.99 168.8 19.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 179.532 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 108.019 174.15 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 95.6 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 23.8 m-20 -153.04 32.48 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 169.87 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.59 138.26 33.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 108.351 -173.745 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -96.6 -36.16 5.18 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.117 . . . . 0.0 110.945 177.784 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.3 t -161.09 146.85 11.03 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.98 179.71 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -42.76 0.46 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.519 1.799 . . . . 0.0 111.012 177.854 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.1 t -62.35 -29.91 70.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 110.051 -177.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 64.0 t-20 -65.02 119.32 57.51 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 177.836 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 53.39 3.31 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.442 1.759 . . . . 0.0 111.018 177.532 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 90.1 m -133.17 5.89 3.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.406 1.066 . . . . 0.0 108.328 174.885 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 t -147.82 152.2 37.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 108.291 -166.743 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -116.26 139.79 50.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 173.465 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -98.86 36.43 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.135 . . . . 0.0 109.269 -176.418 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -103.8 -55.44 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.782 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 2.1 p -113.31 14.36 19.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 1.166 . . . . 0.0 110.369 -177.207 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 52.4 t 71.33 4.07 4.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 108.329 175.26 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 179.07 4.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.414 1.071 . . . . 0.0 109.284 -175.429 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.465 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.5 OUTLIER -80.57 166.45 21.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 109.261 -175.16 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -87.07 161.48 46.6 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 110.273 175.617 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 118.62 5.32 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.512 1.796 . . . . 0.0 110.955 -176.205 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 110.06 2.63 29.96 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -172.692 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -131.78 132.49 43.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.776 . . . . 0.0 109.29 176.638 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -91.42 -31.48 16.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 -178.67 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.48 177.87 9.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 176.938 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -93.89 -53.47 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 0.0 109.258 -176.819 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -173.42 142.82 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 -175.484 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.433 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -155.6 16.39 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -173.639 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.6 mt 61.06 4.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 0.786 . . . . 0.0 109.253 -169.182 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . 0.433 ' N ' ' C ' ' A' ' 30' ' ' GLY . 68.2 m -149.77 25.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.302 -179.645 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.73 133.04 53.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.591 1.182 . . . . 0.0 108.29 -179.631 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . 0.498 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.3 t70 -78.47 65.08 3.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.322 -174.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 5.8 pt20 31.75 42.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 110.313 178.756 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 154.96 -52.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.304 173.783 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.1 -165.93 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 110.296 -178.177 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.5 m-30 -88.46 167.03 13.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.526 1.141 . . . . 0.0 110.954 172.604 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.7 mtpt -106.76 -175.22 2.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 -173.653 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.1 ttmt -115.77 155.85 27.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 171.552 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 43.7 tttt -51.41 168.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 178.595 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.1 mtt180 73.95 24.99 1.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.237 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -104.59 141.06 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.386 173.438 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 39.8 mm -86.07 120.35 35.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -175.734 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -102.93 -27.75 12.44 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.255 -179.675 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.66 143.64 25.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -176.727 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.5 mm -90.09 158.49 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 178.545 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -78.15 149.32 33.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.306 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.54 -27.09 55.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 174.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.48 138.57 2.96 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 176.932 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.8 t70 62.3 22.33 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 0.785 . . . . 0.0 109.263 177.904 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -134.12 157.29 77.97 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 111.049 173.57 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.79 27.4 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.5 1.79 . . . . 0.0 111.035 170.276 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -66.39 148.81 51.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.275 177.872 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -72.94 137.42 45.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 109.311 -177.844 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 61.2 mtm180 -112.99 147.47 37.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 174.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.27 -169.22 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.085 . . . . 0.0 108.302 -175.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 74.3 p -100.59 -22.25 15.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 110.434 178.578 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 97.73 -56.52 1.15 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.41 1.069 . . . . 0.0 111.041 -178.69 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 97.4 mt -88.15 39.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 0.769 . . . . 0.0 109.3 -177.538 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -152.21 150.25 29.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.023 174.85 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.454 ' O ' ' CG ' ' A' ' 62' ' ' ASN . 0.1 OUTLIER -106.4 -5.76 18.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.33 -176.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.13 163.33 27.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 171.586 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -142.74 92.96 6.94 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.277 -173.677 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 128.96 11.91 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.492 1.785 . . . . 0.0 111.018 173.469 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 25.8 mtt-85 -79.37 159.01 27.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -176.219 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.3 t90 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 107.995 174.101 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -102.75 -5.82 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -179.218 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -157.13 174.65 15.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 108.322 -178.749 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.72 81.33 0.23 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.561 1.163 . . . . 0.0 110.923 -177.639 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -159.68 124.08 2.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.772 . . . . 0.0 110.043 175.898 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -43.2 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.613 1.849 . . . . 0.0 110.996 177.727 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 26.5 t -62.99 -28.0 69.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.056 -177.72 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 47.5 t-20 -72.58 115.9 44.22 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.537 1.148 . . . . 0.0 109.248 179.406 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 -12.49 21.67 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.489 1.784 . . . . 0.0 111.002 -178.348 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 21.7 m -79.83 -17.43 53.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 108.337 -178.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.1 m -121.84 154.5 36.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 108.293 -171.676 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.555 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 53.31 -164.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.319 156.573 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.555 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 63.58 29.21 15.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.375 1.047 . . . . 0.0 109.298 178.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.45 -57.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.0 t -159.03 31.22 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.402 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.19 -1.19 2.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 108.28 174.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.69 166.46 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 -170.211 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 6.4 mt -60.25 162.82 5.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.319 -179.665 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.0 mtt85 -87.59 161.38 45.32 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 173.652 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 118.26 5.19 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.534 1.808 . . . . 0.0 111.021 179.191 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 113.78 -15.29 21.69 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.443 1.089 . . . . 0.0 111.029 -172.648 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.7 124.15 41.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 0.777 . . . . 0.0 109.305 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 38.3 tp60 -91.82 -26.6 18.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -174.929 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 31.9 p -153.72 178.75 9.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.285 -175.758 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -123.86 -57.67 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.233 -176.001 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -144.44 149.25 35.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.24 173.06 27.19 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.473 1.108 . . . . 0.0 111.028 178.555 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.8 mt -80.46 -30.34 37.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 0.732 . . . . 0.0 109.331 179.143 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 71.5 m -114.66 38.81 3.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 108.285 179.779 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.3 t -141.3 131.13 24.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 108.347 178.861 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -80.72 -177.73 6.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.9 OUTLIER -78.15 52.43 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.182 . . . . 0.0 110.294 -178.347 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.6 m 153.01 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 108.27 164.664 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 74.5 mtp180 -134.46 173.82 11.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.347 -173.757 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -66.83 135.93 54.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.944 178.043 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -90.96 -179.14 5.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.31 175.571 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 60.2 mttp -99.25 160.8 14.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.293 -176.634 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.8 ttmt -60.73 -174.11 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.341 174.189 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 6.2 mtp180 74.77 39.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 176.242 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -145.31 147.35 32.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 172.869 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 28.8 mm -80.17 116.49 24.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.075 . . . . 0.0 109.318 -172.797 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.67 -31.86 12.49 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.449 1.093 . . . . 0.0 108.259 177.069 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -151.3 124.34 8.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.363 -176.454 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.8 155.53 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 176.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -79.19 148.7 32.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.328 -179.517 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -80.97 -19.61 43.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 177.107 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.536 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 146.92 146.06 4.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 177.049 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.482 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.3 t70 69.26 14.66 8.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 0.0 109.238 174.905 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 6.1 m-85 -143.01 154.78 62.18 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 110.999 172.118 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 148.2 35.19 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.555 1.818 . . . . 0.0 111.014 170.434 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.16 156.58 17.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 176.544 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 t70 -101.38 135.7 42.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.278 -179.535 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 63.8 mtm180 -88.55 169.07 12.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.274 178.027 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -77.0 -170.42 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 108.306 -172.83 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' THR . . . . . 0.478 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.1 p -142.37 88.15 2.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 110.384 176.284 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . 0.444 ' C ' ' O ' ' A' ' 58' ' ' THR . . . -34.93 -42.65 0.36 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.593 1.183 . . . . 0.0 111.002 -174.748 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 82.3 mt -87.7 33.6 0.71 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 0.775 . . . . 0.0 109.344 -172.713 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' SER . . . . . 0.478 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.2 m -163.79 154.64 15.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.087 . . . . 0.0 110.034 177.183 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.53 -18.63 14.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.041 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.55 169.54 15.26 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 -179.886 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.1 t -138.17 84.71 19.97 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 108.304 -177.108 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 144.52 30.22 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.519 1.799 . . . . 0.0 111.019 173.725 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -78.01 -177.24 4.91 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 110.337 177.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.8 t90 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 107.974 176.678 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 20.47 12.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 178.118 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -135.01 -73.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.334 -179.653 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.55 30.51 32.87 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.558 1.161 . . . . 0.0 110.984 -176.695 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.8 m -150.6 141.35 14.64 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.541 0.789 . . . . 0.0 109.978 -179.277 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -42.79 0.46 Allowed 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.524 1.802 . . . . 0.0 110.944 176.233 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -58.33 -27.2 63.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.948 -176.66 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -53.62 114.18 5.9 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.172 . . . . 0.0 109.373 178.732 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -16.35 20.2 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.502 1.791 . . . . 0.0 110.989 -175.915 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.3 m -77.62 -42.1 36.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -173.088 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 17.1 p -112.58 177.34 4.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.247 179.34 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -129.86 -173.35 3.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -176.49 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.28 -38.22 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.429 1.081 . . . . 0.0 109.31 177.247 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.87 -3.59 58.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.248 -178.36 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.444 ' C ' ' N ' ' A' ' 20' ' ' LYS . 1.7 t -158.84 59.57 0.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.515 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 4.9 t -55.55 -14.67 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 108.286 178.258 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.444 ' N ' ' C ' ' A' ' 18' ' ' THR . 4.1 mptp? -80.46 101.97 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 175.004 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.9 159.77 16.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.059 . . . . 0.0 109.301 -177.421 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.86 172.16 4.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -163.888 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 118.83 5.42 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.471 1.774 . . . . 0.0 111.054 179.103 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 143.05 -40.95 1.2 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.45 1.094 . . . . 0.0 110.997 -167.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.65 155.93 16.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 0.0 109.292 168.459 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -87.6 -20.63 26.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.352 178.896 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -164.38 173.12 12.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.551 1.157 . . . . 0.0 108.299 -179.176 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -100.24 -40.07 7.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 176.18 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 179.91 161.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 172.16 -179.84 43.52 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.467 1.104 . . . . 0.0 110.967 178.576 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 39.5 mt -68.77 -28.68 67.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.765 . . . . 0.0 109.335 177.383 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 77.7 m -120.11 34.72 5.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 108.29 177.252 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 10.8 t -156.06 115.31 3.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 108.312 177.07 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -157.07 53.8 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 18.0 pt20 -171.01 33.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 176.04 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 23.8 m 53.57 28.54 7.95 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 108.236 -170.814 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -170.13 -173.2 1.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.262 179.791 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 46.6 m-85 -75.73 159.82 30.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 110.982 177.63 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -122.73 145.31 48.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 174.343 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.8 ptmm? -67.91 170.14 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -165.179 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.7 tttt -59.21 178.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 179.756 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 25.0 mmm180 64.93 45.24 3.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 176.669 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 13.6 t -144.45 149.07 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.39 167.612 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 23.9 mm -85.58 126.91 40.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 -168.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.9 p -99.08 -25.62 14.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.504 1.128 . . . . 0.0 108.368 177.163 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.8 tpt85 -157.43 147.79 20.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.345 178.78 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 4.3 mm -93.89 159.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.313 177.406 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -91.29 133.74 35.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 176.74 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 32.5 ptt180 -82.04 -17.75 45.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.297 -178.426 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -123.0 -143.51 6.4 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 0.0 111.012 -179.49 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -97.65 40.65 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.786 . . . . 0.0 109.296 -179.385 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -104.33 159.42 29.38 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.498 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 117.57 4.96 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.476 1.777 . . . . 0.0 110.979 177.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -52.45 151.67 3.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.368 176.076 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 15.8 t0 -92.68 135.17 34.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 -175.367 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -100.19 160.45 14.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.242 -179.262 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 11.9 m -74.76 179.91 4.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 108.343 -179.521 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 49.9 p -115.98 -57.41 2.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.422 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 116.16 -5.43 19.85 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.527 1.142 . . . . 0.0 110.969 -178.063 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -125.94 17.44 7.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 178.634 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -155.4 154.16 31.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.936 179.71 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.32 -10.48 17.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.275 178.614 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -80.49 175.96 10.2 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -176.251 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 38.5 t -138.45 84.9 18.59 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 108.303 -178.492 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.79 . . . . 0.0 111.008 -178.478 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.6 mtt180 -75.57 154.4 36.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.232 177.131 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 175.057 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.3 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -157.55 37.77 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 178.553 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -115.63 -82.85 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 108.268 -179.288 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.53 -40.71 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.453 1.095 . . . . 0.0 111.079 -177.636 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.4 m -146.8 145.59 23.36 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 0.0 110.026 177.892 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.19 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.533 1.807 . . . . 0.0 110.985 178.182 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.4 p -59.47 -28.69 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.046 -174.015 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -57.39 143.28 74.53 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.249 -178.599 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -9.48 20.72 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.988 179.503 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.452 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 47.7 m -76.61 -32.96 58.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 108.296 -179.886 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.0 t -109.16 161.55 15.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 108.308 -175.438 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -101.8 130.41 48.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 173.737 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.89 -19.82 61.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.261 -175.738 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.68 -61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -175.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.0 m -92.6 -13.8 29.12 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 110.393 -172.068 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 13.4 t 69.18 16.81 8.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 108.301 -179.697 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.6 mtpm? -109.58 153.2 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.504 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.0 mt -65.14 161.02 19.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.16 . . . . 0.0 109.322 -176.493 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.6 mtt-85 -82.76 156.95 67.53 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 110.313 167.787 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 116.75 4.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.483 1.781 . . . . 0.0 111.022 -178.097 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.48 -22.51 7.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.577 1.173 . . . . 0.0 110.932 -170.172 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -104.52 133.49 49.3 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 -177.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -92.98 -36.89 12.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -176.147 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -166.54 160.11 14.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 108.286 179.262 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.56 -48.46 5.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.256 -171.684 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -162.34 139.9 8.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.318 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.427 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -155.14 18.64 0.54 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.47 1.106 . . . . 0.0 111.024 -177.663 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.2 mt 55.27 12.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.36 -170.468 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . 0.427 ' N ' ' C ' ' A' ' 30' ' ' GLY . 54.0 m -150.78 -37.8 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.097 . . . . 0.0 108.31 -173.641 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 11.6 t -80.66 152.95 28.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 108.298 170.466 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -86.17 -175.16 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 176.64 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.569 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.7 50.51 0.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.255 -178.922 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.569 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 158.67 -32.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.334 162.222 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 54.2 mtp85 -137.34 170.96 15.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -178.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.39 161.0 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -172.805 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.2 mtpt -99.39 -172.37 2.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 177.369 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 26.3 mmtp -109.71 170.7 7.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 169.439 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.7 ttmt -55.04 174.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.293 176.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.8 mtt-85 74.54 18.87 2.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 110.298 176.604 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -103.49 134.72 46.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 177.16 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 41.6 mm -89.7 116.58 31.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -176.038 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -98.22 -18.95 18.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 108.228 179.067 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -155.68 124.15 5.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.249 177.618 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -79.5 157.96 4.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 178.639 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -75.91 151.65 37.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 178.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -26.72 46.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 110.34 175.317 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.457 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.31 139.82 3.17 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 177.083 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 35.4 t70 63.97 19.68 11.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 0.762 . . . . 0.0 109.37 177.22 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.457 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 8.2 m-85 -134.13 157.41 77.67 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.96 172.863 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 145.55 31.48 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.476 1.777 . . . . 0.0 110.961 171.834 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 52.5 m-20 -73.23 154.17 40.34 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 178.127 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -93.39 122.08 35.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -175.924 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -103.02 153.12 20.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 110.33 -178.551 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.44 -170.12 2.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 108.334 -176.146 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 3.1 p -99.33 -21.73 15.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.099 . . . . 0.0 110.39 178.6 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 109.94 -49.99 0.81 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.572 1.17 . . . . 0.0 111.005 -179.683 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 45.4 mt -96.74 41.79 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 0.767 . . . . 0.0 109.304 -175.318 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -134.02 153.29 51.88 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.508 1.13 . . . . 0.0 109.99 -179.371 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 12.5 t-20 -117.6 -3.1 11.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 176.28 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.68 164.99 12.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.359 173.189 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.7 t -122.47 90.02 49.48 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.159 . . . . 0.0 108.34 -179.357 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.5 26.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.489 1.784 . . . . 0.0 111.012 -179.75 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 mmt-85 -78.29 161.03 27.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.239 179.612 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 108.069 175.736 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.59 150.67 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 0.763 . . . . 0.0 110.325 175.88 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 -144.18 25.82 1.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 176.69 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 67.2 m -60.8 120.76 10.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.263 175.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 14.8 t70 -164.21 48.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 175.762 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 19.3 t -148.29 153.54 38.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 108.284 -176.457 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.24 34.06 2.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.53 1.144 . . . . 0.0 110.981 178.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.5 t -155.77 129.36 4.54 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.732 . . . . 0.0 110.013 178.235 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -43.66 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.455 1.766 . . . . 0.0 111.037 175.833 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 t -63.3 -28.17 69.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.983 -175.411 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -51.64 118.37 11.26 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.746 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -5.73 17.14 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.461 1.769 . . . . 0.0 110.955 179.334 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 71.1 m -78.32 -20.23 51.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 108.283 178.186 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.78 168.49 12.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.327 -171.208 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -124.98 140.77 52.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 174.808 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -101.17 39.22 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.59 1.181 . . . . 0.0 109.312 -177.198 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -109.3 -56.76 2.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.307 -179.708 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 m -122.22 12.49 10.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 110.378 -176.372 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.8 t 57.65 62.32 2.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.285 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 mttt -142.99 170.25 16.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 175.173 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -84.42 168.78 15.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -83.96 165.1 41.06 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.331 175.136 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 118.32 5.22 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.493 1.786 . . . . 0.0 111.004 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 101.08 7.38 50.09 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -170.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.71 128.27 40.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.307 176.895 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.2 tp-100 -98.63 -28.05 13.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 -175.708 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 23.7 p -155.41 174.81 14.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 108.247 -175.128 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.32 -60.06 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -174.792 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.66 157.62 5.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -176.619 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 170.1 -173.27 44.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 179.839 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 32.7 mt -74.59 -26.72 60.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.777 . . . . 0.0 109.283 179.655 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.0 m -123.97 18.26 9.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 108.247 -175.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.2 t -128.35 126.98 41.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.575 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -75.08 -178.51 3.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 175.899 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -79.01 50.95 1.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.088 . . . . 0.0 110.284 -178.296 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.39 -35.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 108.275 169.244 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -128.94 175.75 8.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 -171.041 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -69.39 163.7 24.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 177.405 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -101.65 177.35 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 175.922 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 67.0 mttm -107.53 165.85 11.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.283 178.476 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 52.6 tttt -54.49 164.31 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 178.406 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 27.2 mtt85 73.53 19.63 3.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 176.196 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -93.39 131.12 38.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.414 173.834 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.4 mm -74.78 106.8 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 -178.208 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -99.59 -25.86 14.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 108.325 -175.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 -156.65 156.13 32.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.333 178.282 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.0 mm -96.89 158.96 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 176.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.1 156.84 33.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.144 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mtt85 -91.79 -26.45 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 175.603 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.512 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 153.58 142.81 3.54 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 177.883 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 36.2 t70 66.53 15.95 10.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.295 176.607 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.512 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 7.9 m-85 -137.97 154.68 74.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.143 . . . . 0.0 110.984 173.372 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 158.21 42.11 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.449 1.762 . . . . 0.0 110.973 171.113 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -53.74 150.94 6.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 177.465 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.62 121.43 39.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -175.627 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mtp180 -110.6 153.51 25.07 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 -177.417 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.89 -175.58 5.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 108.307 -176.194 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.8 p -99.25 -29.45 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 178.686 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.8 30.54 10.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 177.004 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -148.52 27.79 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 175.815 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -155.63 162.05 40.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -178.819 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -97.96 -25.76 14.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 177.265 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.14 166.25 23.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -178.602 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -124.24 103.41 32.82 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 108.297 -177.498 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 137.59 22.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.458 1.767 . . . . 0.0 111.047 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.9 mmt180 -74.15 154.14 39.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -174.899 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -70.44 96.37 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 108.02 176.436 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 67.4 m-80 -61.39 105.55 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.325 176.248 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 54.8 t0 -77.87 80.15 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.774 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 31.9 tp . . . . . 0 C--N 1.37 1.467 0 C-N-CA 126.152 1.781 . . . . 0.0 113.099 171.024 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -124.48 164.82 18.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 0.741 . . . . 0.0 110.298 -179.018 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 59.83 -179.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.283 -179.825 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 65.5 m -50.93 124.5 11.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 108.235 177.531 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -124.8 27.57 6.76 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 176.091 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -157.08 164.03 38.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 108.292 -177.429 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.42 36.07 1.2 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.04 178.355 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 73.4 m -140.4 112.24 7.17 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.586 0.815 . . . . 0.0 109.994 178.479 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -41.42 0.67 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.523 1.802 . . . . 0.0 111.025 179.915 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 52.2 p -59.95 -28.18 67.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.017 -179.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 24.1 t-20 -70.44 115.24 32.98 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -9.26 20.65 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.539 1.81 . . . . 0.0 111.003 -176.298 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.423 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 99.0 m -80.86 -10.27 59.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 -174.675 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.3 p -153.61 170.85 19.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.544 1.153 . . . . 0.0 108.319 -175.646 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 t0 58.2 -162.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 170.847 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . 61.78 28.83 17.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 -178.755 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.85 -59.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.103 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.9 t -155.35 29.47 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.118 . . . . 0.0 110.415 -171.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 19' ' ' CYS . 42.0 t 56.92 27.83 13.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 108.304 171.637 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.5 tttm -138.06 157.4 46.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.314 -174.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 66.7 mt -50.36 157.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.456 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.08 164.32 39.3 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 172.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.13 5.53 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.474 1.776 . . . . 0.0 110.996 179.246 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.01 0.71 56.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.927 -173.294 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -116.45 116.6 27.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.275 178.616 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.53 -19.41 21.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 110.36 -174.106 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 16.4 p -158.09 160.04 36.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 108.234 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -132.02 15.55 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -176.844 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 31.7 t70 -173.49 151.34 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -178.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.74 142.82 5.06 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.415 1.072 . . . . 0.0 111.015 176.617 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.4 mt -66.02 -29.61 70.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 0.727 . . . . 0.0 109.35 176.904 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.1 m -100.44 32.71 2.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 108.298 177.73 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 30.5 t -136.24 126.84 27.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.297 179.18 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.5 t70 -70.42 -178.07 1.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 172.128 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.603 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.24 53.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.646 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.74 -32.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 108.326 168.803 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.485 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.9 mtm105 -126.9 176.94 6.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -174.327 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -68.67 169.74 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 179.89 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.7 mmtp -92.73 178.34 5.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 177.342 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 19.6 tptm -107.93 142.99 37.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 174.341 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.572 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 18.2 ttmm -45.34 143.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.615 1.197 . . . . 0.0 109.278 178.147 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.572 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 50.4 ttt180 92.34 -2.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.291 174.385 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -67.11 143.12 56.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.39 1.056 . . . . 0.0 110.417 170.469 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.2 mm -82.82 118.79 31.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.205 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -99.43 -31.76 11.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 108.302 -179.708 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.94 159.84 24.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 1.168 . . . . 0.0 110.304 179.26 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.1 mm -96.01 157.42 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 178.11 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -83.69 139.17 32.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.488 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.62 74.03 1.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.339 177.426 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 157.26 -140.25 6.99 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -176.693 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.52 20.93 18.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 0.752 . . . . 0.0 109.312 -179.411 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -95.06 161.56 27.85 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.946 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 144.92 30.75 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.454 1.765 . . . . 0.0 111.044 175.69 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.8 p30 -56.82 157.66 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.132 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -93.47 133.33 36.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -177.447 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.07 162.96 13.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.314 -176.432 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 64.9 m -85.87 164.79 17.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 108.275 -179.524 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.7 p -97.17 -23.92 15.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.468 1.105 . . . . 0.0 110.428 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.89 15.24 81.0 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.54 1.15 . . . . 0.0 111.002 -176.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 74.1 mt -135.57 20.68 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 0.798 . . . . 0.0 109.324 -179.492 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -158.2 164.57 36.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 178.629 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -18.82 14.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 178.219 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.13 170.11 17.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.351 -175.531 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.9 t -134.49 90.13 24.99 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 108.28 -177.576 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 136.74 20.87 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.536 1.808 . . . . 0.0 111.023 178.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 -73.33 154.4 40.12 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.499 1.125 . . . . 0.0 110.269 -179.572 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.52 92.67 1.92 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.012 -179.201 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.8 t-20 -161.8 108.27 1.34 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 178.741 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 24.3 t0 -91.38 60.51 4.16 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 177.744 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 30.3 tp . . . . . 0 C--N 1.37 1.469 0 CA-C-O 123.894 1.806 . . . . 0.0 111.921 -172.469 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 52.6 mp0 -90.8 148.06 22.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 0.0 110.259 -179.498 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 54.66 70.36 0.63 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.676 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 60.5 m -79.36 148.42 32.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 108.243 175.204 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -152.0 56.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 178.475 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.6 m -106.64 143.61 34.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.155 . . . . 0.0 108.245 -174.096 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -100.35 -24.38 9.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.019 171.579 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.2 m -160.41 152.9 17.4 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.518 0.775 . . . . 0.0 109.964 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -41.45 0.66 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.772 . . . . 0.0 111.012 177.364 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.5 p -61.31 -25.17 66.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -178.208 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 -51.39 125.44 26.42 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.214 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 -11.41 21.37 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 0.0 110.934 -179.362 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -76.69 -60.48 2.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -178.373 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.5 151.77 25.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 108.213 176.793 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -120.26 158.04 27.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 178.837 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.29 -25.39 23.95 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -177.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.14 -1.04 51.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 176.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.528 ' O ' ' N ' ' A' ' 20' ' ' LYS . 2.0 t -166.5 64.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 110.409 -179.608 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.482 ' C ' ' O ' ' A' ' 18' ' ' THR . 24.3 p -35.85 -32.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 108.23 179.835 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 18' ' ' THR . 4.6 ttpt -77.2 114.14 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 178.618 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.1 mp -58.12 161.85 3.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 -161.478 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -83.32 164.0 47.61 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 177.694 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 116.98 4.76 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.408 1.741 . . . . 0.0 110.998 174.541 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.56 -13.65 9.36 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -165.212 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -137.51 109.65 7.27 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 0.757 . . . . 0.0 109.244 175.131 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.07 0.88 35.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.086 . . . . 0.0 110.307 -171.226 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -158.4 171.62 19.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 108.269 -175.533 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -103.45 -40.63 6.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 177.724 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.5 t0 -173.81 156.35 2.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.285 -178.167 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 166.53 153.89 8.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.54 1.15 . . . . 0.0 110.911 178.773 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -65.58 -29.15 69.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.535 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 88.2 m -107.04 34.61 3.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 108.296 179.069 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 42.9 t -142.68 126.26 16.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.262 178.547 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.5 ' O ' ' C ' ' A' ' 35' ' ' GLN . 54.8 t0 -75.2 66.44 1.7 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 177.079 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.5 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.7 pt20 31.68 48.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.288 177.74 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 0.9 OUTLIER 165.28 -51.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 108.296 164.518 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 34' ' ' ASP . 88.8 mtm180 -116.03 170.04 8.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 23.7 m-85 -60.97 173.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 111.096 175.903 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -137.93 166.01 25.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.418 1.074 . . . . 0.0 109.261 171.824 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.84 171.82 10.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.532 1.145 . . . . 0.0 109.348 -166.054 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.6 ttmt -58.47 177.73 0.13 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.435 1.084 . . . . 0.0 109.276 175.694 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 76.4 mtp180 61.52 42.21 11.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 177.392 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.6 t -139.74 135.63 33.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.606 1.191 . . . . 0.0 110.398 174.126 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.5 mm -79.09 120.7 30.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -170.507 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.22 -28.83 12.44 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 108.264 175.338 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.84 128.79 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.333 179.19 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.39 156.54 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 177.016 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.37 150.19 27.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.852 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 1.9 ptt180 -103.68 24.64 10.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.325 -179.07 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -171.71 -142.27 3.65 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -97.24 40.7 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 0.771 . . . . 0.0 109.334 -179.283 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -110.01 159.92 30.07 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 128.61 11.67 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.437 1.756 . . . . 0.0 111.046 178.855 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 36.1 m-20 -64.09 155.27 31.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -92.82 133.84 35.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -178.388 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 mtm180 -108.68 159.83 16.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 110.241 178.587 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 74.3 m -72.33 177.33 4.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 108.328 -179.434 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 34.3 p -99.81 -66.94 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.076 . . . . 0.0 110.406 -178.401 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 164.69 -40.82 0.3 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 -178.243 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 48.5 mt -130.0 57.69 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 0.771 . . . . 0.0 109.31 -178.735 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -150.96 148.64 28.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.943 177.172 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -101.67 -25.23 13.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.611 1.194 . . . . 0.0 109.359 -179.137 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.62 171.95 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 -174.179 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.6 t -137.57 88.19 16.82 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.606 1.191 . . . . 0.0 108.322 -177.144 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 143.22 28.77 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.504 1.792 . . . . 0.0 111.01 177.432 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 -74.97 161.94 29.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.293 177.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -79.41 96.45 6.04 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 107.984 177.732 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.5 t-20 -50.89 144.06 9.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 109.346 178.501 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 21.2 t70 51.1 83.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -177.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 81.1 mt . . . . . 0 C--N 1.366 1.317 0 CA-C-O 124.382 2.039 . . . . 0.0 109.994 171.745 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.944 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -162.94 148.21 11.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 0.0 110.316 179.848 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 44.8 42.37 5.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.571 1.169 . . . . 0.0 110.378 177.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 25.9 m -59.11 123.85 18.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 108.341 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 8.4 t70 -145.04 27.37 1.29 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 169.392 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.8 t -88.97 126.08 35.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 108.336 -175.758 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.41 -39.78 5.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.033 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.2 m -142.89 152.51 59.07 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 110.036 -178.832 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -41.35 0.69 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.482 1.78 . . . . 0.0 110.989 -178.796 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 48.0 t -59.18 -26.88 65.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 32.3 t-20 -56.84 116.22 12.59 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.335 179.18 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -0.56 10.13 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.497 1.788 . . . . 0.0 110.962 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 27' ' ' CYS . 13.3 t -76.62 -22.87 53.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 177.527 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 43.9 m -89.87 160.71 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.123 . . . . 0.0 108.317 177.032 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 16' ' ' ALA . 13.0 t70 -102.16 15.72 28.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.799 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.597 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 24.98 71.01 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 178.502 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.24 -63.4 0.08 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.429 1.081 . . . . 0.0 109.263 -178.883 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 t -125.6 27.11 6.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.386 -176.199 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.404 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 37.6 t 67.44 11.56 8.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 170.914 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -113.33 161.78 16.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -175.023 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.7 -177.59 3.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -174.12 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.06 166.07 47.46 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 175.525 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.26 5.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.548 1.815 . . . . 0.0 111.0 174.64 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 103.15 -12.1 55.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 -170.15 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -112.63 154.66 25.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.357 177.846 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -146.33 23.37 1.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.316 -175.537 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.412 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.5 OUTLIER -163.53 161.25 23.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 175.636 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.96 -34.46 5.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.566 1.166 . . . . 0.0 109.271 166.7 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 19.5 p-10 -177.36 151.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -177.513 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 161.9 165.24 18.44 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.544 1.153 . . . . 0.0 110.945 179.288 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.3 mt -71.64 -27.55 63.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 0.723 . . . . 0.0 109.306 179.179 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 96.6 m -109.46 39.57 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.556 1.16 . . . . 0.0 108.259 177.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -140.18 135.53 32.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.247 179.317 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 1.0 OUTLIER -147.23 159.77 43.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 176.206 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.477 ' C ' ' O ' ' A' ' 34' ' ' ASP . 3.3 pt20 31.03 57.81 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.317 -177.411 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 m 48.13 46.08 19.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.11 . . . . 0.0 108.26 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.406 ' N ' ' O ' ' A' ' 34' ' ' ASP . 4.5 mtp180 -165.72 -170.45 1.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.36 177.651 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -80.44 169.78 17.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 111.041 174.733 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.2 ptpt -130.57 158.0 41.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 168.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 tptm -82.32 163.62 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 109.3 -166.325 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -53.49 167.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 173.17 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 9.6 ttm180 77.03 20.19 1.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 110.273 179.539 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.9 t -118.59 139.57 51.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.399 173.413 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.3 mm -79.7 119.27 28.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.281 -172.507 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -101.52 -31.11 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 108.266 176.194 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 16.4 tpp180 -152.95 130.97 11.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -178.554 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -78.52 157.93 4.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.282 176.556 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.05 144.0 41.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 26.1 tpt180 -73.01 -28.75 62.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 110.305 176.356 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 151.38 139.69 3.03 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 176.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.4 t70 63.42 20.83 12.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 0.0 109.328 177.138 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.0 m-85 -134.75 155.6 79.28 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 173.156 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 139.4 24.37 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.462 1.77 . . . . 0.0 110.976 170.511 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -59.48 152.72 21.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 177.31 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -98.95 135.22 40.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -177.131 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.0 mtm180 -108.67 163.75 12.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 84.7 m -71.44 175.97 5.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 108.288 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 60.6 p -95.68 -50.77 4.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.41 -179.2 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 134.61 -20.82 3.86 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.567 1.167 . . . . 0.0 111.06 179.43 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -142.22 39.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.329 -177.449 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.63 151.33 37.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.002 177.051 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.97 -14.07 16.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -178.602 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.2 168.55 18.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.635 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 11.8 t -143.54 80.65 12.83 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 108.266 -176.554 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 152.34 40.7 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.528 1.804 . . . . 0.0 111.009 174.351 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.55 -177.67 4.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.3 176.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -94.42 99.31 11.53 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 177.202 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 22.1 m120 -63.07 103.08 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 178.185 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -101.63 26.43 7.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 178.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.365 1.271 0 CA-C-O 124.031 1.872 . . . . 0.0 111.524 -176.186 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -154.02 138.59 16.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 0.749 . . . . 0.0 110.241 179.458 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 62.4 -179.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 -179.001 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 92.7 m 66.74 120.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 108.296 179.285 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -121.21 18.85 11.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 172.2 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 35.1 m -81.73 142.86 32.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 108.328 -178.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -121.18 13.23 9.63 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.512 1.132 . . . . 0.0 111.014 -179.457 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -163.26 160.09 18.32 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 0.763 . . . . 0.0 109.98 -179.703 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -41.07 0.71 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.031 177.14 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 23.2 t -96.57 40.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.983 -179.906 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.35 124.89 73.46 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 176.39 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 -24.13 13.0 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.504 1.792 . . . . 0.0 111.002 179.346 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.9 t -82.73 -61.43 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 108.303 -175.72 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.9 p -91.53 155.32 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 108.225 -175.778 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -90.2 152.53 21.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.22 177.313 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.07 61.71 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -178.267 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.95 -57.69 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.087 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 8.5 m -83.28 -24.97 32.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 19.0 t 75.96 -0.6 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 108.254 175.276 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.8 mtpt -118.5 114.44 22.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -173.809 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.409 ' CD1' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -51.21 147.32 5.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 175.569 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -88.8 162.73 37.68 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.255 -169.599 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 117.36 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.538 1.81 . . . . 0.0 110.928 177.406 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 149.27 -41.45 0.84 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -166.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -96.31 172.87 7.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 109.29 167.569 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -88.42 -31.07 19.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.596 1.185 . . . . 0.0 110.37 178.799 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.413 ' SG ' ' O ' ' A' ' 37' ' ' ARG . 20.7 p -170.8 -178.07 2.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 108.224 -177.111 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -113.44 -60.92 1.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 178.202 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.3 t70 -160.26 151.1 18.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 177.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.447 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -157.16 16.9 0.37 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.532 1.145 . . . . 0.0 111.059 -177.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.6 mt 59.08 6.4 0.67 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 0.781 . . . . 0.0 109.265 -164.254 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . 0.447 ' N ' ' C ' ' A' ' 30' ' ' GLY . 84.2 m -151.25 25.93 0.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 108.339 -177.342 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.408 ' CB ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 t -137.11 133.04 34.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.335 -174.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.453 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.4 t70 -67.06 179.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.238 175.874 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -79.77 17.76 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.59 1.181 . . . . 0.0 110.258 -177.074 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER 171.73 40.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 108.32 165.368 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.453 ' O ' ' N ' ' A' ' 34' ' ' ASP . 1.4 mmm180 -176.71 -174.64 0.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.258 -178.083 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -91.23 150.26 21.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 178.033 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -81.29 -176.23 5.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 179.077 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 71.2 mmtt -112.3 170.78 7.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.368 171.74 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 22.3 ttpt -61.69 168.08 3.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 178.401 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 83.3 mtt-85 71.93 23.03 3.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 110.306 176.196 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -102.7 135.72 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.422 175.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 7.1 mm -81.63 114.1 22.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -175.702 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -102.02 -28.04 12.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 108.287 -178.705 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.72 137.72 26.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -176.047 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.7 mm -88.12 158.61 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.411 1.069 . . . . 0.0 109.335 174.502 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -77.12 150.11 35.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 179.301 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -109.48 16.29 22.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.297 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -162.23 -141.06 3.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 179.389 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -96.12 41.13 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 0.779 . . . . 0.0 109.356 179.758 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -113.56 161.64 26.39 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.567 1.167 . . . . 0.0 111.029 179.746 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.28 26.49 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.578 1.83 . . . . 0.0 111.026 174.164 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 -64.04 158.05 23.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.26 -179.298 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -90.74 136.99 32.71 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.571 1.17 . . . . 0.0 109.285 -176.508 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -109.3 151.21 26.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.32 174.594 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -89.6 -169.05 2.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.075 . . . . 0.0 108.352 -171.035 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.5 p -99.61 -38.01 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.394 176.145 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 115.52 -53.86 0.6 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.145 . . . . 0.0 111.011 177.73 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -80.64 1.84 28.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 109.33 -174.582 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -112.51 154.81 25.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.005 -178.773 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.408 ' ND2' ' CB ' ' A' ' 33' ' ' CYS . 1.5 m120 -104.99 -3.49 23.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.363 177.465 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.24 163.79 19.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 179.478 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.4 t -139.2 92.44 10.7 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.415 1.072 . . . . 0.0 108.306 -175.387 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 133.32 16.31 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.52 1.8 . . . . 0.0 111.026 175.381 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.8 mtt85 -78.12 159.74 28.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.33 179.723 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.0 t90 -74.57 96.69 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.11 . . . . 0.0 108.038 177.6 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -137.08 127.57 26.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.239 175.026 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 12.7 t0 -65.97 139.75 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.567 1.167 . . . . 0.0 109.307 179.403 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.8 tt . . . . . 0 C--N 1.367 1.328 0 CA-C-O 124.537 2.113 . . . . 0.0 110.626 -176.327 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 49.9 tt0 -68.04 132.7 47.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 0.0 110.248 -179.484 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -141.27 178.21 7.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.299 -179.829 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 4.1 m -60.39 117.46 5.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 108.328 176.509 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -113.91 17.38 17.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.597 1.186 . . . . 0.0 109.296 179.312 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.45 176.18 10.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -175.211 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.67 57.04 0.33 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.973 178.835 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.7 m -134.63 121.83 15.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.523 0.778 . . . . 0.0 110.038 175.775 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -42.12 0.55 Allowed 'Trans proline' 0 C--N 1.361 1.232 0 O-C-N 124.464 1.77 . . . . 0.0 110.938 179.218 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 25.2 t -61.36 -27.47 68.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.044 -177.719 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -68.94 117.2 49.21 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 0.0 109.277 -177.476 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -7.45 19.15 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 175.744 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 64.4 m -81.1 -25.71 36.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 108.361 -173.739 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 41.2 t -141.26 155.55 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 108.314 -166.099 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.52 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 59.11 -173.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 167.915 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.52 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 72.78 24.87 2.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -176.894 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.64 -58.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.249 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 10.1 t -160.66 31.61 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.286 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.77 -40.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 108.277 177.84 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 70.5 mttt -79.76 -177.28 5.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.026 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.489 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -78.92 148.55 32.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 109.332 -175.634 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 22.7 ptt85 -81.12 159.96 66.85 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.332 171.251 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 118.04 5.13 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.526 1.803 . . . . 0.0 111.04 -172.251 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 116.18 -1.81 20.85 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -170.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -136.66 131.14 33.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.542 0.789 . . . . 0.0 109.273 176.446 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -97.47 -18.82 18.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.267 -176.429 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.1 p -159.95 -179.91 8.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 108.318 -175.439 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.022 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -133.42 143.89 49.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -177.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 171.13 161.55 21.97 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.494 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.3 mt -81.91 -29.41 32.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 0.788 . . . . 0.0 109.268 179.068 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.0 m -109.57 23.12 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 108.354 -176.204 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -138.31 150.32 46.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -176.116 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -86.53 -179.77 6.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 172.902 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.54 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 4.2 pm0 -82.54 45.97 1.02 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 -176.684 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.401 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 0.0 OUTLIER 171.8 -39.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 168.132 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 53.7 mtp180 -134.63 172.41 12.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -174.718 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -65.56 167.31 9.12 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 1.142 . . . . 0.0 110.961 -179.562 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -121.66 -176.92 3.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 175.394 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -103.98 172.25 6.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 -178.601 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.496 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 1.8 ttmm -56.86 169.17 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.338 178.909 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.496 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.9 ttt180 87.55 35.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 110.365 172.469 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -133.79 136.83 44.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.435 1.085 . . . . 0.0 110.42 174.276 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.7 mm -80.69 119.84 31.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.46 -26.89 15.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 108.354 177.061 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -155.92 128.62 7.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.245 178.141 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -83.82 154.66 3.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.525 1.141 . . . . 0.0 109.246 -178.113 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.3 132.13 46.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.59 1.181 . . . . 0.0 109.297 178.891 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.6 84.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 110.275 -179.067 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 150.15 -142.08 9.36 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.423 1.077 . . . . 0.0 111.009 -176.885 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.0 t70 -104.48 43.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 0.797 . . . . 0.0 109.253 -179.326 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -123.49 156.33 64.34 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.983 177.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 142.25 27.66 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.449 1.763 . . . . 0.0 111.033 177.055 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -73.04 153.37 40.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 177.72 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -92.38 127.59 37.92 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 -174.199 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -104.18 151.03 23.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.271 179.629 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 38.8 m -73.46 171.39 13.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.351 -177.88 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.6 t -103.88 -23.63 13.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.415 176.697 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.44 -60.88 0.33 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.596 1.185 . . . . 0.0 110.975 173.081 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -78.32 -1.67 34.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.753 . . . . 0.0 109.298 -167.89 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 2.2 m -116.75 155.39 28.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -101.27 -26.66 13.56 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -175.674 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.41 170.49 14.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -176.703 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.2 t -126.15 84.29 61.9 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.315 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.57 40.14 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.43 1.753 . . . . 0.0 111.007 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 26.2 mtt180 -73.3 157.14 37.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 110.299 179.132 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -74.58 96.26 2.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 176.02 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -51.74 124.27 12.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 175.89 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.1 t0 -79.91 76.62 6.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.106 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 32.9 tp . . . . . 0 C--N 1.37 1.462 0 C-N-CA 126.275 1.83 . . . . 0.0 113.052 171.561 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -64.17 99.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 0.759 . . . . 0.0 110.328 -179.818 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 56.9 30.99 18.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 110.354 -178.252 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.6 m -139.45 156.03 47.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 108.296 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.7 m-20 -150.66 35.06 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.3 -179.569 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 43.3 t -114.62 -75.12 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 108.302 -171.28 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 133.05 -36.1 2.2 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 0.0 110.996 -176.289 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.01 157.75 13.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 0.0 110.05 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -41.84 0.59 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.524 1.802 . . . . 0.0 111.004 -177.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 29.5 t -52.51 -28.49 20.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.024 -174.908 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.2 m120 -51.24 121.57 16.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.86 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -5.08 16.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.476 1.777 . . . . 0.0 111.043 176.085 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -74.33 -60.95 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 108.342 -179.732 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.2 p -84.58 175.73 9.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.325 179.032 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -102.02 154.61 18.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.346 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -76.34 -33.5 58.97 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.068 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.432 ' C ' ' OG1' ' A' ' 18' ' ' THR . . . -95.23 10.16 37.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 178.917 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.472 ' C ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -157.1 60.5 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 110.393 -177.574 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 30.0 p -42.85 -26.99 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 108.281 175.906 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' C ' ' A' ' 18' ' ' THR . 49.7 tttm -82.23 117.89 22.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 172.075 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -62.15 164.94 6.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 -165.75 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 38.8 mtm-85 -83.65 165.7 38.4 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 173.743 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.19 5.53 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.454 1.765 . . . . 0.0 110.904 -178.613 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.65 -36.92 2.01 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -169.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.21 142.21 40.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 0.783 . . . . 0.0 109.218 175.202 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.67 -28.4 12.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 110.248 -172.557 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.415 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -157.15 166.87 32.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 108.287 -174.686 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.415 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -108.36 -43.26 4.38 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 178.374 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 44.6 t0 -139.65 147.63 41.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -170.38 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.41 144.55 3.94 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.167 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -63.38 -27.98 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.262 178.493 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.6 m -109.78 40.87 1.81 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 108.264 -176.764 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.5 t -139.86 107.14 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.416 1.072 . . . . 0.0 108.319 -178.728 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 37' ' ' ARG . 4.5 t0 -107.76 139.94 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.242 -177.724 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 45.08 47.19 9.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.147 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 70.54 13.85 7.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 0.0 108.34 167.685 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 34' ' ' ASP . 13.0 mtp180 -143.39 172.84 12.22 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.373 -178.821 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.1 m-85 -71.93 157.68 37.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.357 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.0 pttt -130.53 144.82 51.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 171.72 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.01 178.43 2.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -165.869 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -56.07 177.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 -178.693 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 61.9 mtt85 67.61 36.12 3.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.499 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -119.8 134.91 55.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 174.589 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.0 mm -83.21 116.05 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -174.668 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -99.61 -23.85 14.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 108.267 177.651 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.2 tpm_? -157.98 127.72 5.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.278 178.491 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -83.16 155.45 3.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 176.441 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.72 140.95 35.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -177.925 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 57.8 mmt-85 -109.36 63.1 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 176.096 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.61 -143.91 9.29 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -179.339 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -101.81 43.02 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 0.722 . . . . 0.0 109.258 -178.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -118.66 160.35 40.57 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 179.461 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 134.64 17.98 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.542 1.812 . . . . 0.0 111.042 177.436 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 15.1 p30 -59.71 156.36 14.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.309 177.481 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -97.89 130.9 44.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.589 1.181 . . . . 0.0 109.357 -174.57 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 10.0 mtm180 -110.18 152.59 25.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.455 1.097 . . . . 0.0 110.323 175.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.69 -159.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 108.265 -174.501 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.2 p -115.85 -55.95 2.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 110.377 -178.716 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.8 -24.33 3.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.127 . . . . 0.0 110.955 177.573 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.419 ' N ' ' CD1' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -112.6 26.61 10.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -175.902 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -151.01 152.31 33.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.995 176.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -17.44 16.71 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.536 1.148 . . . . 0.0 109.25 -177.456 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.39 177.33 8.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -175.6 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.5 t -126.93 88.29 54.75 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 108.352 -178.108 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 156.31 42.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.525 1.803 . . . . 0.0 110.958 179.674 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 23.8 mtt-85 -71.91 153.31 41.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.311 -179.406 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -79.96 98.05 7.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 108.04 178.395 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 27.9 m120 -56.58 149.46 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 174.173 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.35 112.28 4.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 109.35 -179.827 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.367 1.364 0 CA-C-O 124.078 1.894 . . . . 0.0 110.942 172.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 41.5 tt0 -78.16 141.54 38.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 0.759 . . . . 0.0 110.295 178.817 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -159.11 68.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 178.821 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 58.3 m -58.06 122.27 12.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 108.32 -179.649 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -148.34 28.26 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 109.259 173.59 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 50.8 t -90.96 144.99 25.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.266 -174.824 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.67 -35.63 4.0 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -162.94 158.36 18.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.405 0.709 . . . . 0.0 110.01 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -40.88 0.79 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.502 1.79 . . . . 0.0 111.07 -178.431 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -51.96 -30.74 26.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.053 -177.101 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -60.96 130.04 90.83 Favored Pre-proline 0 C--N 1.323 -0.549 0 O-C-N 124.529 1.143 . . . . 0.0 109.254 179.681 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.98 -5.29 16.61 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.439 1.758 . . . . 0.0 110.946 176.502 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 60.8 m -75.1 -32.62 61.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 108.241 179.746 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 61.5 m -89.69 160.97 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 108.266 179.371 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.566 ' O ' ' C ' ' A' ' 16' ' ' ALA . 11.4 t70 -103.62 15.12 29.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 176.688 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.566 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 27.37 69.01 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.073 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.42 -70.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 1.9 p -99.63 15.88 25.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.413 1.07 . . . . 0.0 110.378 -171.005 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 53.7 t 66.66 8.97 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 108.276 177.287 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 25.7 ttpt -119.76 155.42 32.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.136 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -70.64 169.06 15.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -172.357 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 46.5 mtp85 -83.62 165.18 41.36 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 174.203 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.7 5.01 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.522 1.801 . . . . 0.0 110.986 174.488 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 102.67 18.44 16.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -168.461 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.46 125.17 9.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 109.307 174.494 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -23.4 16.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 -175.672 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -150.52 174.84 12.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 108.282 -177.625 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -93.7 -57.18 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -178.277 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -168.56 163.77 12.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -177.506 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.85 170.53 24.55 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -179.153 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.9 mt -67.29 -26.67 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 178.05 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.6 m -120.67 36.9 4.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 108.257 -178.773 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.4 t -139.01 126.99 22.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 108.278 175.551 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.481 ' O ' ' C ' ' A' ' 35' ' ' GLN . 17.6 t70 -80.1 60.3 3.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -176.795 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.542 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 3.2 pt20 32.51 42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.243 179.823 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 159.3 -53.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 108.274 170.458 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -99.95 -176.56 3.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.337 -179.079 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -95.01 160.94 14.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 111.024 174.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -103.38 -174.88 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.437 1.086 . . . . 0.0 109.312 -176.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.02 162.88 18.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.356 178.077 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.415 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 3.8 ttpm? -55.54 164.72 0.97 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.238 -176.713 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.415 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 23.0 ttt85 80.63 16.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.108 . . . . 0.0 110.368 175.279 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -99.24 133.85 42.94 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.601 1.188 . . . . 0.0 110.436 174.654 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 44.2 mm -77.3 118.13 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.274 -174.707 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.39 -30.48 11.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 108.405 -175.835 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -145.86 147.4 31.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.2 mm -93.91 157.74 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 -179.502 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -118.6 160.69 21.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 178.369 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 23.0 ptt-85 -79.39 128.28 33.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.097 . . . . 0.0 110.282 179.72 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 86.39 -147.38 21.45 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.479 1.112 . . . . 0.0 110.954 175.03 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.7 t70 -94.92 38.29 1.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.514 0.773 . . . . 0.0 109.27 179.258 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -74.58 161.55 77.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.746 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 97.0 1.04 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.547 1.814 . . . . 0.0 111.051 169.292 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.6 m-20 -53.19 154.05 3.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -177.278 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -73.86 147.09 43.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -175.094 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -131.93 149.11 52.53 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -82.46 -171.19 3.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 108.272 -171.547 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.4 p -102.39 -28.93 11.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.372 -179.674 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.5 -41.1 2.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 -179.684 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -100.04 40.43 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.301 -176.678 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.2 m -152.56 154.58 35.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 178.865 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.63 -22.91 14.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 176.17 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.65 166.84 21.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 179.503 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -138.6 96.18 9.71 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 108.283 -175.041 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.53 19.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 176.694 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 47.0 mtt180 -73.31 164.21 27.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.079 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -73.89 88.85 1.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 176.568 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 36.4 t30 41.39 -148.73 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.559 1.162 . . . . 0.0 109.314 -177.053 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -108.68 129.88 55.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.078 . . . . 0.0 109.282 179.673 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.1 mm? . . . . . 0 C--N 1.369 1.455 0 CA-C-O 124.78 2.229 . . . . 0.0 109.896 -153.309 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.043 0 N-CA-C 110.93 -0.868 . . . . 0.0 110.93 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -154.9 159.42 40.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 0.762 . . . . 0.0 110.346 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 51.6 mt-10 -80.71 143.98 32.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.271 -178.343 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 18.7 m -141.42 124.28 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 108.27 178.746 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -104.81 -1.84 25.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.349 172.549 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.65 167.3 14.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 -175.314 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -140.25 25.58 2.62 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.631 1.207 . . . . 0.0 110.995 175.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.5 m -150.15 137.02 11.18 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 -179.293 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.21 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.025 176.273 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 61.3 p -55.63 -28.91 57.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -176.027 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 57.7 t-20 -53.28 114.49 6.13 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.172 . . . . 0.0 109.288 177.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -10.03 20.97 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.414 1.744 . . . . 0.0 111.011 -177.611 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.442 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 55.9 m -78.78 -31.15 45.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 108.292 174.654 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.2 t -93.39 164.2 13.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.398 1.061 . . . . 0.0 108.271 -174.831 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -132.54 159.21 40.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 174.319 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -106.23 36.79 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.391 -174.635 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -101.82 -58.38 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 179.865 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 15.1 t -128.12 13.4 6.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 110.411 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.8 t 76.31 -1.45 2.91 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 108.332 170.008 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 ttpt -112.36 122.06 46.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.336 -174.528 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.416 ' N ' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -46.53 151.59 0.54 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.779 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.4 mtp85 -90.57 167.94 15.31 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 110.359 -164.685 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 121.32 6.48 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.506 1.793 . . . . 0.0 110.992 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.79 -41.71 1.42 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.497 1.123 . . . . 0.0 110.992 -165.62 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -101.78 143.39 31.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.277 166.15 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -82.87 -22.4 34.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.326 -174.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -160.46 173.12 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.361 178.5 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -75.15 -53.23 9.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 178.634 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -177.42 167.81 2.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -177.592 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 160.4 167.54 21.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.447 1.092 . . . . 0.0 111.024 178.7 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.1 mt -62.47 -29.73 70.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 0.79 . . . . 0.0 109.255 178.51 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 1.8 t -110.24 27.92 9.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 108.29 -178.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.1 t -125.87 120.34 30.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 175.236 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.503 ' N ' ' O ' ' A' ' 37' ' ' ARG . 27.3 t70 -73.48 71.33 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.444 1.09 . . . . 0.0 109.265 178.273 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.593 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.3 pt20 31.37 44.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 -179.035 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.593 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.34 -55.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 108.269 169.295 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.503 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.0 mtm180 -95.24 -173.34 2.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 178.309 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.5 m-30 -83.7 164.2 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 177.905 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.7 mmtp -100.74 129.76 46.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 177.853 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 8.2 ptpp? -60.28 155.29 18.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.36 179.773 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 13.7 ttmm -53.65 150.77 6.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 178.157 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 22.6 ttt85 89.93 3.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.315 169.627 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -85.55 144.8 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.424 172.47 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.5 mm -85.84 113.47 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -176.72 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -94.63 -25.34 16.81 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 108.33 177.499 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 45.4 ttm105 -153.53 124.55 7.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 179.704 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -84.99 153.21 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 177.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -100.07 127.86 46.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -178.527 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 5.2 mtm-85 -98.05 131.57 44.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 110.265 171.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 97.06 -138.55 13.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.455 1.097 . . . . 0.0 111.047 -172.409 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -120.12 53.75 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.268 -178.815 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -114.98 157.98 41.95 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.955 174.758 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 129.81 12.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.5 1.79 . . . . 0.0 111.024 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.21 163.83 26.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.391 1.057 . . . . 0.0 109.343 175.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 20.1 t0 -105.26 137.24 43.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.353 179.466 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.0 mtm180 -109.53 162.0 14.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 179.079 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -74.21 166.6 23.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 108.3 -176.207 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.3 p -107.34 -42.73 4.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.388 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 96.16 32.7 6.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 -179.175 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -159.65 28.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 0.0 109.277 178.458 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -162.68 173.92 13.22 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 109.976 -176.748 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -125.99 9.29 7.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.438 1.086 . . . . 0.0 109.37 175.49 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -95.6 174.29 7.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.362 -177.137 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.7 83.74 14.35 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.323 179.056 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 175.14 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.551 1.816 . . . . 0.0 110.99 -175.001 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 27.4 mtt180 -78.47 156.08 29.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 110.336 174.411 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -96.39 99.07 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 107.981 176.605 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 17.7 m120 -54.98 124.03 15.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 178.169 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 22.1 t70 -142.67 29.71 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 178.763 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.5 pp . . . . . 0 C--N 1.364 1.235 0 CA-C-O 123.613 1.673 . . . . 0.0 111.377 -177.647 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 11.3 tp10 -145.11 95.67 2.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 0.747 . . . . 0.0 110.334 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.3 tt0 -160.38 64.8 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.769 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.6 m -70.66 151.65 44.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 108.306 -179.365 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 32.1 m-20 -153.65 50.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 109.313 178.811 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.5 m -130.39 146.62 51.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 108.253 -177.53 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -98.36 -5.15 57.13 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 178.473 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.6 m -166.4 157.77 11.43 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.963 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.12 -42.27 0.52 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.477 1.778 . . . . 0.0 110.98 177.179 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.1 t -69.43 -14.94 63.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 110.007 -178.063 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.9 t-20 -44.29 110.79 1.07 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.366 178.853 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -13.4 21.21 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.516 1.798 . . . . 0.0 110.919 -175.819 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.7 m -76.94 -31.2 56.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 108.284 -179.377 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 66.4 m -84.72 167.65 15.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 108.313 174.011 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.524 ' O ' ' C ' ' A' ' 16' ' ' ALA . 10.2 t0 -90.41 15.24 11.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 -178.117 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.524 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 31.38 55.88 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 176.917 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -167.46 -55.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.701 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 m -85.8 4.49 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.396 -176.377 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 58.44 16.5 4.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.259 -178.509 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -138.51 155.16 48.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.582 1.176 . . . . 0.0 109.346 -172.866 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -59.19 165.35 2.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -176.165 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.4 mtt85 -87.16 162.14 44.36 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.245 168.623 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 117.83 5.05 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.035 174.438 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 118.58 -14.2 11.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.532 1.145 . . . . 0.0 110.976 -170.453 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.37 139.5 52.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.337 178.071 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.82 2.28 9.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.281 -175.71 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 95.7 m -148.5 149.75 32.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 108.265 -174.307 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -104.55 -37.04 7.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 170.507 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.2 p-10 -177.59 155.65 1.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.38 -179.183 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 158.45 154.04 7.01 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.541 1.15 . . . . 0.0 111.019 178.626 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.2 mt -68.24 -29.03 67.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 0.712 . . . . 0.0 109.294 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -105.53 28.16 7.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 108.35 -178.151 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 m -141.69 150.13 41.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.572 1.17 . . . . 0.0 108.226 175.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -80.48 -179.11 7.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 169.898 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.57 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 1.1 pt20 -80.14 47.51 0.91 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -177.375 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.57 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.32 -32.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 108.325 171.378 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.2 mmm180 -117.15 176.6 5.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.095 . . . . 0.0 110.324 -175.851 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -85.25 177.29 7.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 110.974 175.871 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.2 ptpt -137.89 167.95 20.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 174.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -105.64 171.84 7.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.349 -170.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.425 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.6 ttpm? -54.97 165.83 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 175.419 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 3.3 tpt180 81.45 13.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 176.083 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.2 t -120.22 144.1 47.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 110.42 173.474 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -85.48 120.97 36.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -170.128 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -96.32 -27.49 14.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.295 172.033 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -143.22 123.18 13.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 110.342 179.066 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -85.85 156.0 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.68 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -97.3 142.2 29.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.15 . . . . 0.0 109.263 176.733 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.3 ptp180 -80.08 -21.29 43.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.095 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.534 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.12 146.08 4.26 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.504 1.127 . . . . 0.0 110.95 177.115 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.458 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.9 t70 68.53 15.24 9.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 0.747 . . . . 0.0 109.382 174.122 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.534 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -140.93 151.34 62.28 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.058 174.265 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 147.85 34.15 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.539 1.81 . . . . 0.0 110.945 174.108 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -79.36 154.38 29.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.304 176.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 t70 -99.14 138.88 35.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.37 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -112.06 167.51 10.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -174.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 3.7 m -71.01 179.19 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 108.291 178.684 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.0 p -105.22 -55.0 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.413 178.407 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.98 -32.33 0.61 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.378 1.049 . . . . 0.0 110.981 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -148.19 63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 109.306 -177.428 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -158.53 153.35 24.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 178.003 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -114.89 -0.16 13.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.7 165.85 18.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 177.414 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.0 t -138.89 79.63 26.97 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -176.705 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 157.24 42.7 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.952 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 41.3 mtt180 -72.61 161.08 31.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 176.171 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -78.84 75.4 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.01 -179.701 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 11.1 t30 46.52 65.1 1.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.042 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -154.57 155.24 34.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.4 1.062 . . . . 0.0 109.316 -179.298 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 89.4 mt . . . . . 0 C--N 1.365 1.247 0 CA-C-O 123.728 1.728 . . . . 0.0 110.042 -176.702 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -70.01 90.77 0.65 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.448 0.734 . . . . 0.0 110.315 178.153 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 62.75 169.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.298 -177.281 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 99.9 m 65.53 120.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 178.396 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -156.73 42.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 173.549 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 2.4 m -109.93 127.32 54.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 108.248 -175.352 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.99 -16.04 79.59 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.514 1.133 . . . . 0.0 111.04 177.623 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.1 m -155.1 149.4 19.53 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 0.74 . . . . 0.0 110.021 178.453 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -42.37 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 178.466 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.7 t -60.03 -23.97 64.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.021 -177.421 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 11.2 t-20 -50.4 118.25 9.17 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 0.0 109.241 179.722 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -7.3 19.04 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.452 1.764 . . . . 0.0 110.985 -176.282 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 57.5 m -79.1 -21.21 47.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -178.725 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -124.85 141.76 51.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 108.336 -172.774 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -85.85 111.42 20.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 172.806 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.18 -22.33 62.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 -177.6 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.67 -52.59 60.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -176.538 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 p -101.23 0.18 37.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -174.56 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 18.5 t 54.64 47.19 23.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 0.0 108.294 179.737 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.3 mtmm -142.88 161.93 36.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.224 179.095 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -83.24 169.91 15.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -173.824 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? -83.37 165.19 41.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 110.34 172.09 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 118.93 5.45 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.551 1.816 . . . . 0.0 111.026 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.07 2.22 55.95 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.933 -172.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.89 139.47 50.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.279 178.692 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -106.75 -32.03 8.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 -173.878 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.85 153.68 16.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 108.269 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -89.1 -41.72 12.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -176.456 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.9 t0 -168.15 147.02 4.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.574 1.171 . . . . 0.0 109.3 -176.854 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 179.99 -177.15 47.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -176.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 16.7 mt -73.6 -30.24 62.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 0.0 109.283 176.515 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 55.9 m -120.4 34.51 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.34 -179.808 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -162.23 125.62 3.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 108.321 179.326 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -167.17 55.97 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.222 175.197 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -171.97 41.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 177.045 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.3 m 57.27 23.46 8.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -174.366 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -172.34 -172.2 0.91 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -177.197 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -71.26 171.2 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 172.586 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.8 ptpt -133.75 50.61 2.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -178.15 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.0 mptt 60.75 170.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.242 168.545 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 10.9 ttmt -84.35 178.01 7.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 1.083 . . . . 0.0 109.285 170.415 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.417 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.0 ttp85 83.33 33.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 169.793 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 57' ' ' CYS . 0.3 OUTLIER -139.58 152.16 46.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.425 173.13 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . 0.466 ' CD1' ' N ' ' A' ' 44' ' ' ILE . 1.4 mp -86.17 116.23 28.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -167.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -92.22 -25.45 18.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.098 . . . . 0.0 108.29 179.532 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 29.5 tpt85 -149.34 123.79 9.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 110.249 178.263 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.78 156.09 4.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.239 -178.114 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -87.15 147.41 25.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -73.38 -29.92 62.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 177.539 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.446 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.8 141.52 3.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.557 1.161 . . . . 0.0 110.972 178.111 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.3 t70 63.85 21.19 12.55 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 176.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.446 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.4 m-85 -134.59 154.27 79.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 173.259 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.41 26.92 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.498 1.788 . . . . 0.0 111.005 175.178 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -71.86 156.24 39.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 177.166 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -99.67 129.91 45.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 176.69 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -92.85 163.53 13.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 110.251 -176.203 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -78.72 -169.48 1.76 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 108.245 -169.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' THR . . . . . 0.507 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.8 p -144.03 92.15 2.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.458 177.141 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -49.21 -19.68 1.81 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.12 . . . . 0.0 110.958 -179.092 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 71.9 mt -92.08 20.81 5.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 0.796 . . . . 0.0 109.281 -179.698 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' SER . . . . . 0.507 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.4 m -166.27 165.1 17.61 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.476 1.11 . . . . 0.0 110.062 -177.086 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -109.83 -17.25 13.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 176.533 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.48 174.78 9.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.345 -176.206 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 10.3 t -124.2 90.54 50.66 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 108.276 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 153.46 41.58 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.519 1.8 . . . . 0.0 111.024 -177.053 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 29.1 mtt180 -73.82 156.12 38.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.132 . . . . 0.0 110.366 178.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -79.46 73.0 6.13 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 178.754 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.6 t30 -170.32 71.56 0.06 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 36.4 t70 45.87 66.53 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 178.402 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 75.1 mt . . . . . 0 C--N 1.367 1.329 0 CA-C-O 124.176 1.941 . . . . 0.0 110.219 -178.902 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 46.3 mp0 -71.94 105.58 3.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 0.769 . . . . 0.0 110.311 178.85 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 70.87 128.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 110.242 -178.083 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m 64.8 124.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.084 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -150.1 41.9 0.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 177.156 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.8 t -139.38 128.33 23.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 108.275 176.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -79.95 -77.01 0.97 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 -178.879 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.6 m -78.88 151.43 76.43 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 110.065 -178.514 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -42.26 0.53 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.508 1.794 . . . . 0.0 110.98 176.703 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.4 p -70.99 -12.13 61.36 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.539 1.149 . . . . 0.0 110.036 -176.455 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.0 t-20 -45.98 116.41 3.4 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.876 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -4.82 15.96 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.468 1.773 . . . . 0.0 110.982 -176.006 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 8.8 t -77.69 -57.1 3.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 -176.316 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 32.1 p -81.66 173.07 12.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 108.258 -174.585 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.563 ' O ' ' C ' ' A' ' 16' ' ' ALA . 5.6 p-10 -88.44 15.73 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.368 -172.222 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.563 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 29.3 62.0 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 175.828 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.94 -65.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 178.451 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 t -95.31 8.09 44.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -175.518 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.0 t 71.88 12.76 6.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 108.325 169.582 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -122.1 150.9 41.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -176.174 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.4 mt -65.07 169.15 5.7 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -176.01 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -88.89 163.02 36.49 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 169.136 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.11 119.93 5.82 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.56 1.821 . . . . 0.0 110.915 -179.342 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 123.28 -24.04 6.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.538 1.149 . . . . 0.0 111.005 -174.644 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -98.28 144.24 27.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.38 -179.124 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -112.51 -10.85 13.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 -176.475 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.6 p -158.07 177.23 11.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.546 1.154 . . . . 0.0 108.303 -176.719 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.25 -45.6 3.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 179.132 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -170.57 160.39 7.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.366 -174.02 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.39 166.16 14.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 110.981 -179.688 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.4 mt -64.05 -30.78 71.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 0.787 . . . . 0.0 109.314 178.915 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.2 m -115.15 41.72 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 108.354 179.675 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 10.4 t -142.91 118.39 10.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 108.257 177.571 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.7 t0 -76.38 62.1 1.78 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 176.268 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.489 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.9 pt20 32.72 43.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.009 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 165.42 -47.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 166.04 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.42 ' O ' ' N ' ' A' ' 34' ' ' ASP . 26.1 mmm180 -106.86 170.74 7.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.367 -179.739 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 56.7 m-85 -74.88 161.99 29.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.939 169.798 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 29.0 mtpt -107.36 112.19 24.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.375 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 58.3 mttp -49.36 160.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -176.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 61.4 tttt -53.35 162.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -177.131 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.506 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 26.1 ttm105 85.26 16.23 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.552 1.157 . . . . 0.0 110.315 178.793 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -106.72 145.14 32.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 176.171 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . 0.459 ' CD1' ' N ' ' A' ' 44' ' ' ILE . 2.0 mp -100.12 113.3 35.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -170.449 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -95.11 -19.36 20.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 -176.767 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.6 tpt85 -149.47 120.35 7.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.6 155.98 4.37 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.501 1.126 . . . . 0.0 109.25 179.83 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.59 156.24 24.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 109.206 -178.863 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mmt85 -123.19 57.97 1.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.411 1.069 . . . . 0.0 110.295 178.437 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 163.62 -142.2 7.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.1 . . . . 0.0 110.991 -178.139 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.2 t0 -101.73 43.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.369 -179.12 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -120.64 160.33 44.7 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 179.53 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 150.62 38.11 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 176.597 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 34.3 m-20 -75.79 157.72 33.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 177.472 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -95.1 129.63 42.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 -179.514 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -102.91 154.4 19.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -175.8 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -86.48 -172.44 4.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 108.259 -177.752 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 43.8 p -106.06 -34.18 7.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.383 179.567 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 89.08 26.71 25.47 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.019 -176.379 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 68.3 mt -140.68 16.82 2.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.325 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.06 153.68 24.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.378 1.049 . . . . 0.0 110.007 -177.438 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -93.68 -15.71 25.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -178.127 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -78.91 174.78 11.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -178.099 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 13.1 t -121.7 98.07 46.0 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.301 -178.257 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 136.06 20.06 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.456 1.766 . . . . 0.0 110.982 178.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 36.5 mtt180 -72.72 159.51 33.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.281 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.51 96.9 2.48 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 176.714 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -54.4 148.09 12.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 176.403 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 56.0 t0 -74.67 81.38 2.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 179.744 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 CA--C 1.511 -0.533 0 N-CA-C 114.903 1.445 . . . . 0.0 114.903 179.878 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -82.46 97.55 8.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 0.0 110.296 -178.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 55.38 60.15 3.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.171 . . . . 0.0 110.318 -178.724 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.0 m -127.23 142.69 51.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.568 1.168 . . . . 0.0 108.297 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 44.8 t0 -124.91 34.62 4.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.403 1.064 . . . . 0.0 109.341 -179.356 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -136.53 -86.57 0.33 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.294 176.518 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.75 -56.57 0.48 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 178.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.3 m -86.24 146.39 42.38 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 110.054 -176.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.07 -42.28 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.494 1.786 . . . . 0.0 110.962 177.297 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.8 p -89.33 39.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.022 -174.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -95.54 114.8 64.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 173.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -12.88 21.62 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.484 1.781 . . . . 0.0 110.986 -176.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 82.3 m -82.11 -27.97 32.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.34 177.578 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 4.2 t -98.71 151.4 20.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.359 -178.137 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -81.01 121.42 26.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 109.296 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -77.0 -30.01 55.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.103 . . . . 0.0 109.243 -172.626 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.12 -50.51 47.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -176.172 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.3 m -88.16 -17.78 30.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.405 -178.885 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 21.3 t 70.7 8.15 6.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 108.274 179.252 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.5 tmtt? -127.77 133.0 49.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -175.087 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 pp -60.99 133.44 56.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -174.917 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 19.2 mtt-85 -85.57 163.38 44.61 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.304 -177.571 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 119.3 5.61 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -178.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 153.12 -35.47 0.77 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.555 1.159 . . . . 0.0 110.938 -171.432 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -102.3 157.32 16.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 0.78 . . . . 0.0 109.31 173.329 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -83.7 -28.53 28.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 110.281 176.873 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.9 p -165.0 164.51 20.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 108.262 175.417 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -101.46 -46.43 4.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -176.76 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.9 p-10 -148.78 162.8 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 0.0 109.339 -176.621 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 152.04 175.71 23.99 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 110.975 177.87 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.9 mt -81.25 -27.31 35.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 0.795 . . . . 0.0 109.305 179.506 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 90.5 m -112.55 35.49 3.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.467 1.104 . . . . 0.0 108.323 178.212 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 43.6 t -139.77 129.61 24.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 108.278 -179.399 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.47 ' O ' ' C ' ' A' ' 35' ' ' GLN . 3.5 t70 -146.37 162.71 37.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 178.606 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.47 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.5 pt20 32.34 55.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.288 179.756 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 5.3 m 54.33 40.68 31.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 108.319 169.56 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -171.93 -171.14 0.84 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -83.9 142.83 30.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.965 177.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.4 ptpt -99.19 146.12 26.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 171.362 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.6 175.56 10.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -162.767 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -55.95 174.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 40.6 mtt85 63.67 43.03 5.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.308 -179.122 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 t -141.47 136.81 31.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.376 174.182 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 30.8 mm -81.5 122.74 36.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.73 -27.42 13.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 108.356 179.578 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.5 ttt85 -157.61 154.94 29.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.343 -179.367 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 6.0 mm -97.73 155.67 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.236 177.626 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.16 146.53 29.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 109.36 -179.341 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 3.4 mmp_? -94.32 -38.85 10.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 179.2 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -91.13 -144.16 12.35 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.568 1.167 . . . . 0.0 110.951 177.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -100.06 41.62 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.505 0.768 . . . . 0.0 109.338 -179.503 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.14 161.31 23.36 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.155 . . . . 0.0 110.945 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.09 22.41 Favored 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.541 1.811 . . . . 0.0 110.992 174.839 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -52.47 149.02 6.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 177.273 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -87.82 138.59 31.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -175.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 13.2 mtm-85 -103.94 160.24 14.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.318 178.268 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 94.8 m -73.23 178.09 4.7 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 108.271 176.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 14.2 p -102.1 -39.85 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 178.796 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 105.1 11.99 28.5 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.478 1.112 . . . . 0.0 111.038 178.84 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 pp -151.18 29.16 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.306 176.22 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -151.14 153.28 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.012 -178.08 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -102.95 -19.13 14.72 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.7 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.95 169.1 17.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.266 -177.774 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.9 t -138.16 87.24 16.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 108.339 -177.496 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.65 28.08 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.773 . . . . 0.0 111.002 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 14.9 mtt85 -72.99 159.15 34.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.355 179.178 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.9 t90 -73.36 96.15 2.29 Favored 'General case' 0 C--N 1.323 -0.575 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 177.173 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -137.54 72.55 1.42 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 175.045 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -91.42 154.23 19.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 179.797 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 CA-C-O 123.734 1.731 . . . . 0.0 109.344 178.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -77.21 77.01 3.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 0.747 . . . . 0.0 110.322 -179.427 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.541 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 3.9 tp10 -129.61 23.25 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 110.31 177.068 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 3' ' ' GLU . 0.5 OUTLIER 163.7 127.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 108.35 176.617 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -123.6 29.37 6.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 175.771 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -162.94 174.75 11.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 108.24 179.58 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -161.11 61.34 0.29 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.615 1.197 . . . . 0.0 111.007 177.528 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.6 m -156.32 131.79 5.53 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.943 178.656 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -43.94 0.36 Allowed 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.52 1.8 . . . . 0.0 110.988 177.315 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.0 p -61.12 -29.49 69.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 110.009 -173.172 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 45.6 t-20 -63.7 113.39 9.74 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.6 1.187 . . . . 0.0 109.303 -176.388 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -4.7 15.79 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.591 1.837 . . . . 0.0 111.034 -178.581 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.521 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 77.3 m -77.67 -35.2 52.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 108.359 -176.604 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.1 p -136.9 173.45 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -163.355 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 56.77 -173.16 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 167.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 65.77 25.24 11.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.261 -178.312 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.85 -58.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.395 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 8.8 t -160.12 32.05 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.385 -178.049 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.541 ' SG ' ' O ' ' A' ' 3' ' ' GLU . 0.0 OUTLIER 79.11 -44.92 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 108.312 174.896 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.4 ttpt -79.9 -173.48 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -167.65 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.61 149.21 36.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 0.0 109.272 -175.8 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -83.23 161.79 56.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.295 179.918 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 118.5 5.29 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 115.29 -12.09 19.37 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 -169.094 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -121.98 128.55 51.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 0.765 . . . . 0.0 109.321 178.016 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -91.53 -12.14 35.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.293 -176.433 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.73 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 108.243 -177.528 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -110.43 -55.42 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 174.908 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -174.9 169.48 3.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 -176.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 151.07 -173.61 30.51 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 178.399 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 18.0 mt -72.28 -32.62 66.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 0.0 109.294 -179.849 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 78.9 m -121.45 18.2 11.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 108.246 -176.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.3 m -130.52 122.17 27.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.107 . . . . 0.0 108.271 177.822 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' ARG . 1.4 t70 -74.42 -178.39 3.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.351 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.7 OUTLIER -78.51 53.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.387 -179.169 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 152.76 -29.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 168.679 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 34' ' ' ASP . 4.6 ttp180 -129.35 -167.86 1.85 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 110.253 -176.03 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -89.71 167.77 12.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.155 . . . . 0.0 111.018 177.772 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -108.35 107.75 18.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 0.0 109.33 -179.6 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.2 mtpp -52.25 166.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 179.231 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.488 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.0 ttmm -53.59 164.6 0.5 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -177.044 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.488 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 38.7 ttt180 82.53 16.66 0.36 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.439 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -102.74 134.12 46.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 110.409 174.739 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 18.3 mm -86.46 113.28 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -176.517 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -100.8 -21.5 15.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 108.328 177.842 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.4 ttm180 -147.3 121.26 9.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.28 178.681 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.84 156.85 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.272 179.155 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.04 132.83 34.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.34 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.89 65.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 178.831 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 158.54 -143.29 9.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.56 1.163 . . . . 0.0 110.944 -178.749 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.1 t70 -103.33 43.44 1.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 0.769 . . . . 0.0 109.297 -179.389 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -116.82 160.4 36.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.975 179.646 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 140.38 25.39 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.417 1.746 . . . . 0.0 110.992 177.661 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -63.24 157.91 21.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.401 1.063 . . . . 0.0 109.317 178.7 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -103.7 124.87 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -177.009 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.0 mtm180 -100.87 159.97 14.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 -177.464 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.36 -174.13 3.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 108.334 -176.919 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.6 p -99.26 -41.18 7.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.675 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 94.79 27.89 10.8 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.958 -178.114 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 41.1 mt -135.81 12.84 3.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.805 . . . . 0.0 109.302 178.059 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.01 165.82 33.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 110.092 -176.498 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.63 -20.88 17.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 178.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.42 168.8 13.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.124 . . . . 0.0 109.332 -176.011 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.8 t -127.28 89.04 52.63 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 108.27 -176.207 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.14 25.44 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 110.99 -179.171 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 13.5 mtt85 -75.99 168.8 19.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 179.532 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . 0.49 ' O ' ' C ' ' A' ' 68' ' ' ASN . 0.1 OUTLIER -72.27 91.24 1.3 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 108.019 174.15 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.49 ' C ' ' O ' ' A' ' 67' ' ' TRP . 0.8 OUTLIER 31.73 -146.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.267 -175.306 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -98.06 42.07 1.11 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 176.361 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.1 mm? . . . . . 0 CA--C 1.509 -0.627 0 N-CA-C 116.882 2.179 . . . . 0.0 116.882 -178.924 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.39 81.43 1.71 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 0.753 . . . . 0.0 110.255 178.359 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 62.13 24.64 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -177.698 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 95.6 m -153.16 121.15 6.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 108.267 -177.784 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 23.8 m-20 -153.04 32.48 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 169.87 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.59 138.26 33.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 108.351 -173.745 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -96.6 -36.16 5.18 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.117 . . . . 0.0 110.945 177.784 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.3 t -161.09 146.85 11.03 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.98 179.71 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -42.76 0.46 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.519 1.799 . . . . 0.0 111.012 177.854 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.1 t -62.35 -29.91 70.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 110.051 -177.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 64.0 t-20 -65.02 119.32 57.51 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 177.836 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 53.39 3.31 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.442 1.759 . . . . 0.0 111.018 177.532 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 90.1 m -133.17 5.89 3.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.406 1.066 . . . . 0.0 108.328 174.885 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 t -147.82 152.2 37.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 108.291 -166.743 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -116.26 139.79 50.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 173.465 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -98.86 36.43 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.135 . . . . 0.0 109.269 -176.418 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -103.8 -55.44 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.782 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 2.1 p -113.31 14.36 19.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 1.166 . . . . 0.0 110.369 -177.207 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 52.4 t 71.33 4.07 4.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 108.329 175.26 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 179.07 4.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.414 1.071 . . . . 0.0 109.284 -175.429 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.465 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.5 OUTLIER -80.57 166.45 21.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 109.261 -175.16 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -87.07 161.48 46.6 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 110.273 175.617 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 118.62 5.32 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.512 1.796 . . . . 0.0 110.955 -176.205 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 110.06 2.63 29.96 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -172.692 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -131.78 132.49 43.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.776 . . . . 0.0 109.29 176.638 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -91.42 -31.48 16.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 -178.67 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.48 177.87 9.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 176.938 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -93.89 -53.47 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 0.0 109.258 -176.819 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -173.42 142.82 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 -175.484 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.433 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -155.6 16.39 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -173.639 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.6 mt 61.06 4.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 0.786 . . . . 0.0 109.253 -169.182 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . 0.433 ' N ' ' C ' ' A' ' 30' ' ' GLY . 68.2 m -149.77 25.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.302 -179.645 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.73 133.04 53.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.591 1.182 . . . . 0.0 108.29 -179.631 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . 0.498 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.3 t70 -78.47 65.08 3.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.322 -174.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 5.8 pt20 31.75 42.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 110.313 178.756 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 154.96 -52.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.304 173.783 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.1 -165.93 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 110.296 -178.177 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.5 m-30 -88.46 167.03 13.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.526 1.141 . . . . 0.0 110.954 172.604 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.7 mtpt -106.76 -175.22 2.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 -173.653 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.1 ttmt -115.77 155.85 27.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 171.552 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 43.7 tttt -51.41 168.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 178.595 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.1 mtt180 73.95 24.99 1.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.237 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -104.59 141.06 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.386 173.438 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 39.8 mm -86.07 120.35 35.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -175.734 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -102.93 -27.75 12.44 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.255 -179.675 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.66 143.64 25.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -176.727 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.5 mm -90.09 158.49 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 178.545 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -78.15 149.32 33.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.306 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.54 -27.09 55.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 174.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.48 138.57 2.96 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 176.932 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.8 t70 62.3 22.33 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 0.785 . . . . 0.0 109.263 177.904 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -134.12 157.29 77.97 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 111.049 173.57 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.79 27.4 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.5 1.79 . . . . 0.0 111.035 170.276 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -66.39 148.81 51.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.275 177.872 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -72.94 137.42 45.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 109.311 -177.844 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 61.2 mtm180 -112.99 147.47 37.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 174.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.27 -169.22 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.085 . . . . 0.0 108.302 -175.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 74.3 p -100.59 -22.25 15.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 110.434 178.578 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 97.73 -56.52 1.15 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.41 1.069 . . . . 0.0 111.041 -178.69 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 97.4 mt -88.15 39.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 0.769 . . . . 0.0 109.3 -177.538 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -152.21 150.25 29.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.023 174.85 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.454 ' O ' ' CG ' ' A' ' 62' ' ' ASN . 0.1 OUTLIER -106.4 -5.76 18.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.33 -176.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.13 163.33 27.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 171.586 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -142.74 92.96 6.94 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.277 -173.677 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 128.96 11.91 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.492 1.785 . . . . 0.0 111.018 173.469 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 25.8 mtt-85 -79.37 159.01 27.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -176.219 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.3 t90 -74.4 97.5 3.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 107.995 174.101 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -133.76 128.69 35.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 176.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -76.08 156.27 34.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.562 1.163 . . . . 0.0 109.264 179.715 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.509 -0.606 0 CA-C-O 123.166 1.46 . . . . 0.0 113.674 178.281 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.412 ' CD ' ' C ' ' A' ' 2' ' ' GLU . 0.0 OUTLIER -57.07 171.0 0.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 0.745 . . . . 0.0 110.333 177.813 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -161.39 102.55 1.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 110.258 179.667 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 6.7 m -69.7 120.61 15.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.292 -176.056 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -102.75 -5.82 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -179.218 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -157.13 174.65 15.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 108.322 -178.749 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.72 81.33 0.23 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.561 1.163 . . . . 0.0 110.923 -177.639 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -159.68 124.08 2.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.772 . . . . 0.0 110.043 175.898 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -43.2 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.613 1.849 . . . . 0.0 110.996 177.727 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 26.5 t -62.99 -28.0 69.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.056 -177.72 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 47.5 t-20 -72.58 115.9 44.22 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.537 1.148 . . . . 0.0 109.248 179.406 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 -12.49 21.67 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.489 1.784 . . . . 0.0 111.002 -178.348 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 21.7 m -79.83 -17.43 53.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 108.337 -178.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.1 m -121.84 154.5 36.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 108.293 -171.676 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.555 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 53.31 -164.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.319 156.573 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.555 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 63.58 29.21 15.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.375 1.047 . . . . 0.0 109.298 178.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.45 -57.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.0 t -159.03 31.22 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.402 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.19 -1.19 2.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 108.28 174.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.69 166.46 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 -170.211 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 6.4 mt -60.25 162.82 5.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.319 -179.665 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.0 mtt85 -87.59 161.38 45.32 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 173.652 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 118.26 5.19 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.534 1.808 . . . . 0.0 111.021 179.191 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 113.78 -15.29 21.69 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.443 1.089 . . . . 0.0 111.029 -172.648 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.7 124.15 41.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 0.777 . . . . 0.0 109.305 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 38.3 tp60 -91.82 -26.6 18.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -174.929 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 31.9 p -153.72 178.75 9.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.285 -175.758 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -123.86 -57.67 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.233 -176.001 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -144.44 149.25 35.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.24 173.06 27.19 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.473 1.108 . . . . 0.0 111.028 178.555 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.8 mt -80.46 -30.34 37.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 0.732 . . . . 0.0 109.331 179.143 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 71.5 m -114.66 38.81 3.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 108.285 179.779 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.3 t -141.3 131.13 24.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 108.347 178.861 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -80.72 -177.73 6.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.9 OUTLIER -78.15 52.43 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.182 . . . . 0.0 110.294 -178.347 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.6 m 153.01 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 108.27 164.664 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 74.5 mtp180 -134.46 173.82 11.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.347 -173.757 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -66.83 135.93 54.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.944 178.043 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -90.96 -179.14 5.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.31 175.571 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 60.2 mttp -99.25 160.8 14.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.293 -176.634 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.8 ttmt -60.73 -174.11 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.341 174.189 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 6.2 mtp180 74.77 39.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 176.242 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -145.31 147.35 32.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 172.869 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 28.8 mm -80.17 116.49 24.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.075 . . . . 0.0 109.318 -172.797 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.67 -31.86 12.49 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.449 1.093 . . . . 0.0 108.259 177.069 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -151.3 124.34 8.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.363 -176.454 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.8 155.53 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 176.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -79.19 148.7 32.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.328 -179.517 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -80.97 -19.61 43.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 177.107 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.536 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 146.92 146.06 4.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 177.049 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.482 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.3 t70 69.26 14.66 8.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 0.0 109.238 174.905 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 6.1 m-85 -143.01 154.78 62.18 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 110.999 172.118 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 148.2 35.19 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.555 1.818 . . . . 0.0 111.014 170.434 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.16 156.58 17.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 176.544 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 t70 -101.38 135.7 42.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.278 -179.535 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 63.8 mtm180 -88.55 169.07 12.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.274 178.027 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -77.0 -170.42 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 108.306 -172.83 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' THR . . . . . 0.478 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.1 p -142.37 88.15 2.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 110.384 176.284 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . 0.444 ' C ' ' O ' ' A' ' 58' ' ' THR . . . -34.93 -42.65 0.36 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.593 1.183 . . . . 0.0 111.002 -174.748 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 82.3 mt -87.7 33.6 0.71 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 0.775 . . . . 0.0 109.344 -172.713 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' SER . . . . . 0.478 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.2 m -163.79 154.64 15.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.087 . . . . 0.0 110.034 177.183 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.53 -18.63 14.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.041 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.55 169.54 15.26 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 -179.886 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.1 t -138.17 84.71 19.97 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 108.304 -177.108 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 144.52 30.22 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.519 1.799 . . . . 0.0 111.019 173.725 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -78.01 -177.24 4.91 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 110.337 177.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.8 t90 -83.56 96.41 8.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 107.974 176.678 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 54.7 m-20 -61.42 145.17 52.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 177.714 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -70.07 137.05 50.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.393 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.6 mm? . . . . . 0 C--O 1.25 1.09 0 CA-C-O 117.052 -1.451 . . . . 0.0 109.285 177.226 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 6.7 pt-20 -159.24 54.3 0.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 110.281 179.828 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.477 ' O ' ' SG ' ' A' ' 4' ' ' CYS . 38.6 mt-10 -132.47 22.03 4.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.102 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.477 ' SG ' ' O ' ' A' ' 3' ' ' GLU . 1.3 m 179.1 123.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 108.304 -178.039 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 20.47 12.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 178.118 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -135.01 -73.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.334 -179.653 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.55 30.51 32.87 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.558 1.161 . . . . 0.0 110.984 -176.695 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.8 m -150.6 141.35 14.64 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.541 0.789 . . . . 0.0 109.978 -179.277 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -42.79 0.46 Allowed 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.524 1.802 . . . . 0.0 110.944 176.233 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -58.33 -27.2 63.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.948 -176.66 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -53.62 114.18 5.9 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.172 . . . . 0.0 109.373 178.732 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -16.35 20.2 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.502 1.791 . . . . 0.0 110.989 -175.915 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.3 m -77.62 -42.1 36.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -173.088 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 17.1 p -112.58 177.34 4.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.247 179.34 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -129.86 -173.35 3.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -176.49 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.28 -38.22 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.429 1.081 . . . . 0.0 109.31 177.247 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.87 -3.59 58.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.248 -178.36 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.444 ' C ' ' N ' ' A' ' 20' ' ' LYS . 1.7 t -158.84 59.57 0.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.515 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 4.9 t -55.55 -14.67 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 108.286 178.258 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.444 ' N ' ' C ' ' A' ' 18' ' ' THR . 4.1 mptp? -80.46 101.97 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 175.004 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.9 159.77 16.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.059 . . . . 0.0 109.301 -177.421 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.86 172.16 4.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -163.888 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 118.83 5.42 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.471 1.774 . . . . 0.0 111.054 179.103 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 143.05 -40.95 1.2 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.45 1.094 . . . . 0.0 110.997 -167.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.65 155.93 16.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 0.0 109.292 168.459 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -87.6 -20.63 26.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.352 178.896 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -164.38 173.12 12.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.551 1.157 . . . . 0.0 108.299 -179.176 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -100.24 -40.07 7.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 176.18 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 179.91 161.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 172.16 -179.84 43.52 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.467 1.104 . . . . 0.0 110.967 178.576 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 39.5 mt -68.77 -28.68 67.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.765 . . . . 0.0 109.335 177.383 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 77.7 m -120.11 34.72 5.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 108.29 177.252 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 10.8 t -156.06 115.31 3.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 108.312 177.07 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -157.07 53.8 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 18.0 pt20 -171.01 33.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 176.04 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 23.8 m 53.57 28.54 7.95 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 108.236 -170.814 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -170.13 -173.2 1.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.262 179.791 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 46.6 m-85 -75.73 159.82 30.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 110.982 177.63 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -122.73 145.31 48.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 174.343 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.8 ptmm? -67.91 170.14 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -165.179 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.7 tttt -59.21 178.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 179.756 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 25.0 mmm180 64.93 45.24 3.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 176.669 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 13.6 t -144.45 149.07 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.39 167.612 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 23.9 mm -85.58 126.91 40.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 -168.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.9 p -99.08 -25.62 14.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.504 1.128 . . . . 0.0 108.368 177.163 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.8 tpt85 -157.43 147.79 20.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.345 178.78 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 4.3 mm -93.89 159.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.313 177.406 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -91.29 133.74 35.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 176.74 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 32.5 ptt180 -82.04 -17.75 45.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.297 -178.426 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -123.0 -143.51 6.4 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 0.0 111.012 -179.49 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -97.65 40.65 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.786 . . . . 0.0 109.296 -179.385 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -104.33 159.42 29.38 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.498 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 117.57 4.96 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.476 1.777 . . . . 0.0 110.979 177.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -52.45 151.67 3.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.368 176.076 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 15.8 t0 -92.68 135.17 34.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 -175.367 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -100.19 160.45 14.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.242 -179.262 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 11.9 m -74.76 179.91 4.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 108.343 -179.521 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 49.9 p -115.98 -57.41 2.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.422 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 116.16 -5.43 19.85 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.527 1.142 . . . . 0.0 110.969 -178.063 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -125.94 17.44 7.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 178.634 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -155.4 154.16 31.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.936 179.71 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.32 -10.48 17.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.275 178.614 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -80.49 175.96 10.2 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -176.251 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 38.5 t -138.45 84.9 18.59 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 108.303 -178.492 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.79 . . . . 0.0 111.008 -178.478 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.6 mtt180 -75.57 154.4 36.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.232 177.131 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -82.48 97.73 8.56 Favored 'General case' 0 C--N 1.326 -0.439 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 175.057 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -53.0 142.45 19.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 176.563 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -72.02 143.73 49.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.301 179.897 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.5 mm? . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.945 -1.503 . . . . 0.0 109.336 179.563 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -162.35 66.66 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 0.0 110.248 179.28 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 67.7 137.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -176.063 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.3 m 63.5 116.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 108.265 -176.507 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -157.55 37.77 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 178.553 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -115.63 -82.85 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 108.268 -179.288 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.53 -40.71 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.453 1.095 . . . . 0.0 111.079 -177.636 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.4 m -146.8 145.59 23.36 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 0.0 110.026 177.892 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.19 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.533 1.807 . . . . 0.0 110.985 178.182 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.4 p -59.47 -28.69 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.046 -174.015 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -57.39 143.28 74.53 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.249 -178.599 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -9.48 20.72 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.988 179.503 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.452 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 47.7 m -76.61 -32.96 58.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 108.296 -179.886 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.0 t -109.16 161.55 15.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 108.308 -175.438 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -101.8 130.41 48.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 173.737 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.89 -19.82 61.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.261 -175.738 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.68 -61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -175.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.0 m -92.6 -13.8 29.12 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 110.393 -172.068 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 13.4 t 69.18 16.81 8.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 108.301 -179.697 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.6 mtpm? -109.58 153.2 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.504 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.0 mt -65.14 161.02 19.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.16 . . . . 0.0 109.322 -176.493 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.6 mtt-85 -82.76 156.95 67.53 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 110.313 167.787 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 116.75 4.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.483 1.781 . . . . 0.0 111.022 -178.097 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.48 -22.51 7.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.577 1.173 . . . . 0.0 110.932 -170.172 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -104.52 133.49 49.3 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 -177.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -92.98 -36.89 12.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -176.147 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -166.54 160.11 14.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 108.286 179.262 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.56 -48.46 5.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.256 -171.684 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -162.34 139.9 8.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.318 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.427 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -155.14 18.64 0.54 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.47 1.106 . . . . 0.0 111.024 -177.663 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.2 mt 55.27 12.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.36 -170.468 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . 0.427 ' N ' ' C ' ' A' ' 30' ' ' GLY . 54.0 m -150.78 -37.8 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.097 . . . . 0.0 108.31 -173.641 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 11.6 t -80.66 152.95 28.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 108.298 170.466 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -86.17 -175.16 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 176.64 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.569 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.7 50.51 0.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.255 -178.922 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.569 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 158.67 -32.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.334 162.222 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 54.2 mtp85 -137.34 170.96 15.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -178.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.39 161.0 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -172.805 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.2 mtpt -99.39 -172.37 2.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 177.369 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 26.3 mmtp -109.71 170.7 7.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 169.439 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.7 ttmt -55.04 174.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.293 176.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.8 mtt-85 74.54 18.87 2.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 110.298 176.604 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -103.49 134.72 46.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 177.16 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 41.6 mm -89.7 116.58 31.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -176.038 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -98.22 -18.95 18.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 108.228 179.067 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -155.68 124.15 5.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.249 177.618 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -79.5 157.96 4.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 178.639 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -75.91 151.65 37.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 178.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -26.72 46.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 110.34 175.317 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.457 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.31 139.82 3.17 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 177.083 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 35.4 t70 63.97 19.68 11.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 0.762 . . . . 0.0 109.37 177.22 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.457 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 8.2 m-85 -134.13 157.41 77.67 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.96 172.863 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 145.55 31.48 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.476 1.777 . . . . 0.0 110.961 171.834 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 52.5 m-20 -73.23 154.17 40.34 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 178.127 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -93.39 122.08 35.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -175.924 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -103.02 153.12 20.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 110.33 -178.551 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.44 -170.12 2.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 108.334 -176.146 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 3.1 p -99.33 -21.73 15.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.099 . . . . 0.0 110.39 178.6 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 109.94 -49.99 0.81 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.572 1.17 . . . . 0.0 111.005 -179.683 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 45.4 mt -96.74 41.79 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 0.767 . . . . 0.0 109.304 -175.318 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -134.02 153.29 51.88 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.508 1.13 . . . . 0.0 109.99 -179.371 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 12.5 t-20 -117.6 -3.1 11.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 176.28 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.68 164.99 12.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.359 173.189 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.7 t -122.47 90.02 49.48 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.159 . . . . 0.0 108.34 -179.357 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.5 26.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.489 1.784 . . . . 0.0 111.012 -179.75 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 mmt-85 -78.29 161.03 27.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.239 179.612 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -78.46 60.63 2.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 108.069 175.736 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 8.5 t30 -171.78 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -178.121 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.2 t0 49.64 85.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.651 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 73.5 mt . . . . . 0 C--O 1.25 1.083 0 CA-C-O 116.951 -1.499 . . . . 0.0 109.296 178.82 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 67.2 m . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 14.8 t70 -164.21 48.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 175.762 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 19.3 t -148.29 153.54 38.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 108.284 -176.457 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.24 34.06 2.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.53 1.144 . . . . 0.0 110.981 178.8 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.5 t -155.77 129.36 4.54 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.732 . . . . 0.0 110.013 178.235 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -43.66 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.455 1.766 . . . . 0.0 111.037 175.833 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 t -63.3 -28.17 69.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.983 -175.411 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -51.64 118.37 11.26 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.746 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -5.73 17.14 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.461 1.769 . . . . 0.0 110.955 179.334 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 71.1 m -78.32 -20.23 51.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 108.283 178.186 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.78 168.49 12.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.327 -171.208 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -124.98 140.77 52.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 174.808 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -101.17 39.22 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.59 1.181 . . . . 0.0 109.312 -177.198 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -109.3 -56.76 2.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.307 -179.708 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 m -122.22 12.49 10.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 110.378 -176.372 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.8 t 57.65 62.32 2.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.285 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 mttt -142.99 170.25 16.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 175.173 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -84.42 168.78 15.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -83.96 165.1 41.06 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.331 175.136 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 118.32 5.22 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.493 1.786 . . . . 0.0 111.004 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 101.08 7.38 50.09 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -170.92 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.71 128.27 40.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.307 176.895 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.2 tp-100 -98.63 -28.05 13.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 -175.708 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 23.7 p -155.41 174.81 14.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 108.247 -175.128 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.32 -60.06 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -174.792 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.66 157.62 5.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -176.619 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 170.1 -173.27 44.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 179.839 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 32.7 mt -74.59 -26.72 60.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.777 . . . . 0.0 109.283 179.655 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.0 m -123.97 18.26 9.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 108.247 -175.94 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.2 t -128.35 126.98 41.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.575 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -75.08 -178.51 3.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 175.899 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -79.01 50.95 1.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.088 . . . . 0.0 110.284 -178.296 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.39 -35.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 108.275 169.244 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -128.94 175.75 8.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 -171.041 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -69.39 163.7 24.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 177.405 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -101.65 177.35 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 175.922 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 67.0 mttm -107.53 165.85 11.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.283 178.476 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 52.6 tttt -54.49 164.31 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 178.406 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 27.2 mtt85 73.53 19.63 3.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 176.196 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -93.39 131.12 38.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.414 173.834 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.4 mm -74.78 106.8 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 -178.208 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -99.59 -25.86 14.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 108.325 -175.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 -156.65 156.13 32.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.333 178.282 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.0 mm -96.89 158.96 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 176.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.1 156.84 33.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.144 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mtt85 -91.79 -26.45 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 175.603 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.512 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 153.58 142.81 3.54 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 177.883 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 36.2 t70 66.53 15.95 10.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.295 176.607 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.512 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 7.9 m-85 -137.97 154.68 74.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.143 . . . . 0.0 110.984 173.372 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 158.21 42.11 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.449 1.762 . . . . 0.0 110.973 171.113 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -53.74 150.94 6.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 177.465 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.62 121.43 39.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -175.627 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mtp180 -110.6 153.51 25.07 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 -177.417 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.89 -175.58 5.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 108.307 -176.194 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.8 p -99.25 -29.45 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 178.686 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.8 30.54 10.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 177.004 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -148.52 27.79 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 175.815 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -155.63 162.05 40.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -178.819 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -97.96 -25.76 14.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 177.265 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.14 166.25 23.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -178.602 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -124.24 103.41 32.82 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 108.297 -177.498 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 137.59 22.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.458 1.767 . . . . 0.0 111.047 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.9 mmt180 -74.15 154.14 39.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -174.899 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 108.02 176.436 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 65.5 m . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -124.8 27.57 6.76 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 176.091 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -157.08 164.03 38.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 108.292 -177.429 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.42 36.07 1.2 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.04 178.355 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 73.4 m -140.4 112.24 7.17 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.586 0.815 . . . . 0.0 109.994 178.479 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -41.42 0.67 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.523 1.802 . . . . 0.0 111.025 179.915 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 52.2 p -59.95 -28.18 67.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.017 -179.577 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 24.1 t-20 -70.44 115.24 32.98 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -9.26 20.65 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.539 1.81 . . . . 0.0 111.003 -176.298 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.423 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 99.0 m -80.86 -10.27 59.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 -174.675 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.3 p -153.61 170.85 19.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.544 1.153 . . . . 0.0 108.319 -175.646 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 t0 58.2 -162.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 170.847 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . 61.78 28.83 17.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 -178.755 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.85 -59.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.103 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.9 t -155.35 29.47 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.118 . . . . 0.0 110.415 -171.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 19' ' ' CYS . 42.0 t 56.92 27.83 13.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 108.304 171.637 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.5 tttm -138.06 157.4 46.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.314 -174.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 66.7 mt -50.36 157.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.456 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.08 164.32 39.3 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 172.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.13 5.53 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.474 1.776 . . . . 0.0 110.996 179.246 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.01 0.71 56.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.927 -173.294 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -116.45 116.6 27.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.275 178.616 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.53 -19.41 21.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 110.36 -174.106 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 16.4 p -158.09 160.04 36.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 108.234 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -132.02 15.55 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -176.844 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 31.7 t70 -173.49 151.34 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -178.511 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.74 142.82 5.06 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.415 1.072 . . . . 0.0 111.015 176.617 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.4 mt -66.02 -29.61 70.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 0.727 . . . . 0.0 109.35 176.904 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.1 m -100.44 32.71 2.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 108.298 177.73 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 30.5 t -136.24 126.84 27.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.297 179.18 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.5 t70 -70.42 -178.07 1.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 172.128 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.603 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.24 53.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.646 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.74 -32.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 108.326 168.803 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.485 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.9 mtm105 -126.9 176.94 6.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -174.327 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -68.67 169.74 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 179.89 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.7 mmtp -92.73 178.34 5.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 177.342 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 19.6 tptm -107.93 142.99 37.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 174.341 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.572 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 18.2 ttmm -45.34 143.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.615 1.197 . . . . 0.0 109.278 178.147 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.572 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 50.4 ttt180 92.34 -2.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.291 174.385 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -67.11 143.12 56.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.39 1.056 . . . . 0.0 110.417 170.469 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.2 mm -82.82 118.79 31.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.205 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -99.43 -31.76 11.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 108.302 -179.708 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.94 159.84 24.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 1.168 . . . . 0.0 110.304 179.26 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.1 mm -96.01 157.42 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 178.11 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -83.69 139.17 32.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.488 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.62 74.03 1.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.339 177.426 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 157.26 -140.25 6.99 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -176.693 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.52 20.93 18.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 0.752 . . . . 0.0 109.312 -179.411 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -95.06 161.56 27.85 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.946 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 144.92 30.75 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.454 1.765 . . . . 0.0 111.044 175.69 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.8 p30 -56.82 157.66 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.132 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -93.47 133.33 36.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -177.447 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.07 162.96 13.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.314 -176.432 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 64.9 m -85.87 164.79 17.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 108.275 -179.524 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.7 p -97.17 -23.92 15.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.468 1.105 . . . . 0.0 110.428 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.89 15.24 81.0 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.54 1.15 . . . . 0.0 111.002 -176.07 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 74.1 mt -135.57 20.68 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 0.798 . . . . 0.0 109.324 -179.492 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -158.2 164.57 36.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 178.629 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -18.82 14.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 178.219 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.13 170.11 17.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.351 -175.531 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.9 t -134.49 90.13 24.99 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 108.28 -177.576 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 136.74 20.87 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.536 1.808 . . . . 0.0 111.023 178.927 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 -73.33 154.4 40.12 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.499 1.125 . . . . 0.0 110.269 -179.572 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.012 -179.201 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 60.5 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -152.0 56.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 178.475 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.6 m -106.64 143.61 34.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.155 . . . . 0.0 108.245 -174.096 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -100.35 -24.38 9.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.019 171.579 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.2 m -160.41 152.9 17.4 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.518 0.775 . . . . 0.0 109.964 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -41.45 0.66 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.772 . . . . 0.0 111.012 177.364 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.5 p -61.31 -25.17 66.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -178.208 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 -51.39 125.44 26.42 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.214 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 -11.41 21.37 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 0.0 110.934 -179.362 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -76.69 -60.48 2.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -178.373 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.5 151.77 25.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 108.213 176.793 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.479 ' HB3' HG22 ' A' ' 18' ' ' THR . 0.3 OUTLIER -120.26 158.04 27.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 178.837 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.29 -25.39 23.95 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -177.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.14 -1.04 51.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 176.895 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.528 ' O ' ' N ' ' A' ' 20' ' ' LYS . 2.0 t -166.5 64.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 110.409 -179.608 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.482 ' C ' ' O ' ' A' ' 18' ' ' THR . 24.3 p -35.85 -32.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 108.23 179.835 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 18' ' ' THR . 4.6 ttpt -77.2 114.14 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 178.618 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.1 mp -58.12 161.85 3.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 -161.478 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -83.32 164.0 47.61 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 177.694 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 116.98 4.76 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.408 1.741 . . . . 0.0 110.998 174.541 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.56 -13.65 9.36 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -165.212 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -137.51 109.65 7.27 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 0.757 . . . . 0.0 109.244 175.131 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.07 0.88 35.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.086 . . . . 0.0 110.307 -171.226 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -158.4 171.62 19.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 108.269 -175.533 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -103.45 -40.63 6.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 177.724 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.5 t0 -173.81 156.35 2.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.285 -178.167 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 166.53 153.89 8.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.54 1.15 . . . . 0.0 110.911 178.773 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -65.58 -29.15 69.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.535 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 88.2 m -107.04 34.61 3.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 108.296 179.069 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.489 ' HB2' ' ND2' ' A' ' 62' ' ' ASN . 42.9 t -142.68 126.26 16.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.262 178.547 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.5 ' O ' ' C ' ' A' ' 35' ' ' GLN . 54.8 t0 -75.2 66.44 1.7 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 177.079 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.5 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.7 pt20 31.68 48.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.288 177.74 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 0.9 OUTLIER 165.28 -51.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 108.296 164.518 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 34' ' ' ASP . 88.8 mtm180 -116.03 170.04 8.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 23.7 m-85 -60.97 173.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 111.096 175.903 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.486 ' CD ' HG21 ' A' ' 43' ' ' THR . 16.8 ptpt -137.93 166.01 25.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.418 1.074 . . . . 0.0 109.261 171.824 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.84 171.82 10.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.532 1.145 . . . . 0.0 109.348 -166.054 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.6 ttmt -58.47 177.73 0.13 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.435 1.084 . . . . 0.0 109.276 175.694 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 76.4 mtp180 61.52 42.21 11.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 177.392 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.486 HG21 ' CD ' ' A' ' 39' ' ' LYS . 2.6 t -139.74 135.63 33.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.606 1.191 . . . . 0.0 110.398 174.126 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.5 mm -79.09 120.7 30.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -170.507 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.22 -28.83 12.44 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 108.264 175.338 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.84 128.79 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.333 179.19 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.39 156.54 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 177.016 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.37 150.19 27.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.852 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 1.9 ptt180 -103.68 24.64 10.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.325 -179.07 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -171.71 -142.27 3.65 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -97.24 40.7 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 0.771 . . . . 0.0 109.334 -179.283 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -110.01 159.92 30.07 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 128.61 11.67 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.437 1.756 . . . . 0.0 111.046 178.855 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 36.1 m-20 -64.09 155.27 31.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -92.82 133.84 35.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -178.388 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 mtm180 -108.68 159.83 16.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 110.241 178.587 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' CYS . . . . . 0.431 ' HB2' HG22 ' A' ' 43' ' ' THR . 74.3 m -72.33 177.33 4.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 108.328 -179.434 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 34.3 p -99.81 -66.94 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.076 . . . . 0.0 110.406 -178.401 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 164.69 -40.82 0.3 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 -178.243 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 48.5 mt -130.0 57.69 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 0.771 . . . . 0.0 109.31 -178.735 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -150.96 148.64 28.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.943 177.172 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.489 ' ND2' ' HB2' ' A' ' 33' ' ' CYS . 0.7 OUTLIER -101.67 -25.23 13.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.611 1.194 . . . . 0.0 109.359 -179.137 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.62 171.95 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 -174.179 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.6 t -137.57 88.19 16.82 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.606 1.191 . . . . 0.0 108.322 -177.144 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 143.22 28.77 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.504 1.792 . . . . 0.0 111.01 177.432 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 -74.97 161.94 29.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.293 177.938 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 107.984 177.732 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 25.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.438 ' HB3' HD21 ' A' ' 21' ' ' LEU . 8.4 t70 -145.04 27.37 1.29 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 169.392 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.8 t -88.97 126.08 35.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 108.336 -175.758 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.41 -39.78 5.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.033 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.2 m -142.89 152.51 59.07 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 110.036 -178.832 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -41.35 0.69 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.482 1.78 . . . . 0.0 110.989 -178.796 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 48.0 t -59.18 -26.88 65.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 32.3 t-20 -56.84 116.22 12.59 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.335 179.18 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -0.56 10.13 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.497 1.788 . . . . 0.0 110.962 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 27' ' ' CYS . 13.3 t -76.62 -22.87 53.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 177.527 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 43.9 m -89.87 160.71 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.123 . . . . 0.0 108.317 177.032 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 16' ' ' ALA . 13.0 t70 -102.16 15.72 28.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.799 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.597 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 24.98 71.01 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 178.502 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.24 -63.4 0.08 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.429 1.081 . . . . 0.0 109.263 -178.883 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 t -125.6 27.11 6.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.386 -176.199 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.404 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 37.6 t 67.44 11.56 8.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 170.914 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -113.33 161.78 16.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -175.023 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.597 HD22 ' H ' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -75.7 -177.59 3.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -174.12 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.06 166.07 47.46 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 175.525 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.26 5.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.548 1.815 . . . . 0.0 111.0 174.64 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 103.15 -12.1 55.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 -170.15 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -112.63 154.66 25.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.357 177.846 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -146.33 23.37 1.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.316 -175.537 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.412 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.5 OUTLIER -163.53 161.25 23.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 175.636 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.96 -34.46 5.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.566 1.166 . . . . 0.0 109.271 166.7 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 19.5 p-10 -177.36 151.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -177.513 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 161.9 165.24 18.44 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.544 1.153 . . . . 0.0 110.945 179.288 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.3 mt -71.64 -27.55 63.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 0.723 . . . . 0.0 109.306 179.179 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 96.6 m -109.46 39.57 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.556 1.16 . . . . 0.0 108.259 177.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -140.18 135.53 32.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.247 179.317 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 1.0 OUTLIER -147.23 159.77 43.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 176.206 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.477 ' C ' ' O ' ' A' ' 34' ' ' ASP . 3.3 pt20 31.03 57.81 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.317 -177.411 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 m 48.13 46.08 19.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.11 . . . . 0.0 108.26 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.401 ' N ' ' O ' ' A' ' 34' ' ' ASP . 4.5 mtp180 -165.72 -170.45 1.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.36 177.651 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -80.44 169.78 17.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 111.041 174.733 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.523 ' CD ' HG21 ' A' ' 43' ' ' THR . 8.2 ptpt -130.57 158.0 41.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 168.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 tptm -82.32 163.62 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 109.3 -166.325 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -53.49 167.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 173.17 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 9.6 ttm180 77.03 20.19 1.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 110.273 179.539 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.523 HG21 ' CD ' ' A' ' 39' ' ' LYS . 2.9 t -118.59 139.57 51.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.399 173.413 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.3 mm -79.7 119.27 28.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.281 -172.507 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -101.52 -31.11 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 108.266 176.194 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 16.4 tpp180 -152.95 130.97 11.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -178.554 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -78.52 157.93 4.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.282 176.556 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.05 144.0 41.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 26.1 tpt180 -73.01 -28.75 62.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 110.305 176.356 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 151.38 139.69 3.03 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 176.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.4 t70 63.42 20.83 12.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 0.0 109.328 177.138 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.0 m-85 -134.75 155.6 79.28 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 173.156 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 139.4 24.37 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.462 1.77 . . . . 0.0 110.976 170.511 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -59.48 152.72 21.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 177.31 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -98.95 135.22 40.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -177.131 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.0 mtm180 -108.67 163.75 12.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' CYS . . . . . 0.453 ' HB2' HG22 ' A' ' 43' ' ' THR . 84.7 m -71.44 175.97 5.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 108.288 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 60.6 p -95.68 -50.77 4.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.41 -179.2 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 134.61 -20.82 3.86 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.567 1.167 . . . . 0.0 111.06 179.43 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -142.22 39.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.329 -177.449 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.63 151.33 37.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.002 177.051 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.97 -14.07 16.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -178.602 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.2 168.55 18.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.635 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 11.8 t -143.54 80.65 12.83 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 108.266 -176.554 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 152.34 40.7 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.528 1.804 . . . . 0.0 111.009 174.351 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.55 -177.67 4.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.3 176.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 177.202 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 92.7 m . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.417 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 3.8 m-20 -121.21 18.85 11.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 172.2 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 35.1 m -81.73 142.86 32.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 108.328 -178.926 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -121.18 13.23 9.63 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.512 1.132 . . . . 0.0 111.014 -179.457 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -163.26 160.09 18.32 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 0.763 . . . . 0.0 109.98 -179.703 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -41.07 0.71 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.031 177.14 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 23.2 t -96.57 40.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.983 -179.906 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.35 124.89 73.46 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 176.39 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 -24.13 13.0 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.504 1.792 . . . . 0.0 111.002 179.346 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.9 t -82.73 -61.43 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 108.303 -175.72 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.9 p -91.53 155.32 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 108.225 -175.778 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -90.2 152.53 21.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.22 177.313 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.07 61.71 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -178.267 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.95 -57.69 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.087 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 8.5 m -83.28 -24.97 32.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 19.0 t 75.96 -0.6 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 108.254 175.276 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.8 mtpt -118.5 114.44 22.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -173.809 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.782 ' HB3' ' HB2' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.21 147.32 5.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 175.569 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -88.8 162.73 37.68 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.255 -169.599 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 117.36 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.538 1.81 . . . . 0.0 110.928 177.406 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 149.27 -41.45 0.84 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -166.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -96.31 172.87 7.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 109.29 167.569 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -88.42 -31.07 19.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.596 1.185 . . . . 0.0 110.37 178.799 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.413 ' SG ' ' O ' ' A' ' 37' ' ' ARG . 20.7 p -170.8 -178.07 2.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 108.224 -177.111 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.782 ' HB2' ' HB3' ' A' ' 21' ' ' LEU . . . -113.44 -60.92 1.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 178.202 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.3 t70 -160.26 151.1 18.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 177.5 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.467 ' C ' ' H ' ' A' ' 32' ' ' CYS . . . -157.16 16.9 0.37 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.532 1.145 . . . . 0.0 111.059 -177.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.6 mt 59.08 6.4 0.67 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 0.781 . . . . 0.0 109.265 -164.254 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' CYS . . . . . 0.467 ' H ' ' C ' ' A' ' 30' ' ' GLY . 84.2 m -151.25 25.93 0.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 108.339 -177.342 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.471 ' HB2' ' ND2' ' A' ' 62' ' ' ASN . 3.5 t -137.11 133.04 34.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.335 -174.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.446 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.4 t70 -67.06 179.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.238 175.874 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -79.77 17.76 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.59 1.181 . . . . 0.0 110.258 -177.074 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER 171.73 40.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 108.32 165.368 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 34' ' ' ASP . 1.4 mmm180 -176.71 -174.64 0.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.258 -178.083 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' PHE . . . . . 0.584 ' HE1' HD21 ' A' ' 62' ' ' ASN . 3.1 m-85 -91.23 150.26 21.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 178.033 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -81.29 -176.23 5.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 179.077 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 71.2 mmtt -112.3 170.78 7.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.368 171.74 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 22.3 ttpt -61.69 168.08 3.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 178.401 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 83.3 mtt-85 71.93 23.03 3.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 110.306 176.196 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -102.7 135.72 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.422 175.931 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 7.1 mm -81.63 114.1 22.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -175.702 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -102.02 -28.04 12.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 108.287 -178.705 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.72 137.72 26.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -176.047 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.7 mm -88.12 158.61 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.411 1.069 . . . . 0.0 109.335 174.502 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -77.12 150.11 35.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 179.301 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -109.48 16.29 22.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.297 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -162.23 -141.06 3.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 179.389 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -96.12 41.13 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 0.779 . . . . 0.0 109.356 179.758 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -113.56 161.64 26.39 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.567 1.167 . . . . 0.0 111.029 179.746 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.28 26.49 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.578 1.83 . . . . 0.0 111.026 174.164 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 -64.04 158.05 23.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.26 -179.298 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -90.74 136.99 32.71 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.571 1.17 . . . . 0.0 109.285 -176.508 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -109.3 151.21 26.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.32 174.594 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -89.6 -169.05 2.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.075 . . . . 0.0 108.352 -171.035 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.5 p -99.61 -38.01 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.394 176.145 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 115.52 -53.86 0.6 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.145 . . . . 0.0 111.011 177.73 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.755 HD22 ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -80.64 1.84 28.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 109.33 -174.582 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -112.51 154.81 25.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.005 -178.773 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.584 HD21 ' HE1' ' A' ' 38' ' ' PHE . 1.0 OUTLIER -104.99 -3.49 23.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.363 177.465 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.24 163.79 19.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 179.478 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.4 t -139.2 92.44 10.7 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.415 1.072 . . . . 0.0 108.306 -175.387 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 133.32 16.31 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.52 1.8 . . . . 0.0 111.026 175.381 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.8 mtt85 -78.12 159.74 28.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.33 179.723 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.0 t90 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.11 . . . . 0.0 108.038 177.6 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 4.1 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.328 -0.989 . . . . 0.0 108.328 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -113.91 17.38 17.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.597 1.186 . . . . 0.0 109.296 179.312 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' CYS . . . . . 0.429 ' HB3' ' HB3' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.45 176.18 10.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -175.211 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.67 57.04 0.33 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.973 178.835 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.7 m -134.63 121.83 15.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.523 0.778 . . . . 0.0 110.038 175.775 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -42.12 0.55 Allowed 'Trans proline' 0 C--N 1.361 1.232 0 O-C-N 124.464 1.77 . . . . 0.0 110.938 179.218 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 25.2 t -61.36 -27.47 68.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.044 -177.719 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -68.94 117.2 49.21 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 0.0 109.277 -177.476 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -7.45 19.15 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 175.744 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 64.4 m -81.1 -25.71 36.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 108.361 -173.739 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.632 ' HB2' ' HB2' ' A' ' 28' ' ' ALA . 41.2 t -141.26 155.55 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 108.314 -166.099 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.549 ' O ' ' HB3' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 59.11 -173.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 167.915 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.549 ' HB3' ' O ' ' A' ' 15' ' ' ASP . . . 72.78 24.87 2.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -176.894 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.64 -58.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.249 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.496 ' C ' ' H ' ' A' ' 20' ' ' LYS . 10.1 t -160.66 31.61 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.286 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.77 -40.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 108.277 177.84 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.496 ' H ' ' C ' ' A' ' 18' ' ' THR . 70.5 mttt -79.76 -177.28 5.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.026 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.489 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -78.92 148.55 32.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 109.332 -175.634 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 22.7 ptt85 -81.12 159.96 66.85 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.332 171.251 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 118.04 5.13 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.526 1.803 . . . . 0.0 111.04 -172.251 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 116.18 -1.81 20.85 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -170.889 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -136.66 131.14 33.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.542 0.789 . . . . 0.0 109.273 176.446 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -97.47 -18.82 18.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.267 -176.429 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.1 p -159.95 -179.91 8.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 108.318 -175.439 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.632 ' HB2' ' HB2' ' A' ' 14' ' ' CYS . . . -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.022 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -133.42 143.89 49.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -177.905 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 171.13 161.55 21.97 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.494 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.3 mt -81.91 -29.41 32.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 0.788 . . . . 0.0 109.268 179.068 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.0 m -109.57 23.12 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 108.354 -176.204 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -138.31 150.32 46.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -176.116 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -86.53 -179.77 6.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 172.902 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.54 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 4.2 pm0 -82.54 45.97 1.02 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 -176.684 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.46 ' HB2' ' O ' ' A' ' 35' ' ' GLN . 0.0 OUTLIER 171.8 -39.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 168.132 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 53.7 mtp180 -134.63 172.41 12.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -174.718 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -65.56 167.31 9.12 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 1.142 . . . . 0.0 110.961 -179.562 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -121.66 -176.92 3.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 175.394 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -103.98 172.25 6.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 -178.601 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.496 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 1.8 ttmm -56.86 169.17 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.338 178.909 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.496 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.9 ttt180 87.55 35.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 110.365 172.469 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -133.79 136.83 44.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.435 1.085 . . . . 0.0 110.42 174.276 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.7 mm -80.69 119.84 31.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.46 -26.89 15.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 108.354 177.061 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -155.92 128.62 7.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.245 178.141 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -83.82 154.66 3.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.525 1.141 . . . . 0.0 109.246 -178.113 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.3 132.13 46.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.59 1.181 . . . . 0.0 109.297 178.891 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.6 84.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 110.275 -179.067 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 150.15 -142.08 9.36 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.423 1.077 . . . . 0.0 111.009 -176.885 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.0 t70 -104.48 43.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 0.797 . . . . 0.0 109.253 -179.326 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -123.49 156.33 64.34 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.983 177.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 142.25 27.66 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.449 1.763 . . . . 0.0 111.033 177.055 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -73.04 153.37 40.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 177.72 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.406 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 13.0 t0 -92.38 127.59 37.92 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 -174.199 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -104.18 151.03 23.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.271 179.629 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 38.8 m -73.46 171.39 13.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.351 -177.88 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.6 t -103.88 -23.63 13.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.415 176.697 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.44 -60.88 0.33 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.596 1.185 . . . . 0.0 110.975 173.081 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.705 HD22 ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -78.32 -1.67 34.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.753 . . . . 0.0 109.298 -167.89 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 2.2 m -116.75 155.39 28.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -101.27 -26.66 13.56 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -175.674 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.41 170.49 14.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -176.703 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.2 t -126.15 84.29 61.9 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.315 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.57 40.14 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.43 1.753 . . . . 0.0 111.007 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 26.2 mtt180 -73.3 157.14 37.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 110.299 179.132 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 67' ' ' TRP . . . . . 0.406 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 176.02 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.6 m . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.7 m-20 -150.66 35.06 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.3 -179.569 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 43.3 t -114.62 -75.12 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 108.302 -171.28 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 133.05 -36.1 2.2 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 0.0 110.996 -176.289 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.01 157.75 13.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 0.0 110.05 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -41.84 0.59 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.524 1.802 . . . . 0.0 111.004 -177.422 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 29.5 t -52.51 -28.49 20.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.024 -174.908 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.2 m120 -51.24 121.57 16.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.86 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -5.08 16.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.476 1.777 . . . . 0.0 111.043 176.085 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -74.33 -60.95 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 108.342 -179.732 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.2 p -84.58 175.73 9.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.325 179.032 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -102.02 154.61 18.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.346 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -76.34 -33.5 58.97 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.068 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.432 ' C ' ' OG1' ' A' ' 18' ' ' THR . . . -95.23 10.16 37.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 178.917 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.472 ' C ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -157.1 60.5 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 110.393 -177.574 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 30.0 p -42.85 -26.99 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 108.281 175.906 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' C ' ' A' ' 18' ' ' THR . 49.7 tttm -82.23 117.89 22.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 172.075 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -62.15 164.94 6.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 -165.75 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 38.8 mtm-85 -83.65 165.7 38.4 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 173.743 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.19 5.53 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.454 1.765 . . . . 0.0 110.904 -178.613 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.65 -36.92 2.01 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -169.93 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.21 142.21 40.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 0.783 . . . . 0.0 109.218 175.202 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.67 -28.4 12.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 110.248 -172.557 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.415 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -157.15 166.87 32.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 108.287 -174.686 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.415 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -108.36 -43.26 4.38 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 178.374 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 44.6 t0 -139.65 147.63 41.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -170.38 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.41 144.55 3.94 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.167 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -63.38 -27.98 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.262 178.493 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.6 m -109.78 40.87 1.81 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 108.264 -176.764 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.5 t -139.86 107.14 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.416 1.072 . . . . 0.0 108.319 -178.728 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 37' ' ' ARG . 4.5 t0 -107.76 139.94 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.242 -177.724 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 45.08 47.19 9.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.147 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 70.54 13.85 7.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 0.0 108.34 167.685 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 34' ' ' ASP . 13.0 mtp180 -143.39 172.84 12.22 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.373 -178.821 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.1 m-85 -71.93 157.68 37.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.357 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.0 pttt -130.53 144.82 51.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 171.72 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.01 178.43 2.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -165.869 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -56.07 177.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 -178.693 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 61.9 mtt85 67.61 36.12 3.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.499 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -119.8 134.91 55.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 174.589 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.0 mm -83.21 116.05 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -174.668 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -99.61 -23.85 14.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 108.267 177.651 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.2 tpm_? -157.98 127.72 5.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.278 178.491 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -83.16 155.45 3.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 176.441 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.72 140.95 35.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -177.925 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 57.8 mmt-85 -109.36 63.1 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 176.096 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.61 -143.91 9.29 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -179.339 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -101.81 43.02 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 0.722 . . . . 0.0 109.258 -178.917 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -118.66 160.35 40.57 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 179.461 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 134.64 17.98 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.542 1.812 . . . . 0.0 111.042 177.436 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 15.1 p30 -59.71 156.36 14.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.309 177.481 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.526 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 0.9 OUTLIER -97.89 130.9 44.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.589 1.181 . . . . 0.0 109.357 -174.57 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 10.0 mtm180 -110.18 152.59 25.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.455 1.097 . . . . 0.0 110.323 175.754 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.69 -159.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 108.265 -174.501 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.2 p -115.85 -55.95 2.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 110.377 -178.716 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.8 -24.33 3.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.127 . . . . 0.0 110.955 177.573 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.648 HD13 ' H ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -112.6 26.61 10.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -175.902 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -151.01 152.31 33.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.995 176.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.05 -17.44 16.71 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.536 1.148 . . . . 0.0 109.25 -177.456 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.39 177.33 8.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -175.6 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.5 t -126.93 88.29 54.75 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 108.352 -178.108 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 156.31 42.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.525 1.803 . . . . 0.0 110.958 179.674 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 23.8 mtt-85 -71.91 153.31 41.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.311 -179.406 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 67' ' ' TRP . . . . . 0.526 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 108.04 178.395 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 58.3 m . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 108.32 -0.992 . . . . 0.0 108.32 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -148.34 28.26 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 109.259 173.59 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 50.8 t -90.96 144.99 25.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.266 -174.824 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.67 -35.63 4.0 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -162.94 158.36 18.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.405 0.709 . . . . 0.0 110.01 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -40.88 0.79 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.502 1.79 . . . . 0.0 111.07 -178.431 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -51.96 -30.74 26.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.053 -177.101 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -60.96 130.04 90.83 Favored Pre-proline 0 C--N 1.323 -0.549 0 O-C-N 124.529 1.143 . . . . 0.0 109.254 179.681 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.98 -5.29 16.61 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.439 1.758 . . . . 0.0 110.946 176.502 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 60.8 m -75.1 -32.62 61.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 108.241 179.746 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 61.5 m -89.69 160.97 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 108.266 179.371 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.566 ' O ' ' C ' ' A' ' 16' ' ' ALA . 11.4 t70 -103.62 15.12 29.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 176.688 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.566 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 27.37 69.01 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.073 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.42 -70.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 1.9 p -99.63 15.88 25.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.413 1.07 . . . . 0.0 110.378 -171.005 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 53.7 t 66.66 8.97 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 108.276 177.287 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 25.7 ttpt -119.76 155.42 32.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.136 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -70.64 169.06 15.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -172.357 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 46.5 mtp85 -83.62 165.18 41.36 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 174.203 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.7 5.01 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.522 1.801 . . . . 0.0 110.986 174.488 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 102.67 18.44 16.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -168.461 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.46 125.17 9.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 109.307 174.494 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -23.4 16.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 -175.672 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -150.52 174.84 12.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 108.282 -177.625 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -93.7 -57.18 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -178.277 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -168.56 163.77 12.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -177.506 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.85 170.53 24.55 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -179.153 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.9 mt -67.29 -26.67 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 178.05 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.6 m -120.67 36.9 4.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 108.257 -178.773 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.4 t -139.01 126.99 22.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 108.278 175.551 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.481 ' O ' ' C ' ' A' ' 35' ' ' GLN . 17.6 t70 -80.1 60.3 3.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -176.795 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.542 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 3.2 pt20 32.51 42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.243 179.823 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 159.3 -53.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 108.274 170.458 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -99.95 -176.56 3.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.337 -179.079 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -95.01 160.94 14.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 111.024 174.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -103.38 -174.88 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.437 1.086 . . . . 0.0 109.312 -176.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.02 162.88 18.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.356 178.077 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.415 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 3.8 ttpm? -55.54 164.72 0.97 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.238 -176.713 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.415 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 23.0 ttt85 80.63 16.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.108 . . . . 0.0 110.368 175.279 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -99.24 133.85 42.94 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.601 1.188 . . . . 0.0 110.436 174.654 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 44.2 mm -77.3 118.13 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.274 -174.707 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.39 -30.48 11.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 108.405 -175.835 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -145.86 147.4 31.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.2 mm -93.91 157.74 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 -179.502 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -118.6 160.69 21.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 178.369 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 23.0 ptt-85 -79.39 128.28 33.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.097 . . . . 0.0 110.282 179.72 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 86.39 -147.38 21.45 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.479 1.112 . . . . 0.0 110.954 175.03 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.7 t70 -94.92 38.29 1.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.514 0.773 . . . . 0.0 109.27 179.258 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -74.58 161.55 77.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.746 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 97.0 1.04 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.547 1.814 . . . . 0.0 111.051 169.292 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.6 m-20 -53.19 154.05 3.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -177.278 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -73.86 147.09 43.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -175.094 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -131.93 149.11 52.53 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -82.46 -171.19 3.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 108.272 -171.547 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.4 p -102.39 -28.93 11.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.372 -179.674 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.5 -41.1 2.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 -179.684 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.715 HD13 ' H ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -100.04 40.43 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.301 -176.678 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.2 m -152.56 154.58 35.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 178.865 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.63 -22.91 14.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 176.17 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.65 166.84 21.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 179.503 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -138.6 96.18 9.71 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 108.283 -175.041 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.53 19.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 176.694 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 47.0 mtt180 -73.31 164.21 27.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.079 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 176.568 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 18.7 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.27 -1.011 . . . . 0.0 108.27 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -104.81 -1.84 25.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.349 172.549 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.65 167.3 14.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 -175.314 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -140.25 25.58 2.62 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.631 1.207 . . . . 0.0 110.995 175.93 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.5 m -150.15 137.02 11.18 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 -179.293 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.21 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.025 176.273 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 61.3 p -55.63 -28.91 57.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -176.027 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 57.7 t-20 -53.28 114.49 6.13 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.172 . . . . 0.0 109.288 177.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -10.03 20.97 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.414 1.744 . . . . 0.0 111.011 -177.611 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.442 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 55.9 m -78.78 -31.15 45.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 108.292 174.654 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.2 t -93.39 164.2 13.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.398 1.061 . . . . 0.0 108.271 -174.831 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -132.54 159.21 40.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 174.319 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -106.23 36.79 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.391 -174.635 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -101.82 -58.38 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 179.865 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 15.1 t -128.12 13.4 6.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 110.411 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.8 t 76.31 -1.45 2.91 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 108.332 170.008 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 ttpt -112.36 122.06 46.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.336 -174.528 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.518 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -46.53 151.59 0.54 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.779 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.4 mtp85 -90.57 167.94 15.31 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 110.359 -164.685 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 121.32 6.48 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.506 1.793 . . . . 0.0 110.992 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.79 -41.71 1.42 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.497 1.123 . . . . 0.0 110.992 -165.62 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -101.78 143.39 31.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.277 166.15 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -82.87 -22.4 34.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.326 -174.92 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -160.46 173.12 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.361 178.5 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -75.15 -53.23 9.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 178.634 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -177.42 167.81 2.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -177.592 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 160.4 167.54 21.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.447 1.092 . . . . 0.0 111.024 178.7 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.1 mt -62.47 -29.73 70.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 0.79 . . . . 0.0 109.255 178.51 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 1.8 t -110.24 27.92 9.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 108.29 -178.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.1 t -125.87 120.34 30.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 175.236 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 37' ' ' ARG . 27.3 t70 -73.48 71.33 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.444 1.09 . . . . 0.0 109.265 178.273 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.593 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.3 pt20 31.37 44.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 -179.035 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.593 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.34 -55.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 108.269 169.295 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.494 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.0 mtm180 -95.24 -173.34 2.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 178.309 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.5 m-30 -83.7 164.2 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 177.905 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.7 mmtp -100.74 129.76 46.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 177.853 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 8.2 ptpp? -60.28 155.29 18.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.36 179.773 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 13.7 ttmm -53.65 150.77 6.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 178.157 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 22.6 ttt85 89.93 3.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.315 169.627 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -85.55 144.8 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.424 172.47 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.5 mm -85.84 113.47 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -176.72 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -94.63 -25.34 16.81 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 108.33 177.499 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 45.4 ttm105 -153.53 124.55 7.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 179.704 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -84.99 153.21 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 177.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -100.07 127.86 46.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -178.527 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 5.2 mtm-85 -98.05 131.57 44.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 110.265 171.913 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 97.06 -138.55 13.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.455 1.097 . . . . 0.0 111.047 -172.409 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -120.12 53.75 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.268 -178.815 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -114.98 157.98 41.95 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.955 174.758 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 129.81 12.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.5 1.79 . . . . 0.0 111.024 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.21 163.83 26.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.391 1.057 . . . . 0.0 109.343 175.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.439 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 20.1 t0 -105.26 137.24 43.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.353 179.466 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.0 mtm180 -109.53 162.0 14.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 179.079 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -74.21 166.6 23.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 108.3 -176.207 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.3 p -107.34 -42.73 4.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.388 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 96.16 32.7 6.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 -179.175 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -159.65 28.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 0.0 109.277 178.458 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -162.68 173.92 13.22 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 109.976 -176.748 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 39.5 m-80 -125.99 9.29 7.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.438 1.086 . . . . 0.0 109.37 175.49 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -95.6 174.29 7.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.362 -177.137 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.7 83.74 14.35 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.323 179.056 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 175.14 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.551 1.816 . . . . 0.0 110.99 -175.001 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 27.4 mtt180 -78.47 156.08 29.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 110.336 174.411 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 67' ' ' TRP . . . . . 0.439 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 107.981 176.605 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.6 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 32.1 m-20 -153.65 50.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 109.313 178.811 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.5 m -130.39 146.62 51.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 108.253 -177.53 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -98.36 -5.15 57.13 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 178.473 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.6 m -166.4 157.77 11.43 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.963 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.12 -42.27 0.52 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.477 1.778 . . . . 0.0 110.98 177.179 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.1 t -69.43 -14.94 63.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 110.007 -178.063 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.9 t-20 -44.29 110.79 1.07 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.366 178.853 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -13.4 21.21 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.516 1.798 . . . . 0.0 110.919 -175.819 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.7 m -76.94 -31.2 56.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 108.284 -179.377 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 66.4 m -84.72 167.65 15.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 108.313 174.011 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.524 ' O ' ' C ' ' A' ' 16' ' ' ALA . 10.2 t0 -90.41 15.24 11.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 -178.117 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.524 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 31.38 55.88 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 176.917 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -167.46 -55.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.701 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 m -85.8 4.49 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.396 -176.377 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 58.44 16.5 4.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.259 -178.509 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -138.51 155.16 48.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.582 1.176 . . . . 0.0 109.346 -172.866 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -59.19 165.35 2.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -176.165 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.4 mtt85 -87.16 162.14 44.36 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.245 168.623 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 117.83 5.05 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.035 174.438 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 118.58 -14.2 11.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.532 1.145 . . . . 0.0 110.976 -170.453 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.37 139.5 52.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.337 178.071 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.82 2.28 9.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.281 -175.71 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 95.7 m -148.5 149.75 32.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 108.265 -174.307 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -104.55 -37.04 7.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 170.507 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.2 p-10 -177.59 155.65 1.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.38 -179.183 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 158.45 154.04 7.01 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.541 1.15 . . . . 0.0 111.019 178.626 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.2 mt -68.24 -29.03 67.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 0.712 . . . . 0.0 109.294 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -105.53 28.16 7.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 108.35 -178.151 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 m -141.69 150.13 41.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.572 1.17 . . . . 0.0 108.226 175.948 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -80.48 -179.11 7.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 169.898 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.57 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 1.1 pt20 -80.14 47.51 0.91 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -177.375 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.57 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.32 -32.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 108.325 171.378 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.2 mmm180 -117.15 176.6 5.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.095 . . . . 0.0 110.324 -175.851 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -85.25 177.29 7.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 110.974 175.871 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.44 ' HD3' HG21 ' A' ' 43' ' ' THR . 3.2 ptpt -137.89 167.95 20.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 174.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -105.64 171.84 7.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.349 -170.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.425 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.6 ttpm? -54.97 165.83 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 175.419 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 3.3 tpt180 81.45 13.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 176.083 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.44 HG21 ' HD3' ' A' ' 39' ' ' LYS . 2.2 t -120.22 144.1 47.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 110.42 173.474 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -85.48 120.97 36.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -170.128 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -96.32 -27.49 14.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.295 172.033 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -143.22 123.18 13.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 110.342 179.066 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -85.85 156.0 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.68 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -97.3 142.2 29.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.15 . . . . 0.0 109.263 176.733 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.3 ptp180 -80.08 -21.29 43.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.095 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.534 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.12 146.08 4.26 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.504 1.127 . . . . 0.0 110.95 177.115 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.458 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.9 t70 68.53 15.24 9.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 0.747 . . . . 0.0 109.382 174.122 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.534 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -140.93 151.34 62.28 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.058 174.265 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 147.85 34.15 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.539 1.81 . . . . 0.0 110.945 174.108 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -79.36 154.38 29.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.304 176.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 t70 -99.14 138.88 35.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.37 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -112.06 167.51 10.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -174.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 3.7 m -71.01 179.19 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 108.291 178.684 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.0 p -105.22 -55.0 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.413 178.407 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.98 -32.33 0.61 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.378 1.049 . . . . 0.0 110.981 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -148.19 63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 109.306 -177.428 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -158.53 153.35 24.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 178.003 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -114.89 -0.16 13.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.7 165.85 18.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 177.414 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.0 t -138.89 79.63 26.97 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -176.705 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 157.24 42.7 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.952 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 41.3 mtt180 -72.61 161.08 31.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 176.171 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.01 -179.701 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 99.9 m . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -156.73 42.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 173.549 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' CYS . . . . . 0.466 ' HA ' ' HB3' ' A' ' 28' ' ' ALA . 2.4 m -109.93 127.32 54.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 108.248 -175.352 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.99 -16.04 79.59 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.514 1.133 . . . . 0.0 111.04 177.623 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.1 m -155.1 149.4 19.53 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 0.74 . . . . 0.0 110.021 178.453 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -42.37 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 178.466 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.7 t -60.03 -23.97 64.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.021 -177.421 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 11.2 t-20 -50.4 118.25 9.17 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 0.0 109.241 179.722 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -7.3 19.04 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.452 1.764 . . . . 0.0 110.985 -176.282 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 57.5 m -79.1 -21.21 47.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -178.725 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -124.85 141.76 51.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 108.336 -172.774 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -85.85 111.42 20.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 172.806 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.18 -22.33 62.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 -177.6 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.67 -52.59 60.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -176.538 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 p -101.23 0.18 37.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -174.56 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 18.5 t 54.64 47.19 23.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 0.0 108.294 179.737 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.3 mtmm -142.88 161.93 36.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.224 179.095 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -83.24 169.91 15.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -173.824 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? -83.37 165.19 41.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 110.34 172.09 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 118.93 5.45 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.551 1.816 . . . . 0.0 111.026 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.07 2.22 55.95 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.933 -172.945 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.89 139.47 50.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.279 178.692 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -106.75 -32.03 8.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 -173.878 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.85 153.68 16.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 108.269 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.466 ' HB3' ' HA ' ' A' ' 6' ' ' CYS . . . -89.1 -41.72 12.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -176.456 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.9 t0 -168.15 147.02 4.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.574 1.171 . . . . 0.0 109.3 -176.854 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 179.99 -177.15 47.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -176.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 16.7 mt -73.6 -30.24 62.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 0.0 109.283 176.515 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 55.9 m -120.4 34.51 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.34 -179.808 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -162.23 125.62 3.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 108.321 179.326 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -167.17 55.97 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.222 175.197 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -171.97 41.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 177.045 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.3 m 57.27 23.46 8.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -174.366 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -172.34 -172.2 0.91 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -177.197 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -71.26 171.2 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 172.586 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.8 ptpt -133.75 50.61 2.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -178.15 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.0 mptt 60.75 170.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.242 168.545 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 10.9 ttmt -84.35 178.01 7.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 1.083 . . . . 0.0 109.285 170.415 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.417 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.0 ttp85 83.33 33.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 169.793 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 57' ' ' CYS . 0.3 OUTLIER -139.58 152.16 46.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.425 173.13 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 44' ' ' ILE . . . . . 0.531 ' N ' HD12 ' A' ' 44' ' ' ILE . 1.4 mp -86.17 116.23 28.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -167.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -92.22 -25.45 18.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.098 . . . . 0.0 108.29 179.532 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 29.5 tpt85 -149.34 123.79 9.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 110.249 178.263 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.78 156.09 4.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.239 -178.114 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -87.15 147.41 25.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -73.38 -29.92 62.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 177.539 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.446 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.8 141.52 3.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.557 1.161 . . . . 0.0 110.972 178.111 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.3 t70 63.85 21.19 12.55 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 176.934 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.446 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.4 m-85 -134.59 154.27 79.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 173.259 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.41 26.92 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.498 1.788 . . . . 0.0 111.005 175.178 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -71.86 156.24 39.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 177.166 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.411 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 2.7 t70 -99.67 129.91 45.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 176.69 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -92.85 163.53 13.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 110.251 -176.203 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -78.72 -169.48 1.76 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 108.245 -169.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 58' ' ' THR . . . . . 0.507 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.8 p -144.03 92.15 2.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.458 177.141 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -49.21 -19.68 1.81 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.12 . . . . 0.0 110.958 -179.092 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 71.9 mt -92.08 20.81 5.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 0.796 . . . . 0.0 109.281 -179.698 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 61' ' ' SER . . . . . 0.507 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.4 m -166.27 165.1 17.61 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.476 1.11 . . . . 0.0 110.062 -177.086 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -109.83 -17.25 13.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 176.533 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.48 174.78 9.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.345 -176.206 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 10.3 t -124.2 90.54 50.66 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 108.276 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 153.46 41.58 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.519 1.8 . . . . 0.0 111.024 -177.053 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 29.1 mtt180 -73.82 156.12 38.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.132 . . . . 0.0 110.366 178.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 67' ' ' TRP . . . . . 0.411 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 178.754 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -150.1 41.9 0.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 177.156 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.8 t -139.38 128.33 23.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 108.275 176.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -79.95 -77.01 0.97 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 -178.879 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.6 m -78.88 151.43 76.43 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 110.065 -178.514 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -42.26 0.53 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.508 1.794 . . . . 0.0 110.98 176.703 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.4 p -70.99 -12.13 61.36 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.539 1.149 . . . . 0.0 110.036 -176.455 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.0 t-20 -45.98 116.41 3.4 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.876 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -4.82 15.96 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.468 1.773 . . . . 0.0 110.982 -176.006 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 8.8 t -77.69 -57.1 3.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 -176.316 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 32.1 p -81.66 173.07 12.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 108.258 -174.585 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.563 ' O ' ' C ' ' A' ' 16' ' ' ALA . 5.6 p-10 -88.44 15.73 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.368 -172.222 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.563 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 29.3 62.0 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 175.828 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.94 -65.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 178.451 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 t -95.31 8.09 44.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -175.518 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.0 t 71.88 12.76 6.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 108.325 169.582 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -122.1 150.9 41.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -176.174 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.4 mt -65.07 169.15 5.7 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -176.01 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -88.89 163.02 36.49 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 169.136 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.11 119.93 5.82 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.56 1.821 . . . . 0.0 110.915 -179.342 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 123.28 -24.04 6.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.538 1.149 . . . . 0.0 111.005 -174.644 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -98.28 144.24 27.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.38 -179.124 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -112.51 -10.85 13.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 -176.475 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.6 p -158.07 177.23 11.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.546 1.154 . . . . 0.0 108.303 -176.719 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.25 -45.6 3.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 179.132 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -170.57 160.39 7.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.366 -174.02 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.39 166.16 14.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 110.981 -179.688 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.4 mt -64.05 -30.78 71.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 0.787 . . . . 0.0 109.314 178.915 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.2 m -115.15 41.72 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 108.354 179.675 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.449 ' HB2' ' CG ' ' A' ' 62' ' ' ASN . 10.4 t -142.91 118.39 10.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 108.257 177.571 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.7 t0 -76.38 62.1 1.78 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 176.268 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.489 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.9 pt20 32.72 43.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.009 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 165.42 -47.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 166.04 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.402 ' O ' ' N ' ' A' ' 34' ' ' ASP . 26.1 mmm180 -106.86 170.74 7.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.367 -179.739 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 56.7 m-85 -74.88 161.99 29.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.939 169.798 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.405 ' O ' ' HA2' ' A' ' 59' ' ' GLY . 29.0 mtpt -107.36 112.19 24.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.375 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 58.3 mttp -49.36 160.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -176.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 61.4 tttt -53.35 162.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -177.131 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.506 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 26.1 ttm105 85.26 16.23 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.552 1.157 . . . . 0.0 110.315 178.793 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.454 ' C ' HD12 ' A' ' 44' ' ' ILE . 0.5 OUTLIER -106.72 145.14 32.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 176.171 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 44' ' ' ILE . . . . . 0.655 ' N ' HD12 ' A' ' 44' ' ' ILE . 2.0 mp -100.12 113.3 35.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -170.449 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -95.11 -19.36 20.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 -176.767 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.6 tpt85 -149.47 120.35 7.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.6 155.98 4.37 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.501 1.126 . . . . 0.0 109.25 179.83 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.59 156.24 24.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 109.206 -178.863 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mmt85 -123.19 57.97 1.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.411 1.069 . . . . 0.0 110.295 178.437 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 163.62 -142.2 7.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.1 . . . . 0.0 110.991 -178.139 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.2 t0 -101.73 43.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.369 -179.12 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -120.64 160.33 44.7 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 179.53 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 150.62 38.11 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 176.597 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 34.3 m-20 -75.79 157.72 33.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 177.472 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -95.1 129.63 42.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 -179.514 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -102.91 154.4 19.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -175.8 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -86.48 -172.44 4.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 108.259 -177.752 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 43.8 p -106.06 -34.18 7.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.383 179.567 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 59' ' ' GLY . . . . . 0.405 ' HA2' ' O ' ' A' ' 39' ' ' LYS . . . 89.08 26.71 25.47 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.019 -176.379 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 68.3 mt -140.68 16.82 2.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.325 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.06 153.68 24.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.378 1.049 . . . . 0.0 110.007 -177.438 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.449 ' CG ' ' HB2' ' A' ' 33' ' ' CYS . 0.6 OUTLIER -93.68 -15.71 25.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -178.127 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -78.91 174.78 11.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -178.099 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 13.1 t -121.7 98.07 46.0 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.301 -178.257 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 136.06 20.06 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.456 1.766 . . . . 0.0 110.982 178.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 36.5 mtt180 -72.72 159.51 33.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.281 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 176.714 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.0 m . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 44.8 t0 -124.91 34.62 4.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.403 1.064 . . . . 0.0 109.341 -179.356 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -136.53 -86.57 0.33 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.294 176.518 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.75 -56.57 0.48 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 178.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.3 m -86.24 146.39 42.38 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 110.054 -176.923 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.07 -42.28 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.494 1.786 . . . . 0.0 110.962 177.297 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.8 p -89.33 39.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.022 -174.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -95.54 114.8 64.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 173.923 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -12.88 21.62 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.484 1.781 . . . . 0.0 110.986 -176.907 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 82.3 m -82.11 -27.97 32.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.34 177.578 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 4.2 t -98.71 151.4 20.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.359 -178.137 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -81.01 121.42 26.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 109.296 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -77.0 -30.01 55.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.103 . . . . 0.0 109.243 -172.626 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.12 -50.51 47.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -176.172 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.3 m -88.16 -17.78 30.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.405 -178.885 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 21.3 t 70.7 8.15 6.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 108.274 179.252 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.5 tmtt? -127.77 133.0 49.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -175.087 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 pp -60.99 133.44 56.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -174.917 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 19.2 mtt-85 -85.57 163.38 44.61 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.304 -177.571 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 119.3 5.61 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -178.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 153.12 -35.47 0.77 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.555 1.159 . . . . 0.0 110.938 -171.432 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -102.3 157.32 16.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 0.78 . . . . 0.0 109.31 173.329 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -83.7 -28.53 28.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 110.281 176.873 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.9 p -165.0 164.51 20.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 108.262 175.417 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -101.46 -46.43 4.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -176.76 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.9 p-10 -148.78 162.8 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 0.0 109.339 -176.621 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 152.04 175.71 23.99 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 110.975 177.87 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.9 mt -81.25 -27.31 35.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 0.795 . . . . 0.0 109.305 179.506 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 90.5 m -112.55 35.49 3.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.467 1.104 . . . . 0.0 108.323 178.212 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 43.6 t -139.77 129.61 24.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 108.278 -179.399 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.47 ' O ' ' C ' ' A' ' 35' ' ' GLN . 3.5 t70 -146.37 162.71 37.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 178.606 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.47 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.5 pt20 32.34 55.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.288 179.756 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 5.3 m 54.33 40.68 31.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 108.319 169.56 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -171.93 -171.14 0.84 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -83.9 142.83 30.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.965 177.441 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.4 ptpt -99.19 146.12 26.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 171.362 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.6 175.56 10.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -162.767 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -55.95 174.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 40.6 mtt85 63.67 43.03 5.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.308 -179.122 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.402 HG22 ' HB2' ' A' ' 57' ' ' CYS . 1.7 t -141.47 136.81 31.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.376 174.182 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 30.8 mm -81.5 122.74 36.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.73 -27.42 13.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 108.356 179.578 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.5 ttt85 -157.61 154.94 29.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.343 -179.367 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 6.0 mm -97.73 155.67 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.236 177.626 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.16 146.53 29.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 109.36 -179.341 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 3.4 mmp_? -94.32 -38.85 10.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 179.2 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -91.13 -144.16 12.35 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.568 1.167 . . . . 0.0 110.951 177.918 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -100.06 41.62 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.505 0.768 . . . . 0.0 109.338 -179.503 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.14 161.31 23.36 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.155 . . . . 0.0 110.945 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.09 22.41 Favored 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.541 1.811 . . . . 0.0 110.992 174.839 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -52.47 149.02 6.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 177.273 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -87.82 138.59 31.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -175.895 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 13.2 mtm-85 -103.94 160.24 14.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.318 178.268 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' CYS . . . . . 0.402 ' HB2' HG22 ' A' ' 43' ' ' THR . 94.8 m -73.23 178.09 4.7 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 108.271 176.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 14.2 p -102.1 -39.85 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 178.796 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 105.1 11.99 28.5 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.478 1.112 . . . . 0.0 111.038 178.84 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 pp -151.18 29.16 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.306 176.22 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -151.14 153.28 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.012 -178.08 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -102.95 -19.13 14.72 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.7 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.95 169.1 17.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.266 -177.774 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.9 t -138.16 87.24 16.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 108.339 -177.496 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.65 28.08 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.773 . . . . 0.0 111.002 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 14.9 mtt85 -72.99 159.15 34.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.355 179.178 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.9 t90 . . . . . 0 C--N 1.323 -0.575 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 177.173 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.665 ' HB2' HD21 ' A' ' 21' ' ' LEU . 5.1 m-20 -123.6 29.37 6.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 175.771 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -162.94 174.75 11.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 108.24 179.58 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -161.11 61.34 0.29 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.615 1.197 . . . . 0.0 111.007 177.528 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.6 m -156.32 131.79 5.53 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.943 178.656 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -43.94 0.36 Allowed 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.52 1.8 . . . . 0.0 110.988 177.315 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.0 p -61.12 -29.49 69.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 110.009 -173.172 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 45.6 t-20 -63.7 113.39 9.74 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.6 1.187 . . . . 0.0 109.303 -176.388 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -4.7 15.79 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.591 1.837 . . . . 0.0 111.034 -178.581 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.521 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 77.3 m -77.67 -35.2 52.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 108.359 -176.604 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.1 p -136.9 173.45 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -163.355 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 56.77 -173.16 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 167.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 65.77 25.24 11.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.261 -178.312 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.85 -58.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.395 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.468 ' C ' ' H ' ' A' ' 20' ' ' LYS . 8.8 t -160.12 32.05 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.385 -178.049 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.11 -44.92 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 108.312 174.896 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.468 ' H ' ' C ' ' A' ' 18' ' ' THR . 1.4 ttpt -79.9 -173.48 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -167.65 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.665 HD21 ' HB2' ' A' ' 5' ' ' ASP . 0.5 OUTLIER -76.61 149.21 36.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 0.0 109.272 -175.8 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -83.23 161.79 56.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.295 179.918 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 118.5 5.29 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 115.29 -12.09 19.37 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 -169.094 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -121.98 128.55 51.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 0.765 . . . . 0.0 109.321 178.016 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -91.53 -12.14 35.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.293 -176.433 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.73 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 108.243 -177.528 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -110.43 -55.42 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 174.908 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -174.9 169.48 3.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 -176.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 151.07 -173.61 30.51 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 178.399 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 18.0 mt -72.28 -32.62 66.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 0.0 109.294 -179.849 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 78.9 m -121.45 18.2 11.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 108.246 -176.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.46 ' SG ' ' HB2' ' A' ' 62' ' ' ASN . 1.3 m -130.52 122.17 27.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.107 . . . . 0.0 108.271 177.822 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' ARG . 1.4 t70 -74.42 -178.39 3.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.351 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.7 OUTLIER -78.51 53.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.387 -179.169 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 152.76 -29.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 168.679 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 34' ' ' ASP . 4.6 ttp180 -129.35 -167.86 1.85 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 110.253 -176.03 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -89.71 167.77 12.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.155 . . . . 0.0 111.018 177.772 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -108.35 107.75 18.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 0.0 109.33 -179.6 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.2 mtpp -52.25 166.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 179.231 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.488 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.0 ttmm -53.59 164.6 0.5 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -177.044 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.488 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 38.7 ttt180 82.53 16.66 0.36 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.439 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -102.74 134.12 46.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 110.409 174.739 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 18.3 mm -86.46 113.28 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -176.517 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -100.8 -21.5 15.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 108.328 177.842 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.4 ttm180 -147.3 121.26 9.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.28 178.681 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.84 156.85 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.272 179.155 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.04 132.83 34.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.34 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.89 65.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 178.831 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 158.54 -143.29 9.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.56 1.163 . . . . 0.0 110.944 -178.749 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.1 t70 -103.33 43.44 1.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 0.769 . . . . 0.0 109.297 -179.389 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -116.82 160.4 36.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.975 179.646 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 140.38 25.39 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.417 1.746 . . . . 0.0 110.992 177.661 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -63.24 157.91 21.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.401 1.063 . . . . 0.0 109.317 178.7 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -103.7 124.87 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -177.009 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.0 mtm180 -100.87 159.97 14.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 -177.464 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.36 -174.13 3.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 108.334 -176.919 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.6 p -99.26 -41.18 7.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.675 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 94.79 27.89 10.8 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.958 -178.114 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 41.1 mt -135.81 12.84 3.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.805 . . . . 0.0 109.302 178.059 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.01 165.82 33.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 110.092 -176.498 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.46 ' HB2' ' SG ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -97.63 -20.88 17.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 178.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.42 168.8 13.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.124 . . . . 0.0 109.332 -176.011 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.8 t -127.28 89.04 52.63 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 108.27 -176.207 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.14 25.44 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 110.99 -179.171 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 13.5 mtt85 -75.99 168.8 19.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 179.532 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 108.019 174.15 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 95.6 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 23.8 m-20 -153.04 32.48 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 169.87 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.59 138.26 33.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 108.351 -173.745 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -96.6 -36.16 5.18 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.117 . . . . 0.0 110.945 177.784 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.3 t -161.09 146.85 11.03 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.98 179.71 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -42.76 0.46 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.519 1.799 . . . . 0.0 111.012 177.854 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.1 t -62.35 -29.91 70.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 110.051 -177.771 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 64.0 t-20 -65.02 119.32 57.51 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 177.836 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 53.39 3.31 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.442 1.759 . . . . 0.0 111.018 177.532 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 90.1 m -133.17 5.89 3.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.406 1.066 . . . . 0.0 108.328 174.885 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 t -147.82 152.2 37.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 108.291 -166.743 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -116.26 139.79 50.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 173.465 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -98.86 36.43 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.135 . . . . 0.0 109.269 -176.418 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -103.8 -55.44 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.782 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' A' ' 19' ' ' CYS . 2.1 p -113.31 14.36 19.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 1.166 . . . . 0.0 110.369 -177.207 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.415 ' HB3' ' O ' ' A' ' 18' ' ' THR . 52.4 t 71.33 4.07 4.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 108.329 175.26 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 179.07 4.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.414 1.071 . . . . 0.0 109.284 -175.429 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.465 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.5 OUTLIER -80.57 166.45 21.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 109.261 -175.16 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -87.07 161.48 46.6 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 110.273 175.617 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 118.62 5.32 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.512 1.796 . . . . 0.0 110.955 -176.205 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 110.06 2.63 29.96 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -172.692 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -131.78 132.49 43.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.776 . . . . 0.0 109.29 176.638 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -91.42 -31.48 16.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 -178.67 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.48 177.87 9.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 176.938 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -93.89 -53.47 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 0.0 109.258 -176.819 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -173.42 142.82 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 -175.484 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.512 ' HA3' ' ND2' ' A' ' 62' ' ' ASN . . . -155.6 16.39 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -173.639 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.6 mt 61.06 4.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 0.786 . . . . 0.0 109.253 -169.182 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' CYS . . . . . 0.493 ' H ' ' C ' ' A' ' 30' ' ' GLY . 68.2 m -149.77 25.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.302 -179.645 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.73 133.04 53.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.591 1.182 . . . . 0.0 108.29 -179.631 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ASP . . . . . 0.498 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.3 t70 -78.47 65.08 3.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.322 -174.931 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 5.8 pt20 31.75 42.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 110.313 178.756 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 154.96 -52.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.304 173.783 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.1 -165.93 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 110.296 -178.177 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.5 m-30 -88.46 167.03 13.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.526 1.141 . . . . 0.0 110.954 172.604 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.7 mtpt -106.76 -175.22 2.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 -173.653 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.1 ttmt -115.77 155.85 27.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 171.552 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 43.7 tttt -51.41 168.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 178.595 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.1 mtt180 73.95 24.99 1.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.237 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -104.59 141.06 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.386 173.438 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 39.8 mm -86.07 120.35 35.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -175.734 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -102.93 -27.75 12.44 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.255 -179.675 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.66 143.64 25.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -176.727 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.5 mm -90.09 158.49 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 178.545 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -78.15 149.32 33.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.306 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.54 -27.09 55.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 174.936 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.48 138.57 2.96 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 176.932 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.8 t70 62.3 22.33 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 0.785 . . . . 0.0 109.263 177.904 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -134.12 157.29 77.97 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 111.049 173.57 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.79 27.4 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.5 1.79 . . . . 0.0 111.035 170.276 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -66.39 148.81 51.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.275 177.872 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -72.94 137.42 45.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 109.311 -177.844 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 61.2 mtm180 -112.99 147.47 37.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 174.903 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.27 -169.22 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.085 . . . . 0.0 108.302 -175.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 74.3 p -100.59 -22.25 15.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 110.434 178.578 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 97.73 -56.52 1.15 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.41 1.069 . . . . 0.0 111.041 -178.69 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 97.4 mt -88.15 39.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 0.769 . . . . 0.0 109.3 -177.538 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -152.21 150.25 29.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.023 174.85 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.512 ' ND2' ' HA3' ' A' ' 30' ' ' GLY . 0.1 OUTLIER -106.4 -5.76 18.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.33 -176.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.13 163.33 27.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 171.586 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -142.74 92.96 6.94 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.277 -173.677 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 128.96 11.91 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.492 1.785 . . . . 0.0 111.018 173.469 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 25.8 mtt-85 -79.37 159.01 27.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -176.219 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.3 t90 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 107.995 174.101 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -102.75 -5.82 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -179.218 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -157.13 174.65 15.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 108.322 -178.749 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.72 81.33 0.23 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.561 1.163 . . . . 0.0 110.923 -177.639 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -159.68 124.08 2.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.772 . . . . 0.0 110.043 175.898 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -43.2 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.613 1.849 . . . . 0.0 110.996 177.727 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 26.5 t -62.99 -28.0 69.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.056 -177.72 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 47.5 t-20 -72.58 115.9 44.22 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.537 1.148 . . . . 0.0 109.248 179.406 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 -12.49 21.67 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.489 1.784 . . . . 0.0 111.002 -178.348 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 21.7 m -79.83 -17.43 53.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 108.337 -178.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.567 ' SG ' ' HB1' ' A' ' 28' ' ' ALA . 64.1 m -121.84 154.5 36.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 108.293 -171.676 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.555 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 53.31 -164.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.319 156.573 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.555 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 63.58 29.21 15.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.375 1.047 . . . . 0.0 109.298 178.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.45 -57.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.0 t -159.03 31.22 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.402 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.19 -1.19 2.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 108.28 174.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.69 166.46 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 -170.211 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 6.4 mt -60.25 162.82 5.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.319 -179.665 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.0 mtt85 -87.59 161.38 45.32 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 173.652 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 118.26 5.19 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.534 1.808 . . . . 0.0 111.021 179.191 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 113.78 -15.29 21.69 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.443 1.089 . . . . 0.0 111.029 -172.648 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.7 124.15 41.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 0.777 . . . . 0.0 109.305 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 38.3 tp60 -91.82 -26.6 18.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -174.929 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 31.9 p -153.72 178.75 9.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.285 -175.758 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB1' ' SG ' ' A' ' 14' ' ' CYS . . . -123.86 -57.67 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.233 -176.001 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -144.44 149.25 35.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.24 173.06 27.19 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.473 1.108 . . . . 0.0 111.028 178.555 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.8 mt -80.46 -30.34 37.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 0.732 . . . . 0.0 109.331 179.143 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 71.5 m -114.66 38.81 3.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 108.285 179.779 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.3 t -141.3 131.13 24.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 108.347 178.861 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -80.72 -177.73 6.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.9 OUTLIER -78.15 52.43 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.182 . . . . 0.0 110.294 -178.347 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.6 m 153.01 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 108.27 164.664 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 74.5 mtp180 -134.46 173.82 11.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.347 -173.757 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -66.83 135.93 54.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.944 178.043 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -90.96 -179.14 5.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.31 175.571 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 60.2 mttp -99.25 160.8 14.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.293 -176.634 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.436 ' O ' ' HB2' ' A' ' 42' ' ' ARG . 9.8 ttmt -60.73 -174.11 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.341 174.189 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.436 ' HB2' ' O ' ' A' ' 41' ' ' LYS . 6.2 mtp180 74.77 39.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 176.242 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -145.31 147.35 32.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 172.869 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 28.8 mm -80.17 116.49 24.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.075 . . . . 0.0 109.318 -172.797 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.67 -31.86 12.49 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.449 1.093 . . . . 0.0 108.259 177.069 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -151.3 124.34 8.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.363 -176.454 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.8 155.53 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 176.893 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -79.19 148.7 32.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.328 -179.517 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -80.97 -19.61 43.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 177.107 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.536 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 146.92 146.06 4.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 177.049 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.482 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.3 t70 69.26 14.66 8.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 0.0 109.238 174.905 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 6.1 m-85 -143.01 154.78 62.18 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 110.999 172.118 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 148.2 35.19 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.555 1.818 . . . . 0.0 111.014 170.434 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.16 156.58 17.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 176.544 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 t70 -101.38 135.7 42.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.278 -179.535 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 63.8 mtm180 -88.55 169.07 12.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.274 178.027 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -77.0 -170.42 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 108.306 -172.83 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' THR . . . . . 0.478 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.1 p -142.37 88.15 2.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 110.384 176.284 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' GLY . . . . . 0.444 ' C ' ' O ' ' A' ' 58' ' ' THR . . . -34.93 -42.65 0.36 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.593 1.183 . . . . 0.0 111.002 -174.748 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 82.3 mt -87.7 33.6 0.71 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 0.775 . . . . 0.0 109.344 -172.713 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 61' ' ' SER . . . . . 0.478 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.2 m -163.79 154.64 15.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.087 . . . . 0.0 110.034 177.183 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.53 -18.63 14.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.041 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.55 169.54 15.26 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 -179.886 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.1 t -138.17 84.71 19.97 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 108.304 -177.108 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 144.52 30.22 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.519 1.799 . . . . 0.0 111.019 173.725 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -78.01 -177.24 4.91 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 110.337 177.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.8 t90 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 107.974 176.678 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 20.47 12.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 178.118 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -135.01 -73.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.334 -179.653 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.55 30.51 32.87 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.558 1.161 . . . . 0.0 110.984 -176.695 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.8 m -150.6 141.35 14.64 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.541 0.789 . . . . 0.0 109.978 -179.277 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -42.79 0.46 Allowed 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.524 1.802 . . . . 0.0 110.944 176.233 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -58.33 -27.2 63.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.948 -176.66 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -53.62 114.18 5.9 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.172 . . . . 0.0 109.373 178.732 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -16.35 20.2 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.502 1.791 . . . . 0.0 110.989 -175.915 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.3 m -77.62 -42.1 36.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -173.088 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 17.1 p -112.58 177.34 4.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.247 179.34 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -129.86 -173.35 3.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -176.49 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.28 -38.22 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.429 1.081 . . . . 0.0 109.31 177.247 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.87 -3.59 58.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.248 -178.36 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.444 ' C ' ' N ' ' A' ' 20' ' ' LYS . 1.7 t -158.84 59.57 0.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.515 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 4.9 t -55.55 -14.67 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 108.286 178.258 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.444 ' N ' ' C ' ' A' ' 18' ' ' THR . 4.1 mptp? -80.46 101.97 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 175.004 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.661 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -62.9 159.77 16.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.059 . . . . 0.0 109.301 -177.421 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.86 172.16 4.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -163.888 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 118.83 5.42 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.471 1.774 . . . . 0.0 111.054 179.103 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 143.05 -40.95 1.2 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.45 1.094 . . . . 0.0 110.997 -167.953 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.65 155.93 16.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 0.0 109.292 168.459 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -87.6 -20.63 26.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.352 178.896 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -164.38 173.12 12.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.551 1.157 . . . . 0.0 108.299 -179.176 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.539 ' HB2' ' HB3' ' A' ' 21' ' ' LEU . . . -100.24 -40.07 7.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 176.18 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 179.91 161.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 172.16 -179.84 43.52 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.467 1.104 . . . . 0.0 110.967 178.576 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 39.5 mt -68.77 -28.68 67.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.765 . . . . 0.0 109.335 177.383 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 77.7 m -120.11 34.72 5.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 108.29 177.252 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 10.8 t -156.06 115.31 3.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 108.312 177.07 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -157.07 53.8 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 18.0 pt20 -171.01 33.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 176.04 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 23.8 m 53.57 28.54 7.95 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 108.236 -170.814 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -170.13 -173.2 1.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.262 179.791 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 46.6 m-85 -75.73 159.82 30.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 110.982 177.63 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -122.73 145.31 48.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 174.343 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.8 ptmm? -67.91 170.14 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -165.179 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.7 tttt -59.21 178.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 179.756 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 25.0 mmm180 64.93 45.24 3.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 176.669 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.58 HG22 ' HB2' ' A' ' 57' ' ' CYS . 13.6 t -144.45 149.07 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.39 167.612 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' ILE . . . . . 0.661 HG21 HD13 ' A' ' 47' ' ' ILE . 23.9 mm -85.58 126.91 40.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 -168.902 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.9 p -99.08 -25.62 14.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.504 1.128 . . . . 0.0 108.368 177.163 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.8 tpt85 -157.43 147.79 20.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.345 178.78 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.661 HD13 HG21 ' A' ' 44' ' ' ILE . 4.3 mm -93.89 159.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.313 177.406 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -91.29 133.74 35.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 176.74 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 32.5 ptt180 -82.04 -17.75 45.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.297 -178.426 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -123.0 -143.51 6.4 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 0.0 111.012 -179.49 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -97.65 40.65 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.786 . . . . 0.0 109.296 -179.385 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -104.33 159.42 29.38 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.498 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 117.57 4.96 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.476 1.777 . . . . 0.0 110.979 177.944 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -52.45 151.67 3.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.368 176.076 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.401 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 15.8 t0 -92.68 135.17 34.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 -175.367 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -100.19 160.45 14.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.242 -179.262 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' CYS . . . . . 0.58 ' HB2' HG22 ' A' ' 43' ' ' THR . 11.9 m -74.76 179.91 4.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 108.343 -179.521 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 49.9 p -115.98 -57.41 2.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.422 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 116.16 -5.43 19.85 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.527 1.142 . . . . 0.0 110.969 -178.063 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -125.94 17.44 7.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 178.634 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -155.4 154.16 31.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.936 179.71 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.32 -10.48 17.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.275 178.614 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -80.49 175.96 10.2 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -176.251 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 38.5 t -138.45 84.9 18.59 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 108.303 -178.492 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.79 . . . . 0.0 111.008 -178.478 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.6 mtt180 -75.57 154.4 36.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.232 177.131 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 67' ' ' TRP . . . . . 0.401 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 175.057 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.3 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -157.55 37.77 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 178.553 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -115.63 -82.85 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 108.268 -179.288 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.53 -40.71 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.453 1.095 . . . . 0.0 111.079 -177.636 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.4 m -146.8 145.59 23.36 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 0.0 110.026 177.892 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.19 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.533 1.807 . . . . 0.0 110.985 178.182 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.4 p -59.47 -28.69 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.046 -174.015 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -57.39 143.28 74.53 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.249 -178.599 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -9.48 20.72 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.988 179.503 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.452 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 47.7 m -76.61 -32.96 58.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 108.296 -179.886 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.0 t -109.16 161.55 15.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 108.308 -175.438 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -101.8 130.41 48.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 173.737 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.89 -19.82 61.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.261 -175.738 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.68 -61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -175.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.0 m -92.6 -13.8 29.12 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 110.393 -172.068 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 13.4 t 69.18 16.81 8.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 108.301 -179.697 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.6 mtpm? -109.58 153.2 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.504 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.0 mt -65.14 161.02 19.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.16 . . . . 0.0 109.322 -176.493 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.6 mtt-85 -82.76 156.95 67.53 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 110.313 167.787 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 116.75 4.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.483 1.781 . . . . 0.0 111.022 -178.097 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.48 -22.51 7.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.577 1.173 . . . . 0.0 110.932 -170.172 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -104.52 133.49 49.3 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 -177.949 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -92.98 -36.89 12.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -176.147 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -166.54 160.11 14.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 108.286 179.262 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.56 -48.46 5.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.256 -171.684 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -162.34 139.9 8.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.318 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.427 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -155.14 18.64 0.54 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.47 1.106 . . . . 0.0 111.024 -177.663 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.2 mt 55.27 12.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.36 -170.468 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' CYS . . . . . 0.427 ' N ' ' C ' ' A' ' 30' ' ' GLY . 54.0 m -150.78 -37.8 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.097 . . . . 0.0 108.31 -173.641 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 11.6 t -80.66 152.95 28.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 108.298 170.466 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -86.17 -175.16 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 176.64 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' GLN . . . . . 0.569 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.7 50.51 0.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.255 -178.922 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.569 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 158.67 -32.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.334 162.222 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 54.2 mtp85 -137.34 170.96 15.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -178.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.39 161.0 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -172.805 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.2 mtpt -99.39 -172.37 2.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 177.369 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 26.3 mmtp -109.71 170.7 7.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 169.439 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.43 ' O ' ' HB2' ' A' ' 42' ' ' ARG . 10.7 ttmt -55.04 174.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.293 176.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.43 ' HB2' ' O ' ' A' ' 41' ' ' LYS . 8.8 mtt-85 74.54 18.87 2.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 110.298 176.604 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -103.49 134.72 46.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 177.16 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 41.6 mm -89.7 116.58 31.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -176.038 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -98.22 -18.95 18.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 108.228 179.067 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -155.68 124.15 5.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.249 177.618 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -79.5 157.96 4.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 178.639 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -75.91 151.65 37.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 178.943 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -26.72 46.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 110.34 175.317 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.457 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.31 139.82 3.17 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 177.083 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 35.4 t70 63.97 19.68 11.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 0.762 . . . . 0.0 109.37 177.22 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.457 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 8.2 m-85 -134.13 157.41 77.67 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.96 172.863 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 145.55 31.48 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.476 1.777 . . . . 0.0 110.961 171.834 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 52.5 m-20 -73.23 154.17 40.34 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 178.127 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.464 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 3.9 t0 -93.39 122.08 35.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -175.924 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -103.02 153.12 20.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 110.33 -178.551 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.44 -170.12 2.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 108.334 -176.146 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' THR . . . . . 0.445 ' HG1' ' HG ' ' A' ' 61' ' ' SER . 3.1 p -99.33 -21.73 15.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.099 . . . . 0.0 110.39 178.6 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 109.94 -49.99 0.81 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.572 1.17 . . . . 0.0 111.005 -179.683 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 45.4 mt -96.74 41.79 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 0.767 . . . . 0.0 109.304 -175.318 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 61' ' ' SER . . . . . 0.445 ' HG ' ' HG1' ' A' ' 58' ' ' THR . 0.9 OUTLIER -134.02 153.29 51.88 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.508 1.13 . . . . 0.0 109.99 -179.371 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.402 ' ND2' ' HA3' ' A' ' 30' ' ' GLY . 12.5 t-20 -117.6 -3.1 11.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 176.28 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.68 164.99 12.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.359 173.189 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.7 t -122.47 90.02 49.48 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.159 . . . . 0.0 108.34 -179.357 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.5 26.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.489 1.784 . . . . 0.0 111.012 -179.75 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 mmt-85 -78.29 161.03 27.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.239 179.612 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 67' ' ' TRP . . . . . 0.464 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 108.069 175.736 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.59 150.67 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 0.763 . . . . 0.0 110.325 175.88 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 -144.18 25.82 1.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 176.69 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 67.2 m -60.8 120.76 10.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.263 175.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 14.8 t70 -164.21 48.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 175.762 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 19.3 t -148.29 153.54 38.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 108.284 -176.457 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.24 34.06 2.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.53 1.144 . . . . 0.0 110.981 178.8 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.5 t -155.77 129.36 4.54 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.732 . . . . 0.0 110.013 178.235 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -43.66 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.455 1.766 . . . . 0.0 111.037 175.833 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 t -63.3 -28.17 69.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.983 -175.411 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -51.64 118.37 11.26 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.746 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -5.73 17.14 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.461 1.769 . . . . 0.0 110.955 179.334 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 71.1 m -78.32 -20.23 51.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 108.283 178.186 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.78 168.49 12.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.327 -171.208 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -124.98 140.77 52.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 174.808 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -101.17 39.22 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.59 1.181 . . . . 0.0 109.312 -177.198 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -109.3 -56.76 2.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.307 -179.708 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 m -122.22 12.49 10.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 110.378 -176.372 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.8 t 57.65 62.32 2.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.285 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 mttt -142.99 170.25 16.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 175.173 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -84.42 168.78 15.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -83.96 165.1 41.06 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.331 175.136 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 118.32 5.22 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.493 1.786 . . . . 0.0 111.004 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 101.08 7.38 50.09 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -170.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.71 128.27 40.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.307 176.895 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.2 tp-100 -98.63 -28.05 13.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 -175.708 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 23.7 p -155.41 174.81 14.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 108.247 -175.128 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.32 -60.06 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -174.792 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.66 157.62 5.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -176.619 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 170.1 -173.27 44.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 179.839 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 32.7 mt -74.59 -26.72 60.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.777 . . . . 0.0 109.283 179.655 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.0 m -123.97 18.26 9.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 108.247 -175.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.2 t -128.35 126.98 41.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.575 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -75.08 -178.51 3.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 175.899 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -79.01 50.95 1.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.088 . . . . 0.0 110.284 -178.296 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.39 -35.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 108.275 169.244 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -128.94 175.75 8.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 -171.041 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -69.39 163.7 24.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 177.405 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -101.65 177.35 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 175.922 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 67.0 mttm -107.53 165.85 11.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.283 178.476 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 52.6 tttt -54.49 164.31 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 178.406 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 27.2 mtt85 73.53 19.63 3.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 176.196 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -93.39 131.12 38.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.414 173.834 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.4 mm -74.78 106.8 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 -178.208 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -99.59 -25.86 14.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 108.325 -175.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 -156.65 156.13 32.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.333 178.282 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.0 mm -96.89 158.96 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 176.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.1 156.84 33.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.144 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mtt85 -91.79 -26.45 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 175.603 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.512 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 153.58 142.81 3.54 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 177.883 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 36.2 t70 66.53 15.95 10.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.295 176.607 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.512 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 7.9 m-85 -137.97 154.68 74.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.143 . . . . 0.0 110.984 173.372 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 158.21 42.11 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.449 1.762 . . . . 0.0 110.973 171.113 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -53.74 150.94 6.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 177.465 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.62 121.43 39.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -175.627 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mtp180 -110.6 153.51 25.07 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 -177.417 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.89 -175.58 5.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 108.307 -176.194 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.8 p -99.25 -29.45 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 178.686 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.8 30.54 10.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 177.004 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -148.52 27.79 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 175.815 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -155.63 162.05 40.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -178.819 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -97.96 -25.76 14.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 177.265 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.14 166.25 23.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -178.602 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -124.24 103.41 32.82 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 108.297 -177.498 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 137.59 22.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.458 1.767 . . . . 0.0 111.047 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.9 mmt180 -74.15 154.14 39.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -174.899 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -70.44 96.37 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 108.02 176.436 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 67.4 m-80 -61.39 105.55 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.325 176.248 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 54.8 t0 -77.87 80.15 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.774 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 31.9 tp . . . . . 0 C--N 1.37 1.467 0 C-N-CA 126.152 1.781 . . . . 0.0 113.099 171.024 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -124.48 164.82 18.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 0.741 . . . . 0.0 110.298 -179.018 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 59.83 -179.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.283 -179.825 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 65.5 m -50.93 124.5 11.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 108.235 177.531 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -124.8 27.57 6.76 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 176.091 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -157.08 164.03 38.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 108.292 -177.429 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.42 36.07 1.2 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.04 178.355 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 73.4 m -140.4 112.24 7.17 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.586 0.815 . . . . 0.0 109.994 178.479 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -41.42 0.67 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.523 1.802 . . . . 0.0 111.025 179.915 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 52.2 p -59.95 -28.18 67.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.017 -179.577 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 24.1 t-20 -70.44 115.24 32.98 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -9.26 20.65 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.539 1.81 . . . . 0.0 111.003 -176.298 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.423 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 99.0 m -80.86 -10.27 59.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 -174.675 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.3 p -153.61 170.85 19.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.544 1.153 . . . . 0.0 108.319 -175.646 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 t0 58.2 -162.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 170.847 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . 61.78 28.83 17.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 -178.755 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.85 -59.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.103 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.9 t -155.35 29.47 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.118 . . . . 0.0 110.415 -171.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 19' ' ' CYS . 42.0 t 56.92 27.83 13.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 108.304 171.637 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.5 tttm -138.06 157.4 46.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.314 -174.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 66.7 mt -50.36 157.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.456 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.08 164.32 39.3 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 172.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.13 5.53 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.474 1.776 . . . . 0.0 110.996 179.246 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.01 0.71 56.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.927 -173.294 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -116.45 116.6 27.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.275 178.616 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.53 -19.41 21.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 110.36 -174.106 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 16.4 p -158.09 160.04 36.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 108.234 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -132.02 15.55 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -176.844 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 31.7 t70 -173.49 151.34 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -178.511 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.74 142.82 5.06 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.415 1.072 . . . . 0.0 111.015 176.617 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.4 mt -66.02 -29.61 70.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 0.727 . . . . 0.0 109.35 176.904 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.1 m -100.44 32.71 2.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 108.298 177.73 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 30.5 t -136.24 126.84 27.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.297 179.18 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.5 t70 -70.42 -178.07 1.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 172.128 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.603 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.24 53.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.646 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.74 -32.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 108.326 168.803 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.485 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.9 mtm105 -126.9 176.94 6.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -174.327 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -68.67 169.74 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 179.89 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.7 mmtp -92.73 178.34 5.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 177.342 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 19.6 tptm -107.93 142.99 37.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 174.341 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.572 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 18.2 ttmm -45.34 143.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.615 1.197 . . . . 0.0 109.278 178.147 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.572 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 50.4 ttt180 92.34 -2.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.291 174.385 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -67.11 143.12 56.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.39 1.056 . . . . 0.0 110.417 170.469 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.2 mm -82.82 118.79 31.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.205 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -99.43 -31.76 11.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 108.302 -179.708 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.94 159.84 24.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 1.168 . . . . 0.0 110.304 179.26 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.1 mm -96.01 157.42 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 178.11 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -83.69 139.17 32.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.488 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.62 74.03 1.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.339 177.426 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 157.26 -140.25 6.99 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -176.693 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.52 20.93 18.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 0.752 . . . . 0.0 109.312 -179.411 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -95.06 161.56 27.85 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.946 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 144.92 30.75 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.454 1.765 . . . . 0.0 111.044 175.69 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.8 p30 -56.82 157.66 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.132 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -93.47 133.33 36.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -177.447 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.07 162.96 13.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.314 -176.432 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 64.9 m -85.87 164.79 17.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 108.275 -179.524 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.7 p -97.17 -23.92 15.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.468 1.105 . . . . 0.0 110.428 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.89 15.24 81.0 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.54 1.15 . . . . 0.0 111.002 -176.07 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 74.1 mt -135.57 20.68 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 0.798 . . . . 0.0 109.324 -179.492 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -158.2 164.57 36.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 178.629 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -18.82 14.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 178.219 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.13 170.11 17.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.351 -175.531 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.9 t -134.49 90.13 24.99 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 108.28 -177.576 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 136.74 20.87 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.536 1.808 . . . . 0.0 111.023 178.927 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 -73.33 154.4 40.12 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.499 1.125 . . . . 0.0 110.269 -179.572 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.52 92.67 1.92 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.012 -179.201 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.8 t-20 -161.8 108.27 1.34 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 178.741 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 24.3 t0 -91.38 60.51 4.16 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 177.744 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 30.3 tp . . . . . 0 C--N 1.37 1.469 0 CA-C-O 123.894 1.806 . . . . 0.0 111.921 -172.469 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 52.6 mp0 -90.8 148.06 22.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 0.0 110.259 -179.498 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 54.66 70.36 0.63 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.676 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 60.5 m -79.36 148.42 32.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 108.243 175.204 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -152.0 56.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 178.475 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.6 m -106.64 143.61 34.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.155 . . . . 0.0 108.245 -174.096 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -100.35 -24.38 9.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.019 171.579 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.2 m -160.41 152.9 17.4 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.518 0.775 . . . . 0.0 109.964 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -41.45 0.66 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.772 . . . . 0.0 111.012 177.364 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.5 p -61.31 -25.17 66.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -178.208 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 -51.39 125.44 26.42 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.214 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 -11.41 21.37 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 0.0 110.934 -179.362 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -76.69 -60.48 2.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -178.373 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.5 151.77 25.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 108.213 176.793 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.479 ' HB3' HG22 ' A' ' 18' ' ' THR . 0.3 OUTLIER -120.26 158.04 27.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 178.837 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.29 -25.39 23.95 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -177.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.14 -1.04 51.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 176.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.528 ' O ' ' N ' ' A' ' 20' ' ' LYS . 2.0 t -166.5 64.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 110.409 -179.608 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.482 ' C ' ' O ' ' A' ' 18' ' ' THR . 24.3 p -35.85 -32.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 108.23 179.835 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 18' ' ' THR . 4.6 ttpt -77.2 114.14 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 178.618 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.1 mp -58.12 161.85 3.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 -161.478 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -83.32 164.0 47.61 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 177.694 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 116.98 4.76 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.408 1.741 . . . . 0.0 110.998 174.541 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.56 -13.65 9.36 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -165.212 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -137.51 109.65 7.27 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 0.757 . . . . 0.0 109.244 175.131 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.07 0.88 35.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.086 . . . . 0.0 110.307 -171.226 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -158.4 171.62 19.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 108.269 -175.533 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -103.45 -40.63 6.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 177.724 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.5 t0 -173.81 156.35 2.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.285 -178.167 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 166.53 153.89 8.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.54 1.15 . . . . 0.0 110.911 178.773 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -65.58 -29.15 69.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.535 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 88.2 m -107.04 34.61 3.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 108.296 179.069 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.489 ' HB2' ' ND2' ' A' ' 62' ' ' ASN . 42.9 t -142.68 126.26 16.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.262 178.547 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.5 ' O ' ' C ' ' A' ' 35' ' ' GLN . 54.8 t0 -75.2 66.44 1.7 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 177.079 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.5 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.7 pt20 31.68 48.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.288 177.74 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 0.9 OUTLIER 165.28 -51.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 108.296 164.518 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 34' ' ' ASP . 88.8 mtm180 -116.03 170.04 8.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 23.7 m-85 -60.97 173.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 111.096 175.903 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.486 ' CD ' HG21 ' A' ' 43' ' ' THR . 16.8 ptpt -137.93 166.01 25.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.418 1.074 . . . . 0.0 109.261 171.824 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.84 171.82 10.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.532 1.145 . . . . 0.0 109.348 -166.054 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.6 ttmt -58.47 177.73 0.13 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.435 1.084 . . . . 0.0 109.276 175.694 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 76.4 mtp180 61.52 42.21 11.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 177.392 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.486 HG21 ' CD ' ' A' ' 39' ' ' LYS . 2.6 t -139.74 135.63 33.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.606 1.191 . . . . 0.0 110.398 174.126 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.5 mm -79.09 120.7 30.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -170.507 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.22 -28.83 12.44 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 108.264 175.338 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.84 128.79 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.333 179.19 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.39 156.54 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 177.016 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.37 150.19 27.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.852 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 1.9 ptt180 -103.68 24.64 10.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.325 -179.07 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -171.71 -142.27 3.65 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -97.24 40.7 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 0.771 . . . . 0.0 109.334 -179.283 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.531 ' CG ' ' HB3' ' A' ' 70' ' ' LEU . 5.2 m-85 -110.01 159.92 30.07 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 179.61 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 128.61 11.67 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.437 1.756 . . . . 0.0 111.046 178.855 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 36.1 m-20 -64.09 155.27 31.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -92.82 133.84 35.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -178.388 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 mtm180 -108.68 159.83 16.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 110.241 178.587 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' CYS . . . . . 0.431 ' HB2' HG22 ' A' ' 43' ' ' THR . 74.3 m -72.33 177.33 4.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 108.328 -179.434 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 34.3 p -99.81 -66.94 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.076 . . . . 0.0 110.406 -178.401 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 164.69 -40.82 0.3 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 -178.243 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 48.5 mt -130.0 57.69 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 0.771 . . . . 0.0 109.31 -178.735 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -150.96 148.64 28.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.943 177.172 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.489 ' ND2' ' HB2' ' A' ' 33' ' ' CYS . 0.7 OUTLIER -101.67 -25.23 13.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.611 1.194 . . . . 0.0 109.359 -179.137 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.62 171.95 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 -174.179 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.6 t -137.57 88.19 16.82 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.606 1.191 . . . . 0.0 108.322 -177.144 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 143.22 28.77 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.504 1.792 . . . . 0.0 111.01 177.432 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 -74.97 161.94 29.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.293 177.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -79.41 96.45 6.04 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 107.984 177.732 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.5 t-20 -50.89 144.06 9.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 109.346 178.501 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 21.2 t70 51.1 83.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -177.907 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.531 ' HB3' ' CG ' ' A' ' 52' ' ' PHE . 81.1 mt . . . . . 0 C--N 1.366 1.317 0 CA-C-O 124.382 2.039 . . . . 0.0 109.994 171.745 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.944 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -162.94 148.21 11.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 0.0 110.316 179.848 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 44.8 42.37 5.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.571 1.169 . . . . 0.0 110.378 177.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 25.9 m -59.11 123.85 18.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 108.341 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.438 ' HB3' HD21 ' A' ' 21' ' ' LEU . 8.4 t70 -145.04 27.37 1.29 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 169.392 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.8 t -88.97 126.08 35.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 108.336 -175.758 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.41 -39.78 5.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.033 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.2 m -142.89 152.51 59.07 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 110.036 -178.832 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -41.35 0.69 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.482 1.78 . . . . 0.0 110.989 -178.796 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 48.0 t -59.18 -26.88 65.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 32.3 t-20 -56.84 116.22 12.59 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.335 179.18 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -0.56 10.13 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.497 1.788 . . . . 0.0 110.962 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 27' ' ' CYS . 13.3 t -76.62 -22.87 53.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 177.527 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 43.9 m -89.87 160.71 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.123 . . . . 0.0 108.317 177.032 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 16' ' ' ALA . 13.0 t70 -102.16 15.72 28.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.799 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.597 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 24.98 71.01 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 178.502 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.24 -63.4 0.08 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.429 1.081 . . . . 0.0 109.263 -178.883 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 t -125.6 27.11 6.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.386 -176.199 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.404 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 37.6 t 67.44 11.56 8.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 170.914 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -113.33 161.78 16.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -175.023 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.597 HD22 ' H ' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -75.7 -177.59 3.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -174.12 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.06 166.07 47.46 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 175.525 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.26 5.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.548 1.815 . . . . 0.0 111.0 174.64 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 103.15 -12.1 55.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 -170.15 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -112.63 154.66 25.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.357 177.846 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -146.33 23.37 1.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.316 -175.537 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.412 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.5 OUTLIER -163.53 161.25 23.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 175.636 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.96 -34.46 5.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.566 1.166 . . . . 0.0 109.271 166.7 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 19.5 p-10 -177.36 151.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -177.513 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 161.9 165.24 18.44 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.544 1.153 . . . . 0.0 110.945 179.288 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.3 mt -71.64 -27.55 63.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 0.723 . . . . 0.0 109.306 179.179 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 96.6 m -109.46 39.57 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.556 1.16 . . . . 0.0 108.259 177.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -140.18 135.53 32.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.247 179.317 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 1.0 OUTLIER -147.23 159.77 43.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 176.206 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.477 ' C ' ' O ' ' A' ' 34' ' ' ASP . 3.3 pt20 31.03 57.81 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.317 -177.411 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 m 48.13 46.08 19.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.11 . . . . 0.0 108.26 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.401 ' N ' ' O ' ' A' ' 34' ' ' ASP . 4.5 mtp180 -165.72 -170.45 1.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.36 177.651 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -80.44 169.78 17.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 111.041 174.733 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.523 ' CD ' HG21 ' A' ' 43' ' ' THR . 8.2 ptpt -130.57 158.0 41.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 168.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 tptm -82.32 163.62 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 109.3 -166.325 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -53.49 167.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 173.17 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 9.6 ttm180 77.03 20.19 1.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 110.273 179.539 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.523 HG21 ' CD ' ' A' ' 39' ' ' LYS . 2.9 t -118.59 139.57 51.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.399 173.413 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.3 mm -79.7 119.27 28.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.281 -172.507 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -101.52 -31.11 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 108.266 176.194 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 16.4 tpp180 -152.95 130.97 11.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -178.554 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -78.52 157.93 4.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.282 176.556 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.05 144.0 41.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 26.1 tpt180 -73.01 -28.75 62.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 110.305 176.356 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 151.38 139.69 3.03 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 176.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.4 t70 63.42 20.83 12.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 0.0 109.328 177.138 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.0 m-85 -134.75 155.6 79.28 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 173.156 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 139.4 24.37 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.462 1.77 . . . . 0.0 110.976 170.511 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -59.48 152.72 21.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 177.31 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -98.95 135.22 40.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -177.131 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.0 mtm180 -108.67 163.75 12.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' CYS . . . . . 0.453 ' HB2' HG22 ' A' ' 43' ' ' THR . 84.7 m -71.44 175.97 5.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 108.288 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 60.6 p -95.68 -50.77 4.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.41 -179.2 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 134.61 -20.82 3.86 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.567 1.167 . . . . 0.0 111.06 179.43 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -142.22 39.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.329 -177.449 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.63 151.33 37.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.002 177.051 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.97 -14.07 16.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -178.602 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.2 168.55 18.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.635 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 11.8 t -143.54 80.65 12.83 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 108.266 -176.554 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 152.34 40.7 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.528 1.804 . . . . 0.0 111.009 174.351 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.55 -177.67 4.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.3 176.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -94.42 99.31 11.53 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 177.202 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 55.3 m-80 -63.07 103.08 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 178.185 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -101.63 26.43 7.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 178.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.365 1.271 0 CA-C-O 124.031 1.872 . . . . 0.0 111.524 -176.186 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -154.02 138.59 16.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 0.749 . . . . 0.0 110.241 179.458 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 62.4 -179.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 -179.001 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 92.7 m 66.74 120.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 108.296 179.285 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.417 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 3.8 m-20 -121.21 18.85 11.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 172.2 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 35.1 m -81.73 142.86 32.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 108.328 -178.926 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -121.18 13.23 9.63 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.512 1.132 . . . . 0.0 111.014 -179.457 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -163.26 160.09 18.32 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 0.763 . . . . 0.0 109.98 -179.703 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -41.07 0.71 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.031 177.14 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 23.2 t -96.57 40.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.983 -179.906 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.35 124.89 73.46 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 176.39 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 -24.13 13.0 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.504 1.792 . . . . 0.0 111.002 179.346 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.9 t -82.73 -61.43 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 108.303 -175.72 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.9 p -91.53 155.32 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 108.225 -175.778 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -90.2 152.53 21.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.22 177.313 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.07 61.71 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -178.267 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.95 -57.69 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.087 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 8.5 m -83.28 -24.97 32.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 19.0 t 75.96 -0.6 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 108.254 175.276 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.8 mtpt -118.5 114.44 22.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -173.809 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.782 ' HB3' ' HB2' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.21 147.32 5.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 175.569 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -88.8 162.73 37.68 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.255 -169.599 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 117.36 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.538 1.81 . . . . 0.0 110.928 177.406 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 149.27 -41.45 0.84 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -166.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -96.31 172.87 7.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 109.29 167.569 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -88.42 -31.07 19.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.596 1.185 . . . . 0.0 110.37 178.799 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.413 ' SG ' ' O ' ' A' ' 37' ' ' ARG . 20.7 p -170.8 -178.07 2.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 108.224 -177.111 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.782 ' HB2' ' HB3' ' A' ' 21' ' ' LEU . . . -113.44 -60.92 1.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 178.202 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.3 t70 -160.26 151.1 18.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 177.5 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.467 ' C ' ' H ' ' A' ' 32' ' ' CYS . . . -157.16 16.9 0.37 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.532 1.145 . . . . 0.0 111.059 -177.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.6 mt 59.08 6.4 0.67 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 0.781 . . . . 0.0 109.265 -164.254 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' CYS . . . . . 0.467 ' H ' ' C ' ' A' ' 30' ' ' GLY . 84.2 m -151.25 25.93 0.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 108.339 -177.342 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.471 ' HB2' ' ND2' ' A' ' 62' ' ' ASN . 3.5 t -137.11 133.04 34.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.335 -174.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.446 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.4 t70 -67.06 179.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.238 175.874 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -79.77 17.76 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.59 1.181 . . . . 0.0 110.258 -177.074 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER 171.73 40.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 108.32 165.368 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 34' ' ' ASP . 1.4 mmm180 -176.71 -174.64 0.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.258 -178.083 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' PHE . . . . . 0.584 ' HE1' HD21 ' A' ' 62' ' ' ASN . 3.1 m-85 -91.23 150.26 21.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 178.033 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -81.29 -176.23 5.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 179.077 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 71.2 mmtt -112.3 170.78 7.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.368 171.74 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 22.3 ttpt -61.69 168.08 3.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 178.401 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 83.3 mtt-85 71.93 23.03 3.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 110.306 176.196 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -102.7 135.72 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.422 175.931 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 7.1 mm -81.63 114.1 22.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -175.702 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -102.02 -28.04 12.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 108.287 -178.705 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.72 137.72 26.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -176.047 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.7 mm -88.12 158.61 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.411 1.069 . . . . 0.0 109.335 174.502 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -77.12 150.11 35.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 179.301 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -109.48 16.29 22.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.297 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -162.23 -141.06 3.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 179.389 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -96.12 41.13 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 0.779 . . . . 0.0 109.356 179.758 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -113.56 161.64 26.39 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.567 1.167 . . . . 0.0 111.029 179.746 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.28 26.49 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.578 1.83 . . . . 0.0 111.026 174.164 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 -64.04 158.05 23.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.26 -179.298 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -90.74 136.99 32.71 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.571 1.17 . . . . 0.0 109.285 -176.508 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -109.3 151.21 26.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.32 174.594 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -89.6 -169.05 2.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.075 . . . . 0.0 108.352 -171.035 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.5 p -99.61 -38.01 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.394 176.145 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 115.52 -53.86 0.6 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.145 . . . . 0.0 111.011 177.73 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.755 HD22 ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -80.64 1.84 28.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 109.33 -174.582 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -112.51 154.81 25.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.005 -178.773 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.584 HD21 ' HE1' ' A' ' 38' ' ' PHE . 1.0 OUTLIER -104.99 -3.49 23.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.363 177.465 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.24 163.79 19.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 179.478 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.4 t -139.2 92.44 10.7 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.415 1.072 . . . . 0.0 108.306 -175.387 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 133.32 16.31 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.52 1.8 . . . . 0.0 111.026 175.381 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.8 mtt85 -78.12 159.74 28.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.33 179.723 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.0 t90 -74.57 96.69 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.11 . . . . 0.0 108.038 177.6 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -137.08 127.57 26.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.239 175.026 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 12.7 t0 -65.97 139.75 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.567 1.167 . . . . 0.0 109.307 179.403 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.8 tt . . . . . 0 C--N 1.367 1.328 0 CA-C-O 124.537 2.113 . . . . 0.0 110.626 -176.327 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 49.9 tt0 -68.04 132.7 47.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 0.0 110.248 -179.484 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -141.27 178.21 7.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.299 -179.829 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 4.1 m -60.39 117.46 5.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 108.328 176.509 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -113.91 17.38 17.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.597 1.186 . . . . 0.0 109.296 179.312 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' CYS . . . . . 0.429 ' HB3' ' HB3' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.45 176.18 10.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -175.211 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.67 57.04 0.33 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.973 178.835 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.7 m -134.63 121.83 15.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.523 0.778 . . . . 0.0 110.038 175.775 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -42.12 0.55 Allowed 'Trans proline' 0 C--N 1.361 1.232 0 O-C-N 124.464 1.77 . . . . 0.0 110.938 179.218 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 25.2 t -61.36 -27.47 68.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.044 -177.719 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -68.94 117.2 49.21 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 0.0 109.277 -177.476 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -7.45 19.15 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 175.744 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 64.4 m -81.1 -25.71 36.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 108.361 -173.739 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.632 ' HB2' ' HB2' ' A' ' 28' ' ' ALA . 41.2 t -141.26 155.55 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 108.314 -166.099 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.549 ' O ' ' HB3' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 59.11 -173.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 167.915 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.549 ' HB3' ' O ' ' A' ' 15' ' ' ASP . . . 72.78 24.87 2.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -176.894 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.64 -58.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.249 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.496 ' C ' ' H ' ' A' ' 20' ' ' LYS . 10.1 t -160.66 31.61 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.286 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.77 -40.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 108.277 177.84 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.496 ' H ' ' C ' ' A' ' 18' ' ' THR . 70.5 mttt -79.76 -177.28 5.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.026 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.489 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -78.92 148.55 32.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 109.332 -175.634 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 22.7 ptt85 -81.12 159.96 66.85 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.332 171.251 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 118.04 5.13 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.526 1.803 . . . . 0.0 111.04 -172.251 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 116.18 -1.81 20.85 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -170.889 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -136.66 131.14 33.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.542 0.789 . . . . 0.0 109.273 176.446 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -97.47 -18.82 18.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.267 -176.429 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.1 p -159.95 -179.91 8.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 108.318 -175.439 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.632 ' HB2' ' HB2' ' A' ' 14' ' ' CYS . . . -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.022 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -133.42 143.89 49.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -177.905 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 171.13 161.55 21.97 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.494 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.3 mt -81.91 -29.41 32.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 0.788 . . . . 0.0 109.268 179.068 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.0 m -109.57 23.12 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 108.354 -176.204 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -138.31 150.32 46.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -176.116 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -86.53 -179.77 6.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 172.902 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.54 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 4.2 pm0 -82.54 45.97 1.02 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 -176.684 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.46 ' HB2' ' O ' ' A' ' 35' ' ' GLN . 0.0 OUTLIER 171.8 -39.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 168.132 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 53.7 mtp180 -134.63 172.41 12.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -174.718 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -65.56 167.31 9.12 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 1.142 . . . . 0.0 110.961 -179.562 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -121.66 -176.92 3.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 175.394 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -103.98 172.25 6.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 -178.601 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.496 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 1.8 ttmm -56.86 169.17 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.338 178.909 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.496 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.9 ttt180 87.55 35.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 110.365 172.469 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -133.79 136.83 44.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.435 1.085 . . . . 0.0 110.42 174.276 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.7 mm -80.69 119.84 31.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.46 -26.89 15.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 108.354 177.061 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -155.92 128.62 7.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.245 178.141 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -83.82 154.66 3.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.525 1.141 . . . . 0.0 109.246 -178.113 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.3 132.13 46.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.59 1.181 . . . . 0.0 109.297 178.891 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.6 84.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 110.275 -179.067 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 150.15 -142.08 9.36 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.423 1.077 . . . . 0.0 111.009 -176.885 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.0 t70 -104.48 43.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 0.797 . . . . 0.0 109.253 -179.326 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -123.49 156.33 64.34 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.983 177.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 142.25 27.66 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.449 1.763 . . . . 0.0 111.033 177.055 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -73.04 153.37 40.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 177.72 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.406 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 13.0 t0 -92.38 127.59 37.92 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 -174.199 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -104.18 151.03 23.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.271 179.629 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 38.8 m -73.46 171.39 13.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.351 -177.88 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.6 t -103.88 -23.63 13.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.415 176.697 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.44 -60.88 0.33 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.596 1.185 . . . . 0.0 110.975 173.081 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.705 HD22 ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -78.32 -1.67 34.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.753 . . . . 0.0 109.298 -167.89 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 2.2 m -116.75 155.39 28.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -101.27 -26.66 13.56 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -175.674 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.41 170.49 14.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -176.703 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.2 t -126.15 84.29 61.9 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.315 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.57 40.14 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.43 1.753 . . . . 0.0 111.007 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 26.2 mtt180 -73.3 157.14 37.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 110.299 179.132 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.406 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -74.58 96.26 2.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 176.02 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -51.74 124.27 12.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 175.89 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.1 t0 -79.91 76.62 6.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.106 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 32.9 tp . . . . . 0 C--N 1.37 1.462 0 C-N-CA 126.275 1.83 . . . . 0.0 113.052 171.561 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -64.17 99.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 0.759 . . . . 0.0 110.328 -179.818 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 56.9 30.99 18.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 110.354 -178.252 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.6 m -139.45 156.03 47.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 108.296 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.7 m-20 -150.66 35.06 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.3 -179.569 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 43.3 t -114.62 -75.12 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 108.302 -171.28 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 133.05 -36.1 2.2 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 0.0 110.996 -176.289 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.01 157.75 13.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 0.0 110.05 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -41.84 0.59 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.524 1.802 . . . . 0.0 111.004 -177.422 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 29.5 t -52.51 -28.49 20.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.024 -174.908 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.2 m120 -51.24 121.57 16.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.86 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -5.08 16.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.476 1.777 . . . . 0.0 111.043 176.085 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -74.33 -60.95 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 108.342 -179.732 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.2 p -84.58 175.73 9.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.325 179.032 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -102.02 154.61 18.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.346 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -76.34 -33.5 58.97 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.068 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.432 ' C ' ' OG1' ' A' ' 18' ' ' THR . . . -95.23 10.16 37.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 178.917 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.472 ' C ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -157.1 60.5 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 110.393 -177.574 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 30.0 p -42.85 -26.99 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 108.281 175.906 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' C ' ' A' ' 18' ' ' THR . 49.7 tttm -82.23 117.89 22.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 172.075 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -62.15 164.94 6.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 -165.75 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 38.8 mtm-85 -83.65 165.7 38.4 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 173.743 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.19 5.53 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.454 1.765 . . . . 0.0 110.904 -178.613 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.65 -36.92 2.01 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -169.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.21 142.21 40.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 0.783 . . . . 0.0 109.218 175.202 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.67 -28.4 12.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 110.248 -172.557 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.415 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -157.15 166.87 32.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 108.287 -174.686 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.415 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -108.36 -43.26 4.38 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 178.374 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 44.6 t0 -139.65 147.63 41.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -170.38 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.41 144.55 3.94 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.167 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -63.38 -27.98 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.262 178.493 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.6 m -109.78 40.87 1.81 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 108.264 -176.764 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.5 t -139.86 107.14 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.416 1.072 . . . . 0.0 108.319 -178.728 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 37' ' ' ARG . 4.5 t0 -107.76 139.94 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.242 -177.724 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 45.08 47.19 9.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.147 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 70.54 13.85 7.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 0.0 108.34 167.685 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 34' ' ' ASP . 13.0 mtp180 -143.39 172.84 12.22 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.373 -178.821 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.1 m-85 -71.93 157.68 37.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.357 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.0 pttt -130.53 144.82 51.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 171.72 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.01 178.43 2.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -165.869 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -56.07 177.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 -178.693 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 61.9 mtt85 67.61 36.12 3.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.499 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -119.8 134.91 55.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 174.589 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.0 mm -83.21 116.05 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -174.668 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -99.61 -23.85 14.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 108.267 177.651 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.2 tpm_? -157.98 127.72 5.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.278 178.491 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -83.16 155.45 3.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 176.441 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.72 140.95 35.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -177.925 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 57.8 mmt-85 -109.36 63.1 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 176.096 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.61 -143.91 9.29 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -179.339 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -101.81 43.02 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 0.722 . . . . 0.0 109.258 -178.917 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -118.66 160.35 40.57 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 179.461 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 134.64 17.98 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.542 1.812 . . . . 0.0 111.042 177.436 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 15.1 p30 -59.71 156.36 14.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.309 177.481 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.526 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 0.9 OUTLIER -97.89 130.9 44.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.589 1.181 . . . . 0.0 109.357 -174.57 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 10.0 mtm180 -110.18 152.59 25.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.455 1.097 . . . . 0.0 110.323 175.754 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.69 -159.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 108.265 -174.501 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.2 p -115.85 -55.95 2.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 110.377 -178.716 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.8 -24.33 3.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.127 . . . . 0.0 110.955 177.573 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.648 HD13 ' H ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -112.6 26.61 10.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -175.902 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -151.01 152.31 33.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.995 176.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.05 -17.44 16.71 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.536 1.148 . . . . 0.0 109.25 -177.456 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.39 177.33 8.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -175.6 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.5 t -126.93 88.29 54.75 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 108.352 -178.108 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 156.31 42.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.525 1.803 . . . . 0.0 110.958 179.674 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 23.8 mtt-85 -71.91 153.31 41.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.311 -179.406 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.526 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -79.96 98.05 7.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 108.04 178.395 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 27.9 m120 -56.58 149.46 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 174.173 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.35 112.28 4.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 109.35 -179.827 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.367 1.364 0 CA-C-O 124.078 1.894 . . . . 0.0 110.942 172.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 41.5 tt0 -78.16 141.54 38.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 0.759 . . . . 0.0 110.295 178.817 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -159.11 68.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 178.821 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 58.3 m -58.06 122.27 12.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 108.32 -179.649 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -148.34 28.26 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 109.259 173.59 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 50.8 t -90.96 144.99 25.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.266 -174.824 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.67 -35.63 4.0 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -162.94 158.36 18.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.405 0.709 . . . . 0.0 110.01 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -40.88 0.79 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.502 1.79 . . . . 0.0 111.07 -178.431 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -51.96 -30.74 26.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.053 -177.101 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -60.96 130.04 90.83 Favored Pre-proline 0 C--N 1.323 -0.549 0 O-C-N 124.529 1.143 . . . . 0.0 109.254 179.681 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.98 -5.29 16.61 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.439 1.758 . . . . 0.0 110.946 176.502 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 60.8 m -75.1 -32.62 61.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 108.241 179.746 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 61.5 m -89.69 160.97 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 108.266 179.371 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.566 ' O ' ' C ' ' A' ' 16' ' ' ALA . 11.4 t70 -103.62 15.12 29.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 176.688 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.566 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 27.37 69.01 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.073 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.42 -70.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 1.9 p -99.63 15.88 25.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.413 1.07 . . . . 0.0 110.378 -171.005 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 53.7 t 66.66 8.97 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 108.276 177.287 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 25.7 ttpt -119.76 155.42 32.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.136 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -70.64 169.06 15.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -172.357 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 46.5 mtp85 -83.62 165.18 41.36 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 174.203 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.7 5.01 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.522 1.801 . . . . 0.0 110.986 174.488 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 102.67 18.44 16.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -168.461 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.46 125.17 9.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 109.307 174.494 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -23.4 16.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 -175.672 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -150.52 174.84 12.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 108.282 -177.625 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -93.7 -57.18 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -178.277 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -168.56 163.77 12.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -177.506 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.85 170.53 24.55 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -179.153 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.9 mt -67.29 -26.67 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 178.05 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.6 m -120.67 36.9 4.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 108.257 -178.773 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.4 t -139.01 126.99 22.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 108.278 175.551 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.481 ' O ' ' C ' ' A' ' 35' ' ' GLN . 17.6 t70 -80.1 60.3 3.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -176.795 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.542 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 3.2 pt20 32.51 42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.243 179.823 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 159.3 -53.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 108.274 170.458 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -99.95 -176.56 3.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.337 -179.079 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -95.01 160.94 14.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 111.024 174.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -103.38 -174.88 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.437 1.086 . . . . 0.0 109.312 -176.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.02 162.88 18.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.356 178.077 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.415 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 3.8 ttpm? -55.54 164.72 0.97 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.238 -176.713 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.415 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 23.0 ttt85 80.63 16.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.108 . . . . 0.0 110.368 175.279 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -99.24 133.85 42.94 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.601 1.188 . . . . 0.0 110.436 174.654 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 44.2 mm -77.3 118.13 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.274 -174.707 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.39 -30.48 11.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 108.405 -175.835 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -145.86 147.4 31.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.2 mm -93.91 157.74 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 -179.502 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -118.6 160.69 21.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 178.369 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 23.0 ptt-85 -79.39 128.28 33.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.097 . . . . 0.0 110.282 179.72 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 86.39 -147.38 21.45 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.479 1.112 . . . . 0.0 110.954 175.03 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.7 t70 -94.92 38.29 1.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.514 0.773 . . . . 0.0 109.27 179.258 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -74.58 161.55 77.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.746 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 97.0 1.04 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.547 1.814 . . . . 0.0 111.051 169.292 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.6 m-20 -53.19 154.05 3.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -177.278 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -73.86 147.09 43.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -175.094 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -131.93 149.11 52.53 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -82.46 -171.19 3.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 108.272 -171.547 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.4 p -102.39 -28.93 11.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.372 -179.674 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.5 -41.1 2.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 -179.684 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.715 HD13 ' H ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -100.04 40.43 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.301 -176.678 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.2 m -152.56 154.58 35.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 178.865 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.63 -22.91 14.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 176.17 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.65 166.84 21.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 179.503 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -138.6 96.18 9.71 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 108.283 -175.041 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.53 19.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 176.694 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 47.0 mtt180 -73.31 164.21 27.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.079 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -73.89 88.85 1.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 176.568 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.417 ' CG ' ' H ' ' A' ' 69' ' ' ASP . 36.4 t30 41.39 -148.73 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.559 1.162 . . . . 0.0 109.314 -177.053 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.417 ' H ' ' CG ' ' A' ' 68' ' ' ASN . 2.2 m-20 -108.68 129.88 55.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.078 . . . . 0.0 109.282 179.673 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.428 HD13 ' HA ' ' A' ' 70' ' ' LEU . 4.1 mm? . . . . . 0 C--N 1.369 1.455 0 CA-C-O 124.78 2.229 . . . . 0.0 109.896 -153.309 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.043 0 N-CA-C 110.93 -0.868 . . . . 0.0 110.93 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -154.9 159.42 40.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 0.762 . . . . 0.0 110.346 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 51.6 mt-10 -80.71 143.98 32.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.271 -178.343 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 18.7 m -141.42 124.28 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 108.27 178.746 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -104.81 -1.84 25.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.349 172.549 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.65 167.3 14.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 -175.314 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -140.25 25.58 2.62 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.631 1.207 . . . . 0.0 110.995 175.93 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.5 m -150.15 137.02 11.18 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 -179.293 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.21 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.025 176.273 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 61.3 p -55.63 -28.91 57.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -176.027 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 57.7 t-20 -53.28 114.49 6.13 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.172 . . . . 0.0 109.288 177.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -10.03 20.97 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.414 1.744 . . . . 0.0 111.011 -177.611 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.442 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 55.9 m -78.78 -31.15 45.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 108.292 174.654 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.2 t -93.39 164.2 13.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.398 1.061 . . . . 0.0 108.271 -174.831 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -132.54 159.21 40.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 174.319 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -106.23 36.79 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.391 -174.635 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -101.82 -58.38 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 179.865 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 15.1 t -128.12 13.4 6.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 110.411 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.8 t 76.31 -1.45 2.91 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 108.332 170.008 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 ttpt -112.36 122.06 46.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.336 -174.528 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.518 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -46.53 151.59 0.54 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.779 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.4 mtp85 -90.57 167.94 15.31 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 110.359 -164.685 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 121.32 6.48 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.506 1.793 . . . . 0.0 110.992 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.79 -41.71 1.42 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.497 1.123 . . . . 0.0 110.992 -165.62 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -101.78 143.39 31.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.277 166.15 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -82.87 -22.4 34.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.326 -174.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -160.46 173.12 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.361 178.5 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -75.15 -53.23 9.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 178.634 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -177.42 167.81 2.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -177.592 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 160.4 167.54 21.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.447 1.092 . . . . 0.0 111.024 178.7 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.1 mt -62.47 -29.73 70.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 0.79 . . . . 0.0 109.255 178.51 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 1.8 t -110.24 27.92 9.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 108.29 -178.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.1 t -125.87 120.34 30.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 175.236 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 37' ' ' ARG . 27.3 t70 -73.48 71.33 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.444 1.09 . . . . 0.0 109.265 178.273 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.593 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.3 pt20 31.37 44.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 -179.035 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.593 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.34 -55.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 108.269 169.295 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.494 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.0 mtm180 -95.24 -173.34 2.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 178.309 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.5 m-30 -83.7 164.2 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 177.905 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.7 mmtp -100.74 129.76 46.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 177.853 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 8.2 ptpp? -60.28 155.29 18.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.36 179.773 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 13.7 ttmm -53.65 150.77 6.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 178.157 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 22.6 ttt85 89.93 3.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.315 169.627 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -85.55 144.8 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.424 172.47 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.5 mm -85.84 113.47 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -176.72 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -94.63 -25.34 16.81 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 108.33 177.499 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 45.4 ttm105 -153.53 124.55 7.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 179.704 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -84.99 153.21 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 177.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -100.07 127.86 46.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -178.527 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 5.2 mtm-85 -98.05 131.57 44.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 110.265 171.913 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 97.06 -138.55 13.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.455 1.097 . . . . 0.0 111.047 -172.409 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -120.12 53.75 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.268 -178.815 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -114.98 157.98 41.95 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.955 174.758 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 129.81 12.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.5 1.79 . . . . 0.0 111.024 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.21 163.83 26.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.391 1.057 . . . . 0.0 109.343 175.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.439 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 20.1 t0 -105.26 137.24 43.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.353 179.466 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.0 mtm180 -109.53 162.0 14.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 179.079 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -74.21 166.6 23.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 108.3 -176.207 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.3 p -107.34 -42.73 4.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.388 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 96.16 32.7 6.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 -179.175 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -159.65 28.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 0.0 109.277 178.458 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -162.68 173.92 13.22 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 109.976 -176.748 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 39.5 m-80 -125.99 9.29 7.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.438 1.086 . . . . 0.0 109.37 175.49 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -95.6 174.29 7.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.362 -177.137 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.7 83.74 14.35 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.323 179.056 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 175.14 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.551 1.816 . . . . 0.0 110.99 -175.001 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 27.4 mtt180 -78.47 156.08 29.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 110.336 174.411 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.439 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -96.39 99.07 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 107.981 176.605 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 17.7 m120 -54.98 124.03 15.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 178.169 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 22.1 t70 -142.67 29.71 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 178.763 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.5 pp . . . . . 0 C--N 1.364 1.235 0 CA-C-O 123.613 1.673 . . . . 0.0 111.377 -177.647 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 11.3 tp10 -145.11 95.67 2.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 0.747 . . . . 0.0 110.334 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.3 tt0 -160.38 64.8 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.769 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.6 m -70.66 151.65 44.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 108.306 -179.365 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 32.1 m-20 -153.65 50.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 109.313 178.811 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.5 m -130.39 146.62 51.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 108.253 -177.53 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -98.36 -5.15 57.13 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 178.473 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.6 m -166.4 157.77 11.43 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.963 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.12 -42.27 0.52 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.477 1.778 . . . . 0.0 110.98 177.179 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.1 t -69.43 -14.94 63.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 110.007 -178.063 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.9 t-20 -44.29 110.79 1.07 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.366 178.853 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -13.4 21.21 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.516 1.798 . . . . 0.0 110.919 -175.819 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.7 m -76.94 -31.2 56.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 108.284 -179.377 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 66.4 m -84.72 167.65 15.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 108.313 174.011 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.524 ' O ' ' C ' ' A' ' 16' ' ' ALA . 10.2 t0 -90.41 15.24 11.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 -178.117 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.524 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 31.38 55.88 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 176.917 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -167.46 -55.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.701 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 m -85.8 4.49 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.396 -176.377 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 58.44 16.5 4.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.259 -178.509 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -138.51 155.16 48.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.582 1.176 . . . . 0.0 109.346 -172.866 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -59.19 165.35 2.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -176.165 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.4 mtt85 -87.16 162.14 44.36 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.245 168.623 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 117.83 5.05 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.035 174.438 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 118.58 -14.2 11.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.532 1.145 . . . . 0.0 110.976 -170.453 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.37 139.5 52.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.337 178.071 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.82 2.28 9.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.281 -175.71 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 95.7 m -148.5 149.75 32.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 108.265 -174.307 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -104.55 -37.04 7.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 170.507 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.2 p-10 -177.59 155.65 1.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.38 -179.183 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 158.45 154.04 7.01 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.541 1.15 . . . . 0.0 111.019 178.626 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.2 mt -68.24 -29.03 67.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 0.712 . . . . 0.0 109.294 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -105.53 28.16 7.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 108.35 -178.151 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 m -141.69 150.13 41.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.572 1.17 . . . . 0.0 108.226 175.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -80.48 -179.11 7.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 169.898 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.57 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 1.1 pt20 -80.14 47.51 0.91 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -177.375 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.57 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.32 -32.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 108.325 171.378 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.2 mmm180 -117.15 176.6 5.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.095 . . . . 0.0 110.324 -175.851 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -85.25 177.29 7.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 110.974 175.871 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.44 ' HD3' HG21 ' A' ' 43' ' ' THR . 3.2 ptpt -137.89 167.95 20.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 174.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -105.64 171.84 7.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.349 -170.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.425 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.6 ttpm? -54.97 165.83 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 175.419 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 3.3 tpt180 81.45 13.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 176.083 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.44 HG21 ' HD3' ' A' ' 39' ' ' LYS . 2.2 t -120.22 144.1 47.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 110.42 173.474 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -85.48 120.97 36.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -170.128 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -96.32 -27.49 14.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.295 172.033 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -143.22 123.18 13.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 110.342 179.066 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -85.85 156.0 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.68 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -97.3 142.2 29.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.15 . . . . 0.0 109.263 176.733 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.3 ptp180 -80.08 -21.29 43.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.095 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.534 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.12 146.08 4.26 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.504 1.127 . . . . 0.0 110.95 177.115 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.458 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.9 t70 68.53 15.24 9.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 0.747 . . . . 0.0 109.382 174.122 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.534 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -140.93 151.34 62.28 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.058 174.265 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 147.85 34.15 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.539 1.81 . . . . 0.0 110.945 174.108 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -79.36 154.38 29.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.304 176.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 t70 -99.14 138.88 35.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.37 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -112.06 167.51 10.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -174.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 3.7 m -71.01 179.19 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 108.291 178.684 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.0 p -105.22 -55.0 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.413 178.407 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.98 -32.33 0.61 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.378 1.049 . . . . 0.0 110.981 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -148.19 63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 109.306 -177.428 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -158.53 153.35 24.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 178.003 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -114.89 -0.16 13.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.7 165.85 18.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 177.414 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.0 t -138.89 79.63 26.97 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -176.705 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 157.24 42.7 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.952 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 41.3 mtt180 -72.61 161.08 31.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 176.171 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -78.84 75.4 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.01 -179.701 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 11.1 t30 46.52 65.1 1.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.042 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -154.57 155.24 34.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.4 1.062 . . . . 0.0 109.316 -179.298 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 89.4 mt . . . . . 0 C--N 1.365 1.247 0 CA-C-O 123.728 1.728 . . . . 0.0 110.042 -176.702 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -70.01 90.77 0.65 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.448 0.734 . . . . 0.0 110.315 178.153 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 62.75 169.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.298 -177.281 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 99.9 m 65.53 120.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 178.396 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -156.73 42.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 173.549 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' CYS . . . . . 0.466 ' HA ' ' HB3' ' A' ' 28' ' ' ALA . 2.4 m -109.93 127.32 54.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 108.248 -175.352 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.99 -16.04 79.59 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.514 1.133 . . . . 0.0 111.04 177.623 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.1 m -155.1 149.4 19.53 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 0.74 . . . . 0.0 110.021 178.453 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -42.37 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 178.466 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.7 t -60.03 -23.97 64.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.021 -177.421 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 11.2 t-20 -50.4 118.25 9.17 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 0.0 109.241 179.722 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -7.3 19.04 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.452 1.764 . . . . 0.0 110.985 -176.282 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 57.5 m -79.1 -21.21 47.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -178.725 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -124.85 141.76 51.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 108.336 -172.774 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -85.85 111.42 20.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 172.806 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.18 -22.33 62.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 -177.6 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.67 -52.59 60.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -176.538 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 p -101.23 0.18 37.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -174.56 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 18.5 t 54.64 47.19 23.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 0.0 108.294 179.737 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.3 mtmm -142.88 161.93 36.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.224 179.095 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -83.24 169.91 15.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -173.824 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? -83.37 165.19 41.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 110.34 172.09 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 118.93 5.45 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.551 1.816 . . . . 0.0 111.026 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.07 2.22 55.95 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.933 -172.945 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.89 139.47 50.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.279 178.692 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -106.75 -32.03 8.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 -173.878 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.85 153.68 16.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 108.269 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.466 ' HB3' ' HA ' ' A' ' 6' ' ' CYS . . . -89.1 -41.72 12.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -176.456 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.9 t0 -168.15 147.02 4.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.574 1.171 . . . . 0.0 109.3 -176.854 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 179.99 -177.15 47.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -176.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 16.7 mt -73.6 -30.24 62.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 0.0 109.283 176.515 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 55.9 m -120.4 34.51 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.34 -179.808 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -162.23 125.62 3.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 108.321 179.326 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -167.17 55.97 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.222 175.197 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -171.97 41.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 177.045 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.3 m 57.27 23.46 8.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -174.366 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -172.34 -172.2 0.91 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -177.197 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -71.26 171.2 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 172.586 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.8 ptpt -133.75 50.61 2.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -178.15 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.0 mptt 60.75 170.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.242 168.545 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 10.9 ttmt -84.35 178.01 7.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 1.083 . . . . 0.0 109.285 170.415 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.417 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.0 ttp85 83.33 33.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 169.793 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 57' ' ' CYS . 0.3 OUTLIER -139.58 152.16 46.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.425 173.13 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ILE . . . . . 0.531 ' N ' HD12 ' A' ' 44' ' ' ILE . 1.4 mp -86.17 116.23 28.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -167.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -92.22 -25.45 18.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.098 . . . . 0.0 108.29 179.532 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 29.5 tpt85 -149.34 123.79 9.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 110.249 178.263 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.78 156.09 4.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.239 -178.114 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -87.15 147.41 25.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -73.38 -29.92 62.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 177.539 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.446 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.8 141.52 3.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.557 1.161 . . . . 0.0 110.972 178.111 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.3 t70 63.85 21.19 12.55 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 176.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.446 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.4 m-85 -134.59 154.27 79.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 173.259 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.41 26.92 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.498 1.788 . . . . 0.0 111.005 175.178 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -71.86 156.24 39.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 177.166 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.411 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 2.7 t70 -99.67 129.91 45.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 176.69 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -92.85 163.53 13.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 110.251 -176.203 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -78.72 -169.48 1.76 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 108.245 -169.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 58' ' ' THR . . . . . 0.507 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.8 p -144.03 92.15 2.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.458 177.141 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -49.21 -19.68 1.81 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.12 . . . . 0.0 110.958 -179.092 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 71.9 mt -92.08 20.81 5.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 0.796 . . . . 0.0 109.281 -179.698 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' SER . . . . . 0.507 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.4 m -166.27 165.1 17.61 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.476 1.11 . . . . 0.0 110.062 -177.086 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -109.83 -17.25 13.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 176.533 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.48 174.78 9.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.345 -176.206 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 10.3 t -124.2 90.54 50.66 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 108.276 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 153.46 41.58 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.519 1.8 . . . . 0.0 111.024 -177.053 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 66' ' ' ARG . . . . . 0.843 ' HB2' HD12 ' A' ' 70' ' ' LEU . 29.1 mtt180 -73.82 156.12 38.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.132 . . . . 0.0 110.366 178.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.411 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -79.46 73.0 6.13 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 178.754 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.6 t30 -170.32 71.56 0.06 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 36.4 t70 45.87 66.53 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 178.402 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.843 HD12 ' HB2' ' A' ' 66' ' ' ARG . 75.1 mt . . . . . 0 C--N 1.367 1.329 0 CA-C-O 124.176 1.941 . . . . 0.0 110.219 -178.902 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 46.3 mp0 -71.94 105.58 3.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 0.769 . . . . 0.0 110.311 178.85 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 70.87 128.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 110.242 -178.083 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m 64.8 124.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.084 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -150.1 41.9 0.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 177.156 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.8 t -139.38 128.33 23.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 108.275 176.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -79.95 -77.01 0.97 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 -178.879 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.6 m -78.88 151.43 76.43 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 110.065 -178.514 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -42.26 0.53 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.508 1.794 . . . . 0.0 110.98 176.703 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.4 p -70.99 -12.13 61.36 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.539 1.149 . . . . 0.0 110.036 -176.455 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.0 t-20 -45.98 116.41 3.4 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.876 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -4.82 15.96 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.468 1.773 . . . . 0.0 110.982 -176.006 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 8.8 t -77.69 -57.1 3.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 -176.316 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 32.1 p -81.66 173.07 12.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 108.258 -174.585 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.563 ' O ' ' C ' ' A' ' 16' ' ' ALA . 5.6 p-10 -88.44 15.73 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.368 -172.222 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.563 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 29.3 62.0 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 175.828 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.94 -65.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 178.451 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 t -95.31 8.09 44.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -175.518 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.0 t 71.88 12.76 6.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 108.325 169.582 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -122.1 150.9 41.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -176.174 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.4 mt -65.07 169.15 5.7 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -176.01 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -88.89 163.02 36.49 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 169.136 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.11 119.93 5.82 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.56 1.821 . . . . 0.0 110.915 -179.342 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 123.28 -24.04 6.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.538 1.149 . . . . 0.0 111.005 -174.644 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -98.28 144.24 27.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.38 -179.124 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -112.51 -10.85 13.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 -176.475 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.6 p -158.07 177.23 11.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.546 1.154 . . . . 0.0 108.303 -176.719 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.25 -45.6 3.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 179.132 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -170.57 160.39 7.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.366 -174.02 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.39 166.16 14.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 110.981 -179.688 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.4 mt -64.05 -30.78 71.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 0.787 . . . . 0.0 109.314 178.915 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.2 m -115.15 41.72 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 108.354 179.675 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.449 ' HB2' ' CG ' ' A' ' 62' ' ' ASN . 10.4 t -142.91 118.39 10.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 108.257 177.571 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.7 t0 -76.38 62.1 1.78 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 176.268 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.489 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.9 pt20 32.72 43.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.009 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 165.42 -47.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 166.04 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.402 ' O ' ' N ' ' A' ' 34' ' ' ASP . 26.1 mmm180 -106.86 170.74 7.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.367 -179.739 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 56.7 m-85 -74.88 161.99 29.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.939 169.798 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.405 ' O ' ' HA2' ' A' ' 59' ' ' GLY . 29.0 mtpt -107.36 112.19 24.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.375 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 58.3 mttp -49.36 160.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -176.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 61.4 tttt -53.35 162.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -177.131 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.506 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 26.1 ttm105 85.26 16.23 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.552 1.157 . . . . 0.0 110.315 178.793 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.454 ' C ' HD12 ' A' ' 44' ' ' ILE . 0.5 OUTLIER -106.72 145.14 32.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 176.171 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ILE . . . . . 0.655 ' N ' HD12 ' A' ' 44' ' ' ILE . 2.0 mp -100.12 113.3 35.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -170.449 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -95.11 -19.36 20.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 -176.767 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.6 tpt85 -149.47 120.35 7.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.6 155.98 4.37 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.501 1.126 . . . . 0.0 109.25 179.83 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.59 156.24 24.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 109.206 -178.863 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mmt85 -123.19 57.97 1.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.411 1.069 . . . . 0.0 110.295 178.437 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 163.62 -142.2 7.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.1 . . . . 0.0 110.991 -178.139 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.2 t0 -101.73 43.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.369 -179.12 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -120.64 160.33 44.7 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 179.53 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 150.62 38.11 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 176.597 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 34.3 m-20 -75.79 157.72 33.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 177.472 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -95.1 129.63 42.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 -179.514 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -102.91 154.4 19.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -175.8 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -86.48 -172.44 4.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 108.259 -177.752 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 43.8 p -106.06 -34.18 7.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.383 179.567 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLY . . . . . 0.405 ' HA2' ' O ' ' A' ' 39' ' ' LYS . . . 89.08 26.71 25.47 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.019 -176.379 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 68.3 mt -140.68 16.82 2.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.325 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.06 153.68 24.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.378 1.049 . . . . 0.0 110.007 -177.438 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.449 ' CG ' ' HB2' ' A' ' 33' ' ' CYS . 0.6 OUTLIER -93.68 -15.71 25.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -178.127 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -78.91 174.78 11.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -178.099 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 13.1 t -121.7 98.07 46.0 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.301 -178.257 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 136.06 20.06 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.456 1.766 . . . . 0.0 110.982 178.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 36.5 mtt180 -72.72 159.51 33.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.281 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.51 96.9 2.48 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 176.714 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -54.4 148.09 12.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 176.403 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 56.0 t0 -74.67 81.38 2.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 179.744 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 CA--C 1.511 -0.533 0 N-CA-C 114.903 1.445 . . . . 0.0 114.903 179.878 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -82.46 97.55 8.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 0.0 110.296 -178.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 55.38 60.15 3.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.171 . . . . 0.0 110.318 -178.724 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.0 m -127.23 142.69 51.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.568 1.168 . . . . 0.0 108.297 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 44.8 t0 -124.91 34.62 4.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.403 1.064 . . . . 0.0 109.341 -179.356 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -136.53 -86.57 0.33 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.294 176.518 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.75 -56.57 0.48 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 178.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.3 m -86.24 146.39 42.38 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 110.054 -176.923 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.07 -42.28 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.494 1.786 . . . . 0.0 110.962 177.297 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.8 p -89.33 39.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.022 -174.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -95.54 114.8 64.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 173.923 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -12.88 21.62 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.484 1.781 . . . . 0.0 110.986 -176.907 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 82.3 m -82.11 -27.97 32.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.34 177.578 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 4.2 t -98.71 151.4 20.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.359 -178.137 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -81.01 121.42 26.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 109.296 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -77.0 -30.01 55.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.103 . . . . 0.0 109.243 -172.626 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.12 -50.51 47.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -176.172 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.3 m -88.16 -17.78 30.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.405 -178.885 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 21.3 t 70.7 8.15 6.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 108.274 179.252 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.5 tmtt? -127.77 133.0 49.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -175.087 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 pp -60.99 133.44 56.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -174.917 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 19.2 mtt-85 -85.57 163.38 44.61 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.304 -177.571 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 119.3 5.61 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -178.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 153.12 -35.47 0.77 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.555 1.159 . . . . 0.0 110.938 -171.432 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -102.3 157.32 16.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 0.78 . . . . 0.0 109.31 173.329 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -83.7 -28.53 28.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 110.281 176.873 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.9 p -165.0 164.51 20.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 108.262 175.417 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -101.46 -46.43 4.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -176.76 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.9 p-10 -148.78 162.8 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 0.0 109.339 -176.621 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 152.04 175.71 23.99 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 110.975 177.87 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.9 mt -81.25 -27.31 35.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 0.795 . . . . 0.0 109.305 179.506 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 90.5 m -112.55 35.49 3.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.467 1.104 . . . . 0.0 108.323 178.212 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 43.6 t -139.77 129.61 24.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 108.278 -179.399 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.47 ' O ' ' C ' ' A' ' 35' ' ' GLN . 3.5 t70 -146.37 162.71 37.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 178.606 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.47 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.5 pt20 32.34 55.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.288 179.756 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 5.3 m 54.33 40.68 31.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 108.319 169.56 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -171.93 -171.14 0.84 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -83.9 142.83 30.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.965 177.441 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.4 ptpt -99.19 146.12 26.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 171.362 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.6 175.56 10.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -162.767 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -55.95 174.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 40.6 mtt85 63.67 43.03 5.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.308 -179.122 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.402 HG22 ' HB2' ' A' ' 57' ' ' CYS . 1.7 t -141.47 136.81 31.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.376 174.182 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 30.8 mm -81.5 122.74 36.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.73 -27.42 13.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 108.356 179.578 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.5 ttt85 -157.61 154.94 29.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.343 -179.367 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 6.0 mm -97.73 155.67 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.236 177.626 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.16 146.53 29.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 109.36 -179.341 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 3.4 mmp_? -94.32 -38.85 10.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 179.2 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -91.13 -144.16 12.35 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.568 1.167 . . . . 0.0 110.951 177.918 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -100.06 41.62 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.505 0.768 . . . . 0.0 109.338 -179.503 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.14 161.31 23.36 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.155 . . . . 0.0 110.945 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.09 22.41 Favored 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.541 1.811 . . . . 0.0 110.992 174.839 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -52.47 149.02 6.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 177.273 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -87.82 138.59 31.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -175.895 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 13.2 mtm-85 -103.94 160.24 14.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.318 178.268 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' CYS . . . . . 0.402 ' HB2' HG22 ' A' ' 43' ' ' THR . 94.8 m -73.23 178.09 4.7 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 108.271 176.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 14.2 p -102.1 -39.85 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 178.796 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 105.1 11.99 28.5 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.478 1.112 . . . . 0.0 111.038 178.84 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 pp -151.18 29.16 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.306 176.22 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -151.14 153.28 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.012 -178.08 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -102.95 -19.13 14.72 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.7 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.95 169.1 17.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.266 -177.774 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.9 t -138.16 87.24 16.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 108.339 -177.496 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.65 28.08 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.773 . . . . 0.0 111.002 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 14.9 mtt85 -72.99 159.15 34.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.355 179.178 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.9 t90 -73.36 96.15 2.29 Favored 'General case' 0 C--N 1.323 -0.575 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 177.173 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -137.54 72.55 1.42 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 175.045 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -91.42 154.23 19.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 179.797 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 CA-C-O 123.734 1.731 . . . . 0.0 109.344 178.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -77.21 77.01 3.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 0.747 . . . . 0.0 110.322 -179.427 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.541 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 3.9 tp10 -129.61 23.25 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 110.31 177.068 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' CYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 3' ' ' GLU . 0.5 OUTLIER 163.7 127.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 108.35 176.617 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.665 ' HB2' HD21 ' A' ' 21' ' ' LEU . 5.1 m-20 -123.6 29.37 6.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 175.771 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -162.94 174.75 11.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 108.24 179.58 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -161.11 61.34 0.29 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.615 1.197 . . . . 0.0 111.007 177.528 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.6 m -156.32 131.79 5.53 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.943 178.656 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -43.94 0.36 Allowed 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.52 1.8 . . . . 0.0 110.988 177.315 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.0 p -61.12 -29.49 69.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 110.009 -173.172 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 45.6 t-20 -63.7 113.39 9.74 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.6 1.187 . . . . 0.0 109.303 -176.388 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -4.7 15.79 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.591 1.837 . . . . 0.0 111.034 -178.581 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.521 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 77.3 m -77.67 -35.2 52.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 108.359 -176.604 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.1 p -136.9 173.45 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -163.355 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 56.77 -173.16 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 167.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 65.77 25.24 11.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.261 -178.312 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.85 -58.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.395 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.468 ' C ' ' H ' ' A' ' 20' ' ' LYS . 8.8 t -160.12 32.05 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.385 -178.049 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.541 ' SG ' ' O ' ' A' ' 3' ' ' GLU . 0.0 OUTLIER 79.11 -44.92 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 108.312 174.896 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.468 ' H ' ' C ' ' A' ' 18' ' ' THR . 1.4 ttpt -79.9 -173.48 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -167.65 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.665 HD21 ' HB2' ' A' ' 5' ' ' ASP . 0.5 OUTLIER -76.61 149.21 36.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 0.0 109.272 -175.8 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -83.23 161.79 56.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.295 179.918 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 118.5 5.29 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 115.29 -12.09 19.37 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 -169.094 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -121.98 128.55 51.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 0.765 . . . . 0.0 109.321 178.016 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -91.53 -12.14 35.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.293 -176.433 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.73 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 108.243 -177.528 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -110.43 -55.42 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 174.908 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -174.9 169.48 3.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 -176.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 151.07 -173.61 30.51 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 178.399 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 18.0 mt -72.28 -32.62 66.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 0.0 109.294 -179.849 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 78.9 m -121.45 18.2 11.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 108.246 -176.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.46 ' SG ' ' HB2' ' A' ' 62' ' ' ASN . 1.3 m -130.52 122.17 27.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.107 . . . . 0.0 108.271 177.822 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' ARG . 1.4 t70 -74.42 -178.39 3.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.351 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.7 OUTLIER -78.51 53.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.387 -179.169 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 152.76 -29.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 168.679 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 34' ' ' ASP . 4.6 ttp180 -129.35 -167.86 1.85 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 110.253 -176.03 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -89.71 167.77 12.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.155 . . . . 0.0 111.018 177.772 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -108.35 107.75 18.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 0.0 109.33 -179.6 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.2 mtpp -52.25 166.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 179.231 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.488 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.0 ttmm -53.59 164.6 0.5 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -177.044 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.488 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 38.7 ttt180 82.53 16.66 0.36 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.439 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -102.74 134.12 46.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 110.409 174.739 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 18.3 mm -86.46 113.28 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -176.517 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -100.8 -21.5 15.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 108.328 177.842 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.4 ttm180 -147.3 121.26 9.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.28 178.681 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.84 156.85 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.272 179.155 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.04 132.83 34.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.34 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.89 65.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 178.831 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 158.54 -143.29 9.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.56 1.163 . . . . 0.0 110.944 -178.749 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.1 t70 -103.33 43.44 1.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 0.769 . . . . 0.0 109.297 -179.389 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -116.82 160.4 36.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.975 179.646 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 140.38 25.39 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.417 1.746 . . . . 0.0 110.992 177.661 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -63.24 157.91 21.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.401 1.063 . . . . 0.0 109.317 178.7 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -103.7 124.87 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -177.009 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.0 mtm180 -100.87 159.97 14.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 -177.464 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.36 -174.13 3.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 108.334 -176.919 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.6 p -99.26 -41.18 7.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.675 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 94.79 27.89 10.8 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.958 -178.114 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 41.1 mt -135.81 12.84 3.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.805 . . . . 0.0 109.302 178.059 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.01 165.82 33.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 110.092 -176.498 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.46 ' HB2' ' SG ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -97.63 -20.88 17.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 178.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.42 168.8 13.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.124 . . . . 0.0 109.332 -176.011 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.8 t -127.28 89.04 52.63 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 108.27 -176.207 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.14 25.44 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 110.99 -179.171 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 13.5 mtt85 -75.99 168.8 19.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 179.532 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.49 ' O ' ' C ' ' A' ' 68' ' ' ASN . 0.1 OUTLIER -72.27 91.24 1.3 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 108.019 174.15 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.49 ' C ' ' O ' ' A' ' 67' ' ' TRP . 0.8 OUTLIER 31.73 -146.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.267 -175.306 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -98.06 42.07 1.11 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 176.361 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.1 mm? . . . . . 0 CA--C 1.509 -0.627 0 N-CA-C 116.882 2.179 . . . . 0.0 116.882 -178.924 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.39 81.43 1.71 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 0.753 . . . . 0.0 110.255 178.359 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 62.13 24.64 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -177.698 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 95.6 m -153.16 121.15 6.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 108.267 -177.784 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 23.8 m-20 -153.04 32.48 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 169.87 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.59 138.26 33.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 108.351 -173.745 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -96.6 -36.16 5.18 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.117 . . . . 0.0 110.945 177.784 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.3 t -161.09 146.85 11.03 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.98 179.71 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -42.76 0.46 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.519 1.799 . . . . 0.0 111.012 177.854 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.1 t -62.35 -29.91 70.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 110.051 -177.771 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 64.0 t-20 -65.02 119.32 57.51 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 177.836 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 53.39 3.31 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.442 1.759 . . . . 0.0 111.018 177.532 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 90.1 m -133.17 5.89 3.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.406 1.066 . . . . 0.0 108.328 174.885 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 t -147.82 152.2 37.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 108.291 -166.743 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -116.26 139.79 50.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 173.465 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -98.86 36.43 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.135 . . . . 0.0 109.269 -176.418 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -103.8 -55.44 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.782 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' A' ' 19' ' ' CYS . 2.1 p -113.31 14.36 19.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 1.166 . . . . 0.0 110.369 -177.207 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.415 ' HB3' ' O ' ' A' ' 18' ' ' THR . 52.4 t 71.33 4.07 4.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 108.329 175.26 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 179.07 4.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.414 1.071 . . . . 0.0 109.284 -175.429 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.465 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.5 OUTLIER -80.57 166.45 21.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 109.261 -175.16 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -87.07 161.48 46.6 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 110.273 175.617 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 118.62 5.32 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.512 1.796 . . . . 0.0 110.955 -176.205 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 110.06 2.63 29.96 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -172.692 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -131.78 132.49 43.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.776 . . . . 0.0 109.29 176.638 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -91.42 -31.48 16.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 -178.67 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.48 177.87 9.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 176.938 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -93.89 -53.47 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 0.0 109.258 -176.819 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -173.42 142.82 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 -175.484 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.512 ' HA3' ' ND2' ' A' ' 62' ' ' ASN . . . -155.6 16.39 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -173.639 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.6 mt 61.06 4.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 0.786 . . . . 0.0 109.253 -169.182 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' CYS . . . . . 0.493 ' H ' ' C ' ' A' ' 30' ' ' GLY . 68.2 m -149.77 25.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.302 -179.645 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.73 133.04 53.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.591 1.182 . . . . 0.0 108.29 -179.631 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ASP . . . . . 0.498 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.3 t70 -78.47 65.08 3.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.322 -174.931 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 5.8 pt20 31.75 42.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 110.313 178.756 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 154.96 -52.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.304 173.783 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.1 -165.93 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 110.296 -178.177 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.5 m-30 -88.46 167.03 13.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.526 1.141 . . . . 0.0 110.954 172.604 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.7 mtpt -106.76 -175.22 2.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 -173.653 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.1 ttmt -115.77 155.85 27.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 171.552 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 43.7 tttt -51.41 168.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 178.595 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.1 mtt180 73.95 24.99 1.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.237 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -104.59 141.06 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.386 173.438 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 39.8 mm -86.07 120.35 35.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -175.734 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -102.93 -27.75 12.44 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.255 -179.675 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.66 143.64 25.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -176.727 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.5 mm -90.09 158.49 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 178.545 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -78.15 149.32 33.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.306 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.54 -27.09 55.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 174.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.48 138.57 2.96 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 176.932 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.8 t70 62.3 22.33 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 0.785 . . . . 0.0 109.263 177.904 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -134.12 157.29 77.97 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 111.049 173.57 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.79 27.4 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.5 1.79 . . . . 0.0 111.035 170.276 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -66.39 148.81 51.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.275 177.872 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -72.94 137.42 45.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 109.311 -177.844 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 61.2 mtm180 -112.99 147.47 37.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 174.903 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.27 -169.22 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.085 . . . . 0.0 108.302 -175.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 74.3 p -100.59 -22.25 15.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 110.434 178.578 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 97.73 -56.52 1.15 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.41 1.069 . . . . 0.0 111.041 -178.69 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 97.4 mt -88.15 39.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 0.769 . . . . 0.0 109.3 -177.538 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -152.21 150.25 29.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.023 174.85 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.512 ' ND2' ' HA3' ' A' ' 30' ' ' GLY . 0.1 OUTLIER -106.4 -5.76 18.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.33 -176.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.13 163.33 27.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 171.586 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -142.74 92.96 6.94 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.277 -173.677 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 128.96 11.91 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.492 1.785 . . . . 0.0 111.018 173.469 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 25.8 mtt-85 -79.37 159.01 27.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -176.219 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.3 t90 -74.4 97.5 3.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 107.995 174.101 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -133.76 128.69 35.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 176.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -76.08 156.27 34.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.562 1.163 . . . . 0.0 109.264 179.715 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.509 -0.606 0 CA-C-O 123.166 1.46 . . . . 0.0 113.674 178.281 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.412 ' CD ' ' C ' ' A' ' 2' ' ' GLU . 0.0 OUTLIER -57.07 171.0 0.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 0.745 . . . . 0.0 110.333 177.813 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -161.39 102.55 1.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 110.258 179.667 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 6.7 m -69.7 120.61 15.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.292 -176.056 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -102.75 -5.82 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -179.218 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -157.13 174.65 15.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 108.322 -178.749 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.72 81.33 0.23 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.561 1.163 . . . . 0.0 110.923 -177.639 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -159.68 124.08 2.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.772 . . . . 0.0 110.043 175.898 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -43.2 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.613 1.849 . . . . 0.0 110.996 177.727 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 26.5 t -62.99 -28.0 69.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.056 -177.72 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 47.5 t-20 -72.58 115.9 44.22 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.537 1.148 . . . . 0.0 109.248 179.406 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 -12.49 21.67 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.489 1.784 . . . . 0.0 111.002 -178.348 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 21.7 m -79.83 -17.43 53.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 108.337 -178.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.567 ' SG ' ' HB1' ' A' ' 28' ' ' ALA . 64.1 m -121.84 154.5 36.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 108.293 -171.676 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.555 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 53.31 -164.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.319 156.573 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.555 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 63.58 29.21 15.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.375 1.047 . . . . 0.0 109.298 178.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.45 -57.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.0 t -159.03 31.22 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.402 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.19 -1.19 2.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 108.28 174.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.69 166.46 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 -170.211 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 6.4 mt -60.25 162.82 5.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.319 -179.665 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.0 mtt85 -87.59 161.38 45.32 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 173.652 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 118.26 5.19 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.534 1.808 . . . . 0.0 111.021 179.191 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 113.78 -15.29 21.69 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.443 1.089 . . . . 0.0 111.029 -172.648 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.7 124.15 41.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 0.777 . . . . 0.0 109.305 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 38.3 tp60 -91.82 -26.6 18.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -174.929 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 31.9 p -153.72 178.75 9.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.285 -175.758 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB1' ' SG ' ' A' ' 14' ' ' CYS . . . -123.86 -57.67 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.233 -176.001 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -144.44 149.25 35.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.24 173.06 27.19 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.473 1.108 . . . . 0.0 111.028 178.555 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.8 mt -80.46 -30.34 37.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 0.732 . . . . 0.0 109.331 179.143 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 71.5 m -114.66 38.81 3.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 108.285 179.779 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.3 t -141.3 131.13 24.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 108.347 178.861 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -80.72 -177.73 6.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.9 OUTLIER -78.15 52.43 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.182 . . . . 0.0 110.294 -178.347 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.6 m 153.01 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 108.27 164.664 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 74.5 mtp180 -134.46 173.82 11.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.347 -173.757 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -66.83 135.93 54.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.944 178.043 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -90.96 -179.14 5.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.31 175.571 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 60.2 mttp -99.25 160.8 14.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.293 -176.634 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.436 ' O ' ' HB2' ' A' ' 42' ' ' ARG . 9.8 ttmt -60.73 -174.11 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.341 174.189 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.436 ' HB2' ' O ' ' A' ' 41' ' ' LYS . 6.2 mtp180 74.77 39.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 176.242 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -145.31 147.35 32.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 172.869 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 28.8 mm -80.17 116.49 24.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.075 . . . . 0.0 109.318 -172.797 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.67 -31.86 12.49 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.449 1.093 . . . . 0.0 108.259 177.069 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -151.3 124.34 8.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.363 -176.454 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.8 155.53 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 176.893 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -79.19 148.7 32.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.328 -179.517 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -80.97 -19.61 43.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 177.107 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.536 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 146.92 146.06 4.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 177.049 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.482 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.3 t70 69.26 14.66 8.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 0.0 109.238 174.905 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 6.1 m-85 -143.01 154.78 62.18 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 110.999 172.118 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 148.2 35.19 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.555 1.818 . . . . 0.0 111.014 170.434 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.16 156.58 17.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 176.544 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 t70 -101.38 135.7 42.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.278 -179.535 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 63.8 mtm180 -88.55 169.07 12.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.274 178.027 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -77.0 -170.42 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 108.306 -172.83 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' THR . . . . . 0.478 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.1 p -142.37 88.15 2.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 110.384 176.284 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLY . . . . . 0.444 ' C ' ' O ' ' A' ' 58' ' ' THR . . . -34.93 -42.65 0.36 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.593 1.183 . . . . 0.0 111.002 -174.748 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 82.3 mt -87.7 33.6 0.71 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 0.775 . . . . 0.0 109.344 -172.713 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' SER . . . . . 0.478 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.2 m -163.79 154.64 15.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.087 . . . . 0.0 110.034 177.183 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.53 -18.63 14.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.041 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.55 169.54 15.26 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 -179.886 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.1 t -138.17 84.71 19.97 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 108.304 -177.108 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 144.52 30.22 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.519 1.799 . . . . 0.0 111.019 173.725 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -78.01 -177.24 4.91 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 110.337 177.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.405 ' CH2' HD23 ' A' ' 70' ' ' LEU . 1.8 t90 -83.56 96.41 8.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 107.974 176.678 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 54.7 m-20 -61.42 145.17 52.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 177.714 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -70.07 137.05 50.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.393 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.46 HD13 ' HA ' ' A' ' 70' ' ' LEU . 3.6 mm? . . . . . 0 C--O 1.25 1.09 0 CA-C-O 117.052 -1.451 . . . . 0.0 109.285 177.226 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 6.7 pt-20 -159.24 54.3 0.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 110.281 179.828 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.477 ' O ' ' SG ' ' A' ' 4' ' ' CYS . 38.6 mt-10 -132.47 22.03 4.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.102 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' CYS . . . . . 0.477 ' SG ' ' O ' ' A' ' 3' ' ' GLU . 1.3 m 179.1 123.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 108.304 -178.039 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 20.47 12.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 178.118 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -135.01 -73.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.334 -179.653 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.55 30.51 32.87 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.558 1.161 . . . . 0.0 110.984 -176.695 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.8 m -150.6 141.35 14.64 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.541 0.789 . . . . 0.0 109.978 -179.277 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -42.79 0.46 Allowed 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.524 1.802 . . . . 0.0 110.944 176.233 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -58.33 -27.2 63.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.948 -176.66 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -53.62 114.18 5.9 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.172 . . . . 0.0 109.373 178.732 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -16.35 20.2 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.502 1.791 . . . . 0.0 110.989 -175.915 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.3 m -77.62 -42.1 36.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -173.088 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 17.1 p -112.58 177.34 4.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.247 179.34 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -129.86 -173.35 3.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -176.49 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.28 -38.22 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.429 1.081 . . . . 0.0 109.31 177.247 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.87 -3.59 58.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.248 -178.36 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.444 ' C ' ' N ' ' A' ' 20' ' ' LYS . 1.7 t -158.84 59.57 0.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.515 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 4.9 t -55.55 -14.67 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 108.286 178.258 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.444 ' N ' ' C ' ' A' ' 18' ' ' THR . 4.1 mptp? -80.46 101.97 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 175.004 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.661 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -62.9 159.77 16.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.059 . . . . 0.0 109.301 -177.421 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.86 172.16 4.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -163.888 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 118.83 5.42 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.471 1.774 . . . . 0.0 111.054 179.103 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 143.05 -40.95 1.2 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.45 1.094 . . . . 0.0 110.997 -167.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.65 155.93 16.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 0.0 109.292 168.459 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -87.6 -20.63 26.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.352 178.896 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -164.38 173.12 12.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.551 1.157 . . . . 0.0 108.299 -179.176 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.539 ' HB2' ' HB3' ' A' ' 21' ' ' LEU . . . -100.24 -40.07 7.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 176.18 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 179.91 161.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 172.16 -179.84 43.52 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.467 1.104 . . . . 0.0 110.967 178.576 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 39.5 mt -68.77 -28.68 67.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.765 . . . . 0.0 109.335 177.383 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 77.7 m -120.11 34.72 5.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 108.29 177.252 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 10.8 t -156.06 115.31 3.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 108.312 177.07 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -157.07 53.8 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 18.0 pt20 -171.01 33.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 176.04 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 23.8 m 53.57 28.54 7.95 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 108.236 -170.814 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -170.13 -173.2 1.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.262 179.791 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 46.6 m-85 -75.73 159.82 30.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 110.982 177.63 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -122.73 145.31 48.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 174.343 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.8 ptmm? -67.91 170.14 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -165.179 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.7 tttt -59.21 178.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 179.756 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 25.0 mmm180 64.93 45.24 3.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 176.669 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.58 HG22 ' HB2' ' A' ' 57' ' ' CYS . 13.6 t -144.45 149.07 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.39 167.612 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ILE . . . . . 0.661 HG21 HD13 ' A' ' 47' ' ' ILE . 23.9 mm -85.58 126.91 40.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 -168.902 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.9 p -99.08 -25.62 14.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.504 1.128 . . . . 0.0 108.368 177.163 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.8 tpt85 -157.43 147.79 20.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.345 178.78 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.661 HD13 HG21 ' A' ' 44' ' ' ILE . 4.3 mm -93.89 159.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.313 177.406 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -91.29 133.74 35.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 176.74 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 32.5 ptt180 -82.04 -17.75 45.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.297 -178.426 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -123.0 -143.51 6.4 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 0.0 111.012 -179.49 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -97.65 40.65 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.786 . . . . 0.0 109.296 -179.385 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -104.33 159.42 29.38 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.498 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 117.57 4.96 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.476 1.777 . . . . 0.0 110.979 177.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -52.45 151.67 3.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.368 176.076 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.401 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 15.8 t0 -92.68 135.17 34.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 -175.367 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -100.19 160.45 14.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.242 -179.262 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' CYS . . . . . 0.58 ' HB2' HG22 ' A' ' 43' ' ' THR . 11.9 m -74.76 179.91 4.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 108.343 -179.521 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 49.9 p -115.98 -57.41 2.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.422 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 116.16 -5.43 19.85 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.527 1.142 . . . . 0.0 110.969 -178.063 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -125.94 17.44 7.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 178.634 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -155.4 154.16 31.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.936 179.71 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.32 -10.48 17.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.275 178.614 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -80.49 175.96 10.2 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -176.251 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 38.5 t -138.45 84.9 18.59 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 108.303 -178.492 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.79 . . . . 0.0 111.008 -178.478 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.6 mtt180 -75.57 154.4 36.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.232 177.131 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.401 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -82.48 97.73 8.56 Favored 'General case' 0 C--N 1.326 -0.439 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 175.057 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -53.0 142.45 19.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 176.563 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -72.02 143.73 49.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.301 179.897 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.45 HD13 ' HA ' ' A' ' 70' ' ' LEU . 4.5 mm? . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.945 -1.503 . . . . 0.0 109.336 179.563 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -162.35 66.66 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 0.0 110.248 179.28 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 67.7 137.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -176.063 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.3 m 63.5 116.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 108.265 -176.507 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -157.55 37.77 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 178.553 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -115.63 -82.85 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 108.268 -179.288 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.53 -40.71 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.453 1.095 . . . . 0.0 111.079 -177.636 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.4 m -146.8 145.59 23.36 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 0.0 110.026 177.892 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.19 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.533 1.807 . . . . 0.0 110.985 178.182 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.4 p -59.47 -28.69 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.046 -174.015 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -57.39 143.28 74.53 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.249 -178.599 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -9.48 20.72 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.988 179.503 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.452 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 47.7 m -76.61 -32.96 58.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 108.296 -179.886 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.0 t -109.16 161.55 15.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 108.308 -175.438 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -101.8 130.41 48.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 173.737 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.89 -19.82 61.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.261 -175.738 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.68 -61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -175.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.0 m -92.6 -13.8 29.12 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 110.393 -172.068 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 13.4 t 69.18 16.81 8.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 108.301 -179.697 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.6 mtpm? -109.58 153.2 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.504 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.0 mt -65.14 161.02 19.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.16 . . . . 0.0 109.322 -176.493 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.6 mtt-85 -82.76 156.95 67.53 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 110.313 167.787 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 116.75 4.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.483 1.781 . . . . 0.0 111.022 -178.097 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.48 -22.51 7.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.577 1.173 . . . . 0.0 110.932 -170.172 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -104.52 133.49 49.3 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 -177.949 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -92.98 -36.89 12.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -176.147 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -166.54 160.11 14.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 108.286 179.262 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.56 -48.46 5.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.256 -171.684 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -162.34 139.9 8.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.318 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.427 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -155.14 18.64 0.54 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.47 1.106 . . . . 0.0 111.024 -177.663 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.2 mt 55.27 12.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.36 -170.468 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' CYS . . . . . 0.427 ' N ' ' C ' ' A' ' 30' ' ' GLY . 54.0 m -150.78 -37.8 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.097 . . . . 0.0 108.31 -173.641 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 11.6 t -80.66 152.95 28.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 108.298 170.466 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -86.17 -175.16 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 176.64 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.569 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.7 50.51 0.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.255 -178.922 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.569 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 158.67 -32.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.334 162.222 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 54.2 mtp85 -137.34 170.96 15.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -178.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.39 161.0 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -172.805 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.2 mtpt -99.39 -172.37 2.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 177.369 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 26.3 mmtp -109.71 170.7 7.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 169.439 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.43 ' O ' ' HB2' ' A' ' 42' ' ' ARG . 10.7 ttmt -55.04 174.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.293 176.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.43 ' HB2' ' O ' ' A' ' 41' ' ' LYS . 8.8 mtt-85 74.54 18.87 2.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 110.298 176.604 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -103.49 134.72 46.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 177.16 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 41.6 mm -89.7 116.58 31.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -176.038 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -98.22 -18.95 18.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 108.228 179.067 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -155.68 124.15 5.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.249 177.618 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -79.5 157.96 4.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 178.639 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -75.91 151.65 37.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 178.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -26.72 46.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 110.34 175.317 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.457 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.31 139.82 3.17 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 177.083 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 35.4 t70 63.97 19.68 11.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 0.762 . . . . 0.0 109.37 177.22 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.457 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 8.2 m-85 -134.13 157.41 77.67 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.96 172.863 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 145.55 31.48 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.476 1.777 . . . . 0.0 110.961 171.834 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 52.5 m-20 -73.23 154.17 40.34 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 178.127 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.464 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 3.9 t0 -93.39 122.08 35.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -175.924 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -103.02 153.12 20.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 110.33 -178.551 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.44 -170.12 2.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 108.334 -176.146 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' THR . . . . . 0.445 ' HG1' ' HG ' ' A' ' 61' ' ' SER . 3.1 p -99.33 -21.73 15.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.099 . . . . 0.0 110.39 178.6 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 109.94 -49.99 0.81 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.572 1.17 . . . . 0.0 111.005 -179.683 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 45.4 mt -96.74 41.79 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 0.767 . . . . 0.0 109.304 -175.318 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' SER . . . . . 0.445 ' HG ' ' HG1' ' A' ' 58' ' ' THR . 0.9 OUTLIER -134.02 153.29 51.88 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.508 1.13 . . . . 0.0 109.99 -179.371 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.402 ' ND2' ' HA3' ' A' ' 30' ' ' GLY . 12.5 t-20 -117.6 -3.1 11.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 176.28 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.68 164.99 12.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.359 173.189 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.7 t -122.47 90.02 49.48 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.159 . . . . 0.0 108.34 -179.357 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.5 26.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.489 1.784 . . . . 0.0 111.012 -179.75 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 mmt-85 -78.29 161.03 27.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.239 179.612 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.464 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -78.46 60.63 2.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 108.069 175.736 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 8.5 t30 -171.78 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -178.121 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.2 t0 49.64 85.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.651 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 73.5 mt . . . . . 0 C--O 1.25 1.083 0 CA-C-O 116.951 -1.499 . . . . 0.0 109.296 178.82 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 67.2 m . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 14.8 t70 -164.21 48.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 175.762 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 19.3 t -148.29 153.54 38.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 108.284 -176.457 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.24 34.06 2.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.53 1.144 . . . . 0.0 110.981 178.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.5 t -155.77 129.36 4.54 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.732 . . . . 0.0 110.013 178.235 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -43.66 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.455 1.766 . . . . 0.0 111.037 175.833 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 t -63.3 -28.17 69.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.983 -175.411 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -51.64 118.37 11.26 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.746 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -5.73 17.14 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.461 1.769 . . . . 0.0 110.955 179.334 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 71.1 m -78.32 -20.23 51.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 108.283 178.186 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.78 168.49 12.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.327 -171.208 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -124.98 140.77 52.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 174.808 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -101.17 39.22 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.59 1.181 . . . . 0.0 109.312 -177.198 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -109.3 -56.76 2.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.307 -179.708 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 m -122.22 12.49 10.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 110.378 -176.372 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.8 t 57.65 62.32 2.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.285 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 mttt -142.99 170.25 16.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 175.173 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -84.42 168.78 15.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -83.96 165.1 41.06 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.331 175.136 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 118.32 5.22 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.493 1.786 . . . . 0.0 111.004 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 101.08 7.38 50.09 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -170.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.71 128.27 40.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.307 176.895 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.2 tp-100 -98.63 -28.05 13.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 -175.708 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 23.7 p -155.41 174.81 14.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 108.247 -175.128 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.32 -60.06 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -174.792 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.66 157.62 5.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -176.619 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 170.1 -173.27 44.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 179.839 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 32.7 mt -74.59 -26.72 60.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.777 . . . . 0.0 109.283 179.655 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.0 m -123.97 18.26 9.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 108.247 -175.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.2 t -128.35 126.98 41.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.575 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -75.08 -178.51 3.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 175.899 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -79.01 50.95 1.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.088 . . . . 0.0 110.284 -178.296 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.39 -35.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 108.275 169.244 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -128.94 175.75 8.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 -171.041 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -69.39 163.7 24.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 177.405 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -101.65 177.35 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 175.922 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 67.0 mttm -107.53 165.85 11.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.283 178.476 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 52.6 tttt -54.49 164.31 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 178.406 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 27.2 mtt85 73.53 19.63 3.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 176.196 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -93.39 131.12 38.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.414 173.834 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.4 mm -74.78 106.8 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 -178.208 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -99.59 -25.86 14.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 108.325 -175.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 -156.65 156.13 32.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.333 178.282 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.0 mm -96.89 158.96 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 176.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.1 156.84 33.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.144 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mtt85 -91.79 -26.45 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 175.603 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.512 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 153.58 142.81 3.54 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 177.883 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 36.2 t70 66.53 15.95 10.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.295 176.607 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.512 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 7.9 m-85 -137.97 154.68 74.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.143 . . . . 0.0 110.984 173.372 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 158.21 42.11 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.449 1.762 . . . . 0.0 110.973 171.113 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -53.74 150.94 6.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 177.465 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.62 121.43 39.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -175.627 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mtp180 -110.6 153.51 25.07 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 -177.417 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.89 -175.58 5.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 108.307 -176.194 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.8 p -99.25 -29.45 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 178.686 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.8 30.54 10.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 177.004 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -148.52 27.79 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 175.815 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -155.63 162.05 40.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -178.819 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -97.96 -25.76 14.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 177.265 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.14 166.25 23.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -178.602 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -124.24 103.41 32.82 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 108.297 -177.498 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 137.59 22.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.458 1.767 . . . . 0.0 111.047 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.9 mmt180 -74.15 154.14 39.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -174.899 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 108.02 176.436 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 65.5 m . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -124.8 27.57 6.76 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 176.091 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -157.08 164.03 38.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 108.292 -177.429 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.42 36.07 1.2 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.04 178.355 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 73.4 m -140.4 112.24 7.17 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.586 0.815 . . . . 0.0 109.994 178.479 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -41.42 0.67 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.523 1.802 . . . . 0.0 111.025 179.915 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 52.2 p -59.95 -28.18 67.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.017 -179.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 24.1 t-20 -70.44 115.24 32.98 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -9.26 20.65 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.539 1.81 . . . . 0.0 111.003 -176.298 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.423 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 99.0 m -80.86 -10.27 59.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 -174.675 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.3 p -153.61 170.85 19.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.544 1.153 . . . . 0.0 108.319 -175.646 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 t0 58.2 -162.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 170.847 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . 61.78 28.83 17.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 -178.755 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.85 -59.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.103 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.9 t -155.35 29.47 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.118 . . . . 0.0 110.415 -171.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 19' ' ' CYS . 42.0 t 56.92 27.83 13.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 108.304 171.637 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.5 tttm -138.06 157.4 46.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.314 -174.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 66.7 mt -50.36 157.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.456 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.08 164.32 39.3 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 172.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.13 5.53 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.474 1.776 . . . . 0.0 110.996 179.246 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.01 0.71 56.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.927 -173.294 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -116.45 116.6 27.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.275 178.616 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.53 -19.41 21.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 110.36 -174.106 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 16.4 p -158.09 160.04 36.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 108.234 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -132.02 15.55 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -176.844 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 31.7 t70 -173.49 151.34 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -178.511 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.74 142.82 5.06 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.415 1.072 . . . . 0.0 111.015 176.617 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.4 mt -66.02 -29.61 70.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 0.727 . . . . 0.0 109.35 176.904 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.1 m -100.44 32.71 2.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 108.298 177.73 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 30.5 t -136.24 126.84 27.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.297 179.18 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.5 t70 -70.42 -178.07 1.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 172.128 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.603 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.24 53.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.646 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.74 -32.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 108.326 168.803 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.485 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.9 mtm105 -126.9 176.94 6.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -174.327 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -68.67 169.74 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 179.89 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.7 mmtp -92.73 178.34 5.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 177.342 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 19.6 tptm -107.93 142.99 37.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 174.341 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.572 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 18.2 ttmm -45.34 143.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.615 1.197 . . . . 0.0 109.278 178.147 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.572 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 50.4 ttt180 92.34 -2.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.291 174.385 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -67.11 143.12 56.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.39 1.056 . . . . 0.0 110.417 170.469 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.2 mm -82.82 118.79 31.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.205 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -99.43 -31.76 11.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 108.302 -179.708 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.94 159.84 24.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 1.168 . . . . 0.0 110.304 179.26 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.1 mm -96.01 157.42 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 178.11 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -83.69 139.17 32.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.488 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.62 74.03 1.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.339 177.426 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 157.26 -140.25 6.99 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -176.693 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.52 20.93 18.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 0.752 . . . . 0.0 109.312 -179.411 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -95.06 161.56 27.85 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.946 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 144.92 30.75 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.454 1.765 . . . . 0.0 111.044 175.69 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.8 p30 -56.82 157.66 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.132 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -93.47 133.33 36.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -177.447 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.07 162.96 13.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.314 -176.432 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 64.9 m -85.87 164.79 17.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 108.275 -179.524 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.7 p -97.17 -23.92 15.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.468 1.105 . . . . 0.0 110.428 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.89 15.24 81.0 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.54 1.15 . . . . 0.0 111.002 -176.07 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 74.1 mt -135.57 20.68 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 0.798 . . . . 0.0 109.324 -179.492 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -158.2 164.57 36.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 178.629 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -18.82 14.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 178.219 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.13 170.11 17.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.351 -175.531 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.9 t -134.49 90.13 24.99 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 108.28 -177.576 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 136.74 20.87 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.536 1.808 . . . . 0.0 111.023 178.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 -73.33 154.4 40.12 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.499 1.125 . . . . 0.0 110.269 -179.572 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.012 -179.201 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 60.5 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -152.0 56.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 178.475 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.6 m -106.64 143.61 34.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.155 . . . . 0.0 108.245 -174.096 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -100.35 -24.38 9.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.019 171.579 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.2 m -160.41 152.9 17.4 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.518 0.775 . . . . 0.0 109.964 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -41.45 0.66 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.772 . . . . 0.0 111.012 177.364 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.5 p -61.31 -25.17 66.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -178.208 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 -51.39 125.44 26.42 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.214 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 -11.41 21.37 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 0.0 110.934 -179.362 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -76.69 -60.48 2.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -178.373 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.5 151.77 25.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 108.213 176.793 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.479 ' HB3' HG22 ' A' ' 18' ' ' THR . 0.3 OUTLIER -120.26 158.04 27.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 178.837 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.29 -25.39 23.95 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -177.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.14 -1.04 51.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 176.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.528 ' O ' ' N ' ' A' ' 20' ' ' LYS . 2.0 t -166.5 64.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 110.409 -179.608 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.482 ' C ' ' O ' ' A' ' 18' ' ' THR . 24.3 p -35.85 -32.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 108.23 179.835 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 18' ' ' THR . 4.6 ttpt -77.2 114.14 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 178.618 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.1 mp -58.12 161.85 3.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 -161.478 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -83.32 164.0 47.61 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 177.694 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 116.98 4.76 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.408 1.741 . . . . 0.0 110.998 174.541 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.56 -13.65 9.36 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -165.212 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -137.51 109.65 7.27 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 0.757 . . . . 0.0 109.244 175.131 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.07 0.88 35.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.086 . . . . 0.0 110.307 -171.226 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -158.4 171.62 19.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 108.269 -175.533 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -103.45 -40.63 6.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 177.724 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.5 t0 -173.81 156.35 2.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.285 -178.167 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 166.53 153.89 8.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.54 1.15 . . . . 0.0 110.911 178.773 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -65.58 -29.15 69.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.535 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 88.2 m -107.04 34.61 3.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 108.296 179.069 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.461 ' HB2' ' CG ' ' A' ' 62' ' ' ASN . 42.9 t -142.68 126.26 16.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.262 178.547 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.5 ' O ' ' C ' ' A' ' 35' ' ' GLN . 54.8 t0 -75.2 66.44 1.7 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 177.079 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.5 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.7 pt20 31.68 48.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.288 177.74 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 0.9 OUTLIER 165.28 -51.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 108.296 164.518 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 34' ' ' ASP . 88.8 mtm180 -116.03 170.04 8.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 23.7 m-85 -60.97 173.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 111.096 175.903 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.486 ' CD ' HG21 ' A' ' 43' ' ' THR . 16.8 ptpt -137.93 166.01 25.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.418 1.074 . . . . 0.0 109.261 171.824 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.84 171.82 10.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.532 1.145 . . . . 0.0 109.348 -166.054 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.6 ttmt -58.47 177.73 0.13 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.435 1.084 . . . . 0.0 109.276 175.694 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 76.4 mtp180 61.52 42.21 11.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 177.392 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.486 HG21 ' CD ' ' A' ' 39' ' ' LYS . 2.6 t -139.74 135.63 33.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.606 1.191 . . . . 0.0 110.398 174.126 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.5 mm -79.09 120.7 30.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -170.507 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.22 -28.83 12.44 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 108.264 175.338 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.84 128.79 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.333 179.19 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.39 156.54 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 177.016 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.37 150.19 27.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.852 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 1.9 ptt180 -103.68 24.64 10.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.325 -179.07 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -171.71 -142.27 3.65 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -97.24 40.7 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 0.771 . . . . 0.0 109.334 -179.283 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -110.01 159.92 30.07 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 128.61 11.67 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.437 1.756 . . . . 0.0 111.046 178.855 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 36.1 m-20 -64.09 155.27 31.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -92.82 133.84 35.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -178.388 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 mtm180 -108.68 159.83 16.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 110.241 178.587 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . 0.431 ' HB2' HG22 ' A' ' 43' ' ' THR . 74.3 m -72.33 177.33 4.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 108.328 -179.434 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 34.3 p -99.81 -66.94 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.076 . . . . 0.0 110.406 -178.401 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 164.69 -40.82 0.3 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 -178.243 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 48.5 mt -130.0 57.69 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 0.771 . . . . 0.0 109.31 -178.735 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -150.96 148.64 28.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.943 177.172 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.461 ' CG ' ' HB2' ' A' ' 33' ' ' CYS . 0.3 OUTLIER -101.67 -25.23 13.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.611 1.194 . . . . 0.0 109.359 -179.137 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.62 171.95 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 -174.179 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.6 t -137.57 88.19 16.82 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.606 1.191 . . . . 0.0 108.322 -177.144 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 143.22 28.77 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.504 1.792 . . . . 0.0 111.01 177.432 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 -74.97 161.94 29.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.293 177.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 107.984 177.732 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 25.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.438 ' HB3' HD21 ' A' ' 21' ' ' LEU . 8.4 t70 -145.04 27.37 1.29 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 169.392 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.8 t -88.97 126.08 35.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 108.336 -175.758 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.41 -39.78 5.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.033 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.2 m -142.89 152.51 59.07 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 110.036 -178.832 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -41.35 0.69 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.482 1.78 . . . . 0.0 110.989 -178.796 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 48.0 t -59.18 -26.88 65.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 32.3 t-20 -56.84 116.22 12.59 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.335 179.18 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -0.56 10.13 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.497 1.788 . . . . 0.0 110.962 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 27' ' ' CYS . 13.3 t -76.62 -22.87 53.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 177.527 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 43.9 m -89.87 160.71 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.123 . . . . 0.0 108.317 177.032 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 16' ' ' ALA . 13.0 t70 -102.16 15.72 28.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.799 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.597 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 24.98 71.01 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 178.502 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.24 -63.4 0.08 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.429 1.081 . . . . 0.0 109.263 -178.883 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 t -125.6 27.11 6.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.386 -176.199 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.404 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 37.6 t 67.44 11.56 8.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 170.914 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -113.33 161.78 16.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -175.023 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.597 HD22 ' H ' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -75.7 -177.59 3.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -174.12 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.06 166.07 47.46 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 175.525 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.26 5.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.548 1.815 . . . . 0.0 111.0 174.64 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 103.15 -12.1 55.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 -170.15 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -112.63 154.66 25.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.357 177.846 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -146.33 23.37 1.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.316 -175.537 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.412 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.5 OUTLIER -163.53 161.25 23.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 175.636 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.96 -34.46 5.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.566 1.166 . . . . 0.0 109.271 166.7 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 19.5 p-10 -177.36 151.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -177.513 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 161.9 165.24 18.44 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.544 1.153 . . . . 0.0 110.945 179.288 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.3 mt -71.64 -27.55 63.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 0.723 . . . . 0.0 109.306 179.179 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 96.6 m -109.46 39.57 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.556 1.16 . . . . 0.0 108.259 177.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -140.18 135.53 32.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.247 179.317 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 1.0 OUTLIER -147.23 159.77 43.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 176.206 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.477 ' C ' ' O ' ' A' ' 34' ' ' ASP . 3.3 pt20 31.03 57.81 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.317 -177.411 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 m 48.13 46.08 19.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.11 . . . . 0.0 108.26 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.401 ' N ' ' O ' ' A' ' 34' ' ' ASP . 4.5 mtp180 -165.72 -170.45 1.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.36 177.651 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -80.44 169.78 17.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 111.041 174.733 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.523 ' CD ' HG21 ' A' ' 43' ' ' THR . 8.2 ptpt -130.57 158.0 41.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 168.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 tptm -82.32 163.62 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 109.3 -166.325 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -53.49 167.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 173.17 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 9.6 ttm180 77.03 20.19 1.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 110.273 179.539 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.523 HG21 ' CD ' ' A' ' 39' ' ' LYS . 2.9 t -118.59 139.57 51.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.399 173.413 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.3 mm -79.7 119.27 28.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.281 -172.507 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -101.52 -31.11 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 108.266 176.194 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 16.4 tpp180 -152.95 130.97 11.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -178.554 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -78.52 157.93 4.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.282 176.556 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.05 144.0 41.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 26.1 tpt180 -73.01 -28.75 62.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 110.305 176.356 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 151.38 139.69 3.03 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 176.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.4 t70 63.42 20.83 12.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 0.0 109.328 177.138 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.0 m-85 -134.75 155.6 79.28 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 173.156 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 139.4 24.37 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.462 1.77 . . . . 0.0 110.976 170.511 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -59.48 152.72 21.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 177.31 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -98.95 135.22 40.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -177.131 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.0 mtm180 -108.67 163.75 12.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . 0.453 ' HB2' HG22 ' A' ' 43' ' ' THR . 84.7 m -71.44 175.97 5.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 108.288 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 60.6 p -95.68 -50.77 4.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.41 -179.2 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 134.61 -20.82 3.86 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.567 1.167 . . . . 0.0 111.06 179.43 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -142.22 39.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.329 -177.449 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.63 151.33 37.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.002 177.051 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.97 -14.07 16.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -178.602 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.2 168.55 18.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.635 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 11.8 t -143.54 80.65 12.83 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 108.266 -176.554 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 152.34 40.7 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.528 1.804 . . . . 0.0 111.009 174.351 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.55 -177.67 4.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.3 176.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 177.202 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 92.7 m . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.417 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 3.8 m-20 -121.21 18.85 11.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 172.2 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 35.1 m -81.73 142.86 32.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 108.328 -178.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -121.18 13.23 9.63 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.512 1.132 . . . . 0.0 111.014 -179.457 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -163.26 160.09 18.32 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 0.763 . . . . 0.0 109.98 -179.703 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -41.07 0.71 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.031 177.14 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 23.2 t -96.57 40.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.983 -179.906 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.35 124.89 73.46 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 176.39 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 -24.13 13.0 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.504 1.792 . . . . 0.0 111.002 179.346 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.9 t -82.73 -61.43 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 108.303 -175.72 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.9 p -91.53 155.32 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 108.225 -175.778 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -90.2 152.53 21.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.22 177.313 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.07 61.71 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -178.267 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.95 -57.69 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.087 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 8.5 m -83.28 -24.97 32.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 19.0 t 75.96 -0.6 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 108.254 175.276 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.8 mtpt -118.5 114.44 22.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -173.809 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.782 ' HB3' ' HB2' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.21 147.32 5.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 175.569 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -88.8 162.73 37.68 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.255 -169.599 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 117.36 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.538 1.81 . . . . 0.0 110.928 177.406 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 149.27 -41.45 0.84 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -166.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -96.31 172.87 7.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 109.29 167.569 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -88.42 -31.07 19.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.596 1.185 . . . . 0.0 110.37 178.799 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.413 ' SG ' ' O ' ' A' ' 37' ' ' ARG . 20.7 p -170.8 -178.07 2.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 108.224 -177.111 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.782 ' HB2' ' HB3' ' A' ' 21' ' ' LEU . . . -113.44 -60.92 1.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 178.202 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.3 t70 -160.26 151.1 18.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 177.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.467 ' C ' ' H ' ' A' ' 32' ' ' CYS . . . -157.16 16.9 0.37 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.532 1.145 . . . . 0.0 111.059 -177.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.6 mt 59.08 6.4 0.67 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 0.781 . . . . 0.0 109.265 -164.254 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . 0.467 ' H ' ' C ' ' A' ' 30' ' ' GLY . 84.2 m -151.25 25.93 0.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 108.339 -177.342 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.484 ' HB2' ' ND2' ' A' ' 62' ' ' ASN . 3.5 t -137.11 133.04 34.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.335 -174.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.446 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.4 t70 -67.06 179.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.238 175.874 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -79.77 17.76 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.59 1.181 . . . . 0.0 110.258 -177.074 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER 171.73 40.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 108.32 165.368 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 34' ' ' ASP . 1.4 mmm180 -176.71 -174.64 0.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.258 -178.083 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -91.23 150.26 21.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 178.033 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -81.29 -176.23 5.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 179.077 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 71.2 mmtt -112.3 170.78 7.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.368 171.74 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 22.3 ttpt -61.69 168.08 3.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 178.401 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 83.3 mtt-85 71.93 23.03 3.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 110.306 176.196 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -102.7 135.72 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.422 175.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 7.1 mm -81.63 114.1 22.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -175.702 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -102.02 -28.04 12.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 108.287 -178.705 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.72 137.72 26.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -176.047 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.7 mm -88.12 158.61 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.411 1.069 . . . . 0.0 109.335 174.502 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -77.12 150.11 35.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 179.301 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -109.48 16.29 22.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.297 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -162.23 -141.06 3.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 179.389 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -96.12 41.13 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 0.779 . . . . 0.0 109.356 179.758 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -113.56 161.64 26.39 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.567 1.167 . . . . 0.0 111.029 179.746 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.28 26.49 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.578 1.83 . . . . 0.0 111.026 174.164 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 -64.04 158.05 23.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.26 -179.298 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -90.74 136.99 32.71 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.571 1.17 . . . . 0.0 109.285 -176.508 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -109.3 151.21 26.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.32 174.594 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -89.6 -169.05 2.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.075 . . . . 0.0 108.352 -171.035 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.5 p -99.61 -38.01 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.394 176.145 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 115.52 -53.86 0.6 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.145 . . . . 0.0 111.011 177.73 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.755 HD22 ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -80.64 1.84 28.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 109.33 -174.582 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -112.51 154.81 25.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.005 -178.773 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.484 ' ND2' ' HB2' ' A' ' 33' ' ' CYS . 1.5 m120 -104.99 -3.49 23.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.363 177.465 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.24 163.79 19.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 179.478 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.4 t -139.2 92.44 10.7 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.415 1.072 . . . . 0.0 108.306 -175.387 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 133.32 16.31 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.52 1.8 . . . . 0.0 111.026 175.381 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.8 mtt85 -78.12 159.74 28.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.33 179.723 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.0 t90 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.11 . . . . 0.0 108.038 177.6 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 4.1 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.328 -0.989 . . . . 0.0 108.328 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -113.91 17.38 17.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.597 1.186 . . . . 0.0 109.296 179.312 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . 0.429 ' HB3' ' HB3' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.45 176.18 10.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -175.211 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.67 57.04 0.33 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.973 178.835 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.7 m -134.63 121.83 15.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.523 0.778 . . . . 0.0 110.038 175.775 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -42.12 0.55 Allowed 'Trans proline' 0 C--N 1.361 1.232 0 O-C-N 124.464 1.77 . . . . 0.0 110.938 179.218 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 25.2 t -61.36 -27.47 68.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.044 -177.719 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -68.94 117.2 49.21 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 0.0 109.277 -177.476 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -7.45 19.15 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 175.744 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 64.4 m -81.1 -25.71 36.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 108.361 -173.739 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.632 ' HB2' ' HB2' ' A' ' 28' ' ' ALA . 41.2 t -141.26 155.55 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 108.314 -166.099 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.549 ' O ' ' HB3' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 59.11 -173.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 167.915 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.549 ' HB3' ' O ' ' A' ' 15' ' ' ASP . . . 72.78 24.87 2.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -176.894 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.64 -58.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.249 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.496 ' C ' ' H ' ' A' ' 20' ' ' LYS . 10.1 t -160.66 31.61 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.286 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.77 -40.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 108.277 177.84 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.496 ' H ' ' C ' ' A' ' 18' ' ' THR . 70.5 mttt -79.76 -177.28 5.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.026 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.489 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -78.92 148.55 32.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 109.332 -175.634 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 22.7 ptt85 -81.12 159.96 66.85 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.332 171.251 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 118.04 5.13 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.526 1.803 . . . . 0.0 111.04 -172.251 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 116.18 -1.81 20.85 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -170.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -136.66 131.14 33.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.542 0.789 . . . . 0.0 109.273 176.446 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -97.47 -18.82 18.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.267 -176.429 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.1 p -159.95 -179.91 8.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 108.318 -175.439 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.632 ' HB2' ' HB2' ' A' ' 14' ' ' CYS . . . -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.022 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -133.42 143.89 49.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -177.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 171.13 161.55 21.97 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.494 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.3 mt -81.91 -29.41 32.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 0.788 . . . . 0.0 109.268 179.068 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.0 m -109.57 23.12 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 108.354 -176.204 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -138.31 150.32 46.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -176.116 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -86.53 -179.77 6.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 172.902 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.54 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 4.2 pm0 -82.54 45.97 1.02 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 -176.684 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.46 ' HB2' ' O ' ' A' ' 35' ' ' GLN . 0.0 OUTLIER 171.8 -39.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 168.132 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 53.7 mtp180 -134.63 172.41 12.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -174.718 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -65.56 167.31 9.12 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 1.142 . . . . 0.0 110.961 -179.562 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -121.66 -176.92 3.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 175.394 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -103.98 172.25 6.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 -178.601 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.496 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 1.8 ttmm -56.86 169.17 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.338 178.909 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.496 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.9 ttt180 87.55 35.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 110.365 172.469 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -133.79 136.83 44.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.435 1.085 . . . . 0.0 110.42 174.276 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.7 mm -80.69 119.84 31.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.46 -26.89 15.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 108.354 177.061 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -155.92 128.62 7.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.245 178.141 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -83.82 154.66 3.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.525 1.141 . . . . 0.0 109.246 -178.113 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.3 132.13 46.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.59 1.181 . . . . 0.0 109.297 178.891 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.6 84.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 110.275 -179.067 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 150.15 -142.08 9.36 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.423 1.077 . . . . 0.0 111.009 -176.885 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.0 t70 -104.48 43.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 0.797 . . . . 0.0 109.253 -179.326 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -123.49 156.33 64.34 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.983 177.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 142.25 27.66 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.449 1.763 . . . . 0.0 111.033 177.055 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -73.04 153.37 40.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 177.72 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.406 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 13.0 t0 -92.38 127.59 37.92 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 -174.199 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -104.18 151.03 23.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.271 179.629 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 38.8 m -73.46 171.39 13.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.351 -177.88 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.6 t -103.88 -23.63 13.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.415 176.697 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.44 -60.88 0.33 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.596 1.185 . . . . 0.0 110.975 173.081 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.705 HD22 ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -78.32 -1.67 34.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.753 . . . . 0.0 109.298 -167.89 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 2.2 m -116.75 155.39 28.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -101.27 -26.66 13.56 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -175.674 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.41 170.49 14.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -176.703 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.2 t -126.15 84.29 61.9 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.315 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.57 40.14 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.43 1.753 . . . . 0.0 111.007 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 26.2 mtt180 -73.3 157.14 37.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 110.299 179.132 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . 0.406 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 176.02 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.6 m . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.7 m-20 -150.66 35.06 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.3 -179.569 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 43.3 t -114.62 -75.12 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 108.302 -171.28 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 133.05 -36.1 2.2 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 0.0 110.996 -176.289 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.01 157.75 13.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 0.0 110.05 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -41.84 0.59 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.524 1.802 . . . . 0.0 111.004 -177.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 29.5 t -52.51 -28.49 20.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.024 -174.908 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.2 m120 -51.24 121.57 16.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.86 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -5.08 16.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.476 1.777 . . . . 0.0 111.043 176.085 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -74.33 -60.95 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 108.342 -179.732 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.2 p -84.58 175.73 9.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.325 179.032 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -102.02 154.61 18.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.346 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -76.34 -33.5 58.97 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.068 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.432 ' C ' ' OG1' ' A' ' 18' ' ' THR . . . -95.23 10.16 37.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 178.917 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.472 ' C ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -157.1 60.5 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 110.393 -177.574 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 30.0 p -42.85 -26.99 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 108.281 175.906 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' C ' ' A' ' 18' ' ' THR . 49.7 tttm -82.23 117.89 22.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 172.075 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -62.15 164.94 6.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 -165.75 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 38.8 mtm-85 -83.65 165.7 38.4 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 173.743 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.19 5.53 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.454 1.765 . . . . 0.0 110.904 -178.613 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.65 -36.92 2.01 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -169.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.21 142.21 40.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 0.783 . . . . 0.0 109.218 175.202 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.67 -28.4 12.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 110.248 -172.557 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.415 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -157.15 166.87 32.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 108.287 -174.686 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.415 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -108.36 -43.26 4.38 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 178.374 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 44.6 t0 -139.65 147.63 41.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -170.38 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.41 144.55 3.94 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.167 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -63.38 -27.98 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.262 178.493 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.6 m -109.78 40.87 1.81 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 108.264 -176.764 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.5 t -139.86 107.14 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.416 1.072 . . . . 0.0 108.319 -178.728 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 37' ' ' ARG . 4.5 t0 -107.76 139.94 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.242 -177.724 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 45.08 47.19 9.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.147 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 70.54 13.85 7.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 0.0 108.34 167.685 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 34' ' ' ASP . 13.0 mtp180 -143.39 172.84 12.22 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.373 -178.821 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.1 m-85 -71.93 157.68 37.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.357 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.0 pttt -130.53 144.82 51.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 171.72 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.01 178.43 2.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -165.869 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -56.07 177.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 -178.693 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 61.9 mtt85 67.61 36.12 3.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.499 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -119.8 134.91 55.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 174.589 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.0 mm -83.21 116.05 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -174.668 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -99.61 -23.85 14.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 108.267 177.651 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.2 tpm_? -157.98 127.72 5.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.278 178.491 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -83.16 155.45 3.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 176.441 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.72 140.95 35.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -177.925 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 57.8 mmt-85 -109.36 63.1 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 176.096 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.61 -143.91 9.29 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -179.339 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -101.81 43.02 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 0.722 . . . . 0.0 109.258 -178.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -118.66 160.35 40.57 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 179.461 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 134.64 17.98 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.542 1.812 . . . . 0.0 111.042 177.436 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 15.1 p30 -59.71 156.36 14.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.309 177.481 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.526 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 0.9 OUTLIER -97.89 130.9 44.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.589 1.181 . . . . 0.0 109.357 -174.57 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 10.0 mtm180 -110.18 152.59 25.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.455 1.097 . . . . 0.0 110.323 175.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.69 -159.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 108.265 -174.501 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.2 p -115.85 -55.95 2.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 110.377 -178.716 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.8 -24.33 3.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.127 . . . . 0.0 110.955 177.573 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.648 HD13 ' H ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -112.6 26.61 10.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -175.902 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -151.01 152.31 33.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.995 176.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -17.44 16.71 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.536 1.148 . . . . 0.0 109.25 -177.456 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.39 177.33 8.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -175.6 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.5 t -126.93 88.29 54.75 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 108.352 -178.108 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 156.31 42.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.525 1.803 . . . . 0.0 110.958 179.674 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 23.8 mtt-85 -71.91 153.31 41.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.311 -179.406 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . 0.526 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 108.04 178.395 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 58.3 m . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 108.32 -0.992 . . . . 0.0 108.32 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -148.34 28.26 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 109.259 173.59 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 50.8 t -90.96 144.99 25.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.266 -174.824 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.67 -35.63 4.0 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -162.94 158.36 18.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.405 0.709 . . . . 0.0 110.01 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -40.88 0.79 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.502 1.79 . . . . 0.0 111.07 -178.431 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -51.96 -30.74 26.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.053 -177.101 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -60.96 130.04 90.83 Favored Pre-proline 0 C--N 1.323 -0.549 0 O-C-N 124.529 1.143 . . . . 0.0 109.254 179.681 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.98 -5.29 16.61 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.439 1.758 . . . . 0.0 110.946 176.502 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 60.8 m -75.1 -32.62 61.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 108.241 179.746 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 61.5 m -89.69 160.97 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 108.266 179.371 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.566 ' O ' ' C ' ' A' ' 16' ' ' ALA . 11.4 t70 -103.62 15.12 29.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 176.688 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.566 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 27.37 69.01 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.073 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.42 -70.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 1.9 p -99.63 15.88 25.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.413 1.07 . . . . 0.0 110.378 -171.005 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 53.7 t 66.66 8.97 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 108.276 177.287 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 25.7 ttpt -119.76 155.42 32.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.136 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -70.64 169.06 15.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -172.357 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 46.5 mtp85 -83.62 165.18 41.36 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 174.203 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.7 5.01 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.522 1.801 . . . . 0.0 110.986 174.488 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 102.67 18.44 16.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -168.461 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.46 125.17 9.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 109.307 174.494 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -23.4 16.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 -175.672 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -150.52 174.84 12.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 108.282 -177.625 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -93.7 -57.18 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -178.277 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -168.56 163.77 12.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -177.506 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.85 170.53 24.55 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -179.153 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.9 mt -67.29 -26.67 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 178.05 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.6 m -120.67 36.9 4.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 108.257 -178.773 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.4 t -139.01 126.99 22.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 108.278 175.551 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.481 ' O ' ' C ' ' A' ' 35' ' ' GLN . 17.6 t70 -80.1 60.3 3.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -176.795 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.542 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 3.2 pt20 32.51 42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.243 179.823 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 159.3 -53.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 108.274 170.458 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -99.95 -176.56 3.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.337 -179.079 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -95.01 160.94 14.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 111.024 174.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -103.38 -174.88 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.437 1.086 . . . . 0.0 109.312 -176.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.02 162.88 18.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.356 178.077 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.415 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 3.8 ttpm? -55.54 164.72 0.97 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.238 -176.713 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.415 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 23.0 ttt85 80.63 16.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.108 . . . . 0.0 110.368 175.279 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -99.24 133.85 42.94 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.601 1.188 . . . . 0.0 110.436 174.654 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 44.2 mm -77.3 118.13 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.274 -174.707 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.39 -30.48 11.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 108.405 -175.835 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -145.86 147.4 31.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.2 mm -93.91 157.74 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 -179.502 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -118.6 160.69 21.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 178.369 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 23.0 ptt-85 -79.39 128.28 33.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.097 . . . . 0.0 110.282 179.72 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 86.39 -147.38 21.45 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.479 1.112 . . . . 0.0 110.954 175.03 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.7 t70 -94.92 38.29 1.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.514 0.773 . . . . 0.0 109.27 179.258 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -74.58 161.55 77.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.746 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 97.0 1.04 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.547 1.814 . . . . 0.0 111.051 169.292 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.6 m-20 -53.19 154.05 3.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -177.278 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -73.86 147.09 43.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -175.094 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -131.93 149.11 52.53 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -82.46 -171.19 3.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 108.272 -171.547 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.4 p -102.39 -28.93 11.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.372 -179.674 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.5 -41.1 2.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 -179.684 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.715 HD13 ' H ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -100.04 40.43 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.301 -176.678 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.2 m -152.56 154.58 35.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 178.865 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.63 -22.91 14.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 176.17 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.65 166.84 21.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 179.503 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -138.6 96.18 9.71 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 108.283 -175.041 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.53 19.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 176.694 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 47.0 mtt180 -73.31 164.21 27.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.079 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 176.568 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 18.7 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.27 -1.011 . . . . 0.0 108.27 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -104.81 -1.84 25.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.349 172.549 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.65 167.3 14.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 -175.314 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -140.25 25.58 2.62 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.631 1.207 . . . . 0.0 110.995 175.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.5 m -150.15 137.02 11.18 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 -179.293 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.21 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.025 176.273 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 61.3 p -55.63 -28.91 57.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -176.027 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 57.7 t-20 -53.28 114.49 6.13 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.172 . . . . 0.0 109.288 177.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -10.03 20.97 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.414 1.744 . . . . 0.0 111.011 -177.611 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.442 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 55.9 m -78.78 -31.15 45.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 108.292 174.654 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.2 t -93.39 164.2 13.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.398 1.061 . . . . 0.0 108.271 -174.831 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -132.54 159.21 40.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 174.319 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -106.23 36.79 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.391 -174.635 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -101.82 -58.38 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 179.865 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 15.1 t -128.12 13.4 6.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 110.411 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.8 t 76.31 -1.45 2.91 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 108.332 170.008 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 ttpt -112.36 122.06 46.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.336 -174.528 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.518 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -46.53 151.59 0.54 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.779 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.4 mtp85 -90.57 167.94 15.31 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 110.359 -164.685 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 121.32 6.48 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.506 1.793 . . . . 0.0 110.992 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.79 -41.71 1.42 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.497 1.123 . . . . 0.0 110.992 -165.62 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -101.78 143.39 31.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.277 166.15 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -82.87 -22.4 34.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.326 -174.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -160.46 173.12 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.361 178.5 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -75.15 -53.23 9.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 178.634 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -177.42 167.81 2.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -177.592 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 160.4 167.54 21.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.447 1.092 . . . . 0.0 111.024 178.7 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.1 mt -62.47 -29.73 70.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 0.79 . . . . 0.0 109.255 178.51 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 1.8 t -110.24 27.92 9.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 108.29 -178.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.1 t -125.87 120.34 30.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 175.236 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 37' ' ' ARG . 27.3 t70 -73.48 71.33 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.444 1.09 . . . . 0.0 109.265 178.273 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.593 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.3 pt20 31.37 44.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 -179.035 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.593 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.34 -55.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 108.269 169.295 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.494 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.0 mtm180 -95.24 -173.34 2.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 178.309 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.5 m-30 -83.7 164.2 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 177.905 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.7 mmtp -100.74 129.76 46.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 177.853 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 8.2 ptpp? -60.28 155.29 18.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.36 179.773 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 13.7 ttmm -53.65 150.77 6.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 178.157 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 22.6 ttt85 89.93 3.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.315 169.627 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -85.55 144.8 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.424 172.47 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.5 mm -85.84 113.47 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -176.72 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -94.63 -25.34 16.81 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 108.33 177.499 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 45.4 ttm105 -153.53 124.55 7.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 179.704 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -84.99 153.21 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 177.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -100.07 127.86 46.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -178.527 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 5.2 mtm-85 -98.05 131.57 44.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 110.265 171.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 97.06 -138.55 13.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.455 1.097 . . . . 0.0 111.047 -172.409 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -120.12 53.75 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.268 -178.815 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -114.98 157.98 41.95 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.955 174.758 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 129.81 12.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.5 1.79 . . . . 0.0 111.024 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.21 163.83 26.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.391 1.057 . . . . 0.0 109.343 175.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.439 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 20.1 t0 -105.26 137.24 43.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.353 179.466 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.0 mtm180 -109.53 162.0 14.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 179.079 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -74.21 166.6 23.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 108.3 -176.207 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.3 p -107.34 -42.73 4.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.388 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 96.16 32.7 6.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 -179.175 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -159.65 28.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 0.0 109.277 178.458 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -162.68 173.92 13.22 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 109.976 -176.748 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -125.99 9.29 7.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.438 1.086 . . . . 0.0 109.37 175.49 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -95.6 174.29 7.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.362 -177.137 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.7 83.74 14.35 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.323 179.056 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 175.14 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.551 1.816 . . . . 0.0 110.99 -175.001 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 27.4 mtt180 -78.47 156.08 29.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 110.336 174.411 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . 0.439 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 107.981 176.605 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.6 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 32.1 m-20 -153.65 50.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 109.313 178.811 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.5 m -130.39 146.62 51.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 108.253 -177.53 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -98.36 -5.15 57.13 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 178.473 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.6 m -166.4 157.77 11.43 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.963 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.12 -42.27 0.52 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.477 1.778 . . . . 0.0 110.98 177.179 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.1 t -69.43 -14.94 63.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 110.007 -178.063 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.9 t-20 -44.29 110.79 1.07 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.366 178.853 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -13.4 21.21 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.516 1.798 . . . . 0.0 110.919 -175.819 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.7 m -76.94 -31.2 56.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 108.284 -179.377 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 66.4 m -84.72 167.65 15.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 108.313 174.011 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.524 ' O ' ' C ' ' A' ' 16' ' ' ALA . 10.2 t0 -90.41 15.24 11.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 -178.117 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.524 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 31.38 55.88 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 176.917 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -167.46 -55.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.701 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 m -85.8 4.49 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.396 -176.377 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 58.44 16.5 4.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.259 -178.509 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -138.51 155.16 48.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.582 1.176 . . . . 0.0 109.346 -172.866 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -59.19 165.35 2.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -176.165 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.4 mtt85 -87.16 162.14 44.36 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.245 168.623 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 117.83 5.05 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.035 174.438 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 118.58 -14.2 11.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.532 1.145 . . . . 0.0 110.976 -170.453 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.37 139.5 52.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.337 178.071 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.82 2.28 9.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.281 -175.71 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 95.7 m -148.5 149.75 32.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 108.265 -174.307 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -104.55 -37.04 7.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 170.507 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.2 p-10 -177.59 155.65 1.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.38 -179.183 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 158.45 154.04 7.01 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.541 1.15 . . . . 0.0 111.019 178.626 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.2 mt -68.24 -29.03 67.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 0.712 . . . . 0.0 109.294 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -105.53 28.16 7.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 108.35 -178.151 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 m -141.69 150.13 41.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.572 1.17 . . . . 0.0 108.226 175.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -80.48 -179.11 7.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 169.898 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.57 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 1.1 pt20 -80.14 47.51 0.91 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -177.375 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.57 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.32 -32.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 108.325 171.378 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.2 mmm180 -117.15 176.6 5.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.095 . . . . 0.0 110.324 -175.851 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -85.25 177.29 7.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 110.974 175.871 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.44 ' HD3' HG21 ' A' ' 43' ' ' THR . 3.2 ptpt -137.89 167.95 20.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 174.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -105.64 171.84 7.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.349 -170.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.425 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.6 ttpm? -54.97 165.83 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 175.419 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 3.3 tpt180 81.45 13.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 176.083 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.44 HG21 ' HD3' ' A' ' 39' ' ' LYS . 2.2 t -120.22 144.1 47.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 110.42 173.474 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -85.48 120.97 36.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -170.128 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -96.32 -27.49 14.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.295 172.033 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -143.22 123.18 13.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 110.342 179.066 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -85.85 156.0 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.68 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -97.3 142.2 29.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.15 . . . . 0.0 109.263 176.733 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.3 ptp180 -80.08 -21.29 43.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.095 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.534 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.12 146.08 4.26 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.504 1.127 . . . . 0.0 110.95 177.115 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.458 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.9 t70 68.53 15.24 9.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 0.747 . . . . 0.0 109.382 174.122 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.534 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -140.93 151.34 62.28 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.058 174.265 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 147.85 34.15 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.539 1.81 . . . . 0.0 110.945 174.108 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -79.36 154.38 29.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.304 176.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 t70 -99.14 138.88 35.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.37 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -112.06 167.51 10.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -174.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 3.7 m -71.01 179.19 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 108.291 178.684 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.0 p -105.22 -55.0 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.413 178.407 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.98 -32.33 0.61 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.378 1.049 . . . . 0.0 110.981 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -148.19 63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 109.306 -177.428 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -158.53 153.35 24.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 178.003 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -114.89 -0.16 13.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.7 165.85 18.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 177.414 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.0 t -138.89 79.63 26.97 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -176.705 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 157.24 42.7 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.952 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 41.3 mtt180 -72.61 161.08 31.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 176.171 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.01 -179.701 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 99.9 m . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -156.73 42.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 173.549 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . 0.466 ' HA ' ' HB3' ' A' ' 28' ' ' ALA . 2.4 m -109.93 127.32 54.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 108.248 -175.352 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.99 -16.04 79.59 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.514 1.133 . . . . 0.0 111.04 177.623 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.1 m -155.1 149.4 19.53 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 0.74 . . . . 0.0 110.021 178.453 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -42.37 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 178.466 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.7 t -60.03 -23.97 64.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.021 -177.421 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 11.2 t-20 -50.4 118.25 9.17 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 0.0 109.241 179.722 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -7.3 19.04 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.452 1.764 . . . . 0.0 110.985 -176.282 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 57.5 m -79.1 -21.21 47.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -178.725 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -124.85 141.76 51.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 108.336 -172.774 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -85.85 111.42 20.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 172.806 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.18 -22.33 62.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 -177.6 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.67 -52.59 60.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -176.538 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 p -101.23 0.18 37.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -174.56 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 18.5 t 54.64 47.19 23.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 0.0 108.294 179.737 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.3 mtmm -142.88 161.93 36.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.224 179.095 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -83.24 169.91 15.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -173.824 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? -83.37 165.19 41.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 110.34 172.09 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 118.93 5.45 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.551 1.816 . . . . 0.0 111.026 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.07 2.22 55.95 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.933 -172.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.89 139.47 50.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.279 178.692 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -106.75 -32.03 8.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 -173.878 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.85 153.68 16.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 108.269 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.466 ' HB3' ' HA ' ' A' ' 6' ' ' CYS . . . -89.1 -41.72 12.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -176.456 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.9 t0 -168.15 147.02 4.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.574 1.171 . . . . 0.0 109.3 -176.854 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 179.99 -177.15 47.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -176.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 16.7 mt -73.6 -30.24 62.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 0.0 109.283 176.515 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 55.9 m -120.4 34.51 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.34 -179.808 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -162.23 125.62 3.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 108.321 179.326 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -167.17 55.97 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.222 175.197 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -171.97 41.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 177.045 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.3 m 57.27 23.46 8.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -174.366 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -172.34 -172.2 0.91 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -177.197 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -71.26 171.2 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 172.586 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.8 ptpt -133.75 50.61 2.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -178.15 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.0 mptt 60.75 170.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.242 168.545 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 10.9 ttmt -84.35 178.01 7.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 1.083 . . . . 0.0 109.285 170.415 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.417 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.0 ttp85 83.33 33.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 169.793 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 57' ' ' CYS . 0.3 OUTLIER -139.58 152.16 46.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.425 173.13 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . 0.531 ' N ' HD12 ' A' ' 44' ' ' ILE . 1.4 mp -86.17 116.23 28.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -167.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -92.22 -25.45 18.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.098 . . . . 0.0 108.29 179.532 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 29.5 tpt85 -149.34 123.79 9.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 110.249 178.263 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.78 156.09 4.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.239 -178.114 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -87.15 147.41 25.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -73.38 -29.92 62.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 177.539 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.446 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.8 141.52 3.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.557 1.161 . . . . 0.0 110.972 178.111 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.3 t70 63.85 21.19 12.55 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 176.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.446 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.4 m-85 -134.59 154.27 79.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 173.259 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.41 26.92 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.498 1.788 . . . . 0.0 111.005 175.178 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -71.86 156.24 39.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 177.166 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.411 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 2.7 t70 -99.67 129.91 45.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 176.69 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -92.85 163.53 13.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 110.251 -176.203 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -78.72 -169.48 1.76 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 108.245 -169.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . 0.507 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.8 p -144.03 92.15 2.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.458 177.141 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -49.21 -19.68 1.81 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.12 . . . . 0.0 110.958 -179.092 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 71.9 mt -92.08 20.81 5.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 0.796 . . . . 0.0 109.281 -179.698 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . 0.507 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.4 m -166.27 165.1 17.61 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.476 1.11 . . . . 0.0 110.062 -177.086 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -109.83 -17.25 13.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 176.533 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.48 174.78 9.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.345 -176.206 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 10.3 t -124.2 90.54 50.66 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 108.276 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 153.46 41.58 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.519 1.8 . . . . 0.0 111.024 -177.053 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 29.1 mtt180 -73.82 156.12 38.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.132 . . . . 0.0 110.366 178.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . 0.411 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 178.754 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -150.1 41.9 0.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 177.156 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.8 t -139.38 128.33 23.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 108.275 176.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -79.95 -77.01 0.97 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 -178.879 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.6 m -78.88 151.43 76.43 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 110.065 -178.514 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -42.26 0.53 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.508 1.794 . . . . 0.0 110.98 176.703 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.4 p -70.99 -12.13 61.36 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.539 1.149 . . . . 0.0 110.036 -176.455 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.0 t-20 -45.98 116.41 3.4 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.876 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -4.82 15.96 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.468 1.773 . . . . 0.0 110.982 -176.006 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 8.8 t -77.69 -57.1 3.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 -176.316 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 32.1 p -81.66 173.07 12.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 108.258 -174.585 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.563 ' O ' ' C ' ' A' ' 16' ' ' ALA . 5.6 p-10 -88.44 15.73 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.368 -172.222 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.563 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 29.3 62.0 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 175.828 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.94 -65.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 178.451 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 t -95.31 8.09 44.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -175.518 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.0 t 71.88 12.76 6.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 108.325 169.582 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -122.1 150.9 41.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -176.174 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.4 mt -65.07 169.15 5.7 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -176.01 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -88.89 163.02 36.49 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 169.136 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.11 119.93 5.82 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.56 1.821 . . . . 0.0 110.915 -179.342 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 123.28 -24.04 6.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.538 1.149 . . . . 0.0 111.005 -174.644 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -98.28 144.24 27.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.38 -179.124 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -112.51 -10.85 13.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 -176.475 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.6 p -158.07 177.23 11.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.546 1.154 . . . . 0.0 108.303 -176.719 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.25 -45.6 3.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 179.132 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -170.57 160.39 7.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.366 -174.02 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.39 166.16 14.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 110.981 -179.688 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.4 mt -64.05 -30.78 71.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 0.787 . . . . 0.0 109.314 178.915 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.2 m -115.15 41.72 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 108.354 179.675 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.449 ' HB2' ' CG ' ' A' ' 62' ' ' ASN . 10.4 t -142.91 118.39 10.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 108.257 177.571 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.7 t0 -76.38 62.1 1.78 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 176.268 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.489 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.9 pt20 32.72 43.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.009 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 165.42 -47.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 166.04 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.402 ' O ' ' N ' ' A' ' 34' ' ' ASP . 26.1 mmm180 -106.86 170.74 7.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.367 -179.739 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 56.7 m-85 -74.88 161.99 29.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.939 169.798 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.405 ' O ' ' HA2' ' A' ' 59' ' ' GLY . 29.0 mtpt -107.36 112.19 24.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.375 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 58.3 mttp -49.36 160.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -176.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 61.4 tttt -53.35 162.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -177.131 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.506 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 26.1 ttm105 85.26 16.23 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.552 1.157 . . . . 0.0 110.315 178.793 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.454 ' C ' HD12 ' A' ' 44' ' ' ILE . 0.5 OUTLIER -106.72 145.14 32.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 176.171 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . 0.655 ' N ' HD12 ' A' ' 44' ' ' ILE . 2.0 mp -100.12 113.3 35.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -170.449 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -95.11 -19.36 20.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 -176.767 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.6 tpt85 -149.47 120.35 7.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.6 155.98 4.37 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.501 1.126 . . . . 0.0 109.25 179.83 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.59 156.24 24.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 109.206 -178.863 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mmt85 -123.19 57.97 1.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.411 1.069 . . . . 0.0 110.295 178.437 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 163.62 -142.2 7.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.1 . . . . 0.0 110.991 -178.139 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.2 t0 -101.73 43.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.369 -179.12 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -120.64 160.33 44.7 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 179.53 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 150.62 38.11 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 176.597 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 34.3 m-20 -75.79 157.72 33.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 177.472 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -95.1 129.63 42.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 -179.514 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -102.91 154.4 19.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -175.8 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -86.48 -172.44 4.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 108.259 -177.752 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 43.8 p -106.06 -34.18 7.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.383 179.567 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . 0.405 ' HA2' ' O ' ' A' ' 39' ' ' LYS . . . 89.08 26.71 25.47 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.019 -176.379 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 68.3 mt -140.68 16.82 2.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.325 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.06 153.68 24.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.378 1.049 . . . . 0.0 110.007 -177.438 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.449 ' CG ' ' HB2' ' A' ' 33' ' ' CYS . 0.6 OUTLIER -93.68 -15.71 25.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -178.127 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -78.91 174.78 11.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -178.099 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 13.1 t -121.7 98.07 46.0 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.301 -178.257 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 136.06 20.06 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.456 1.766 . . . . 0.0 110.982 178.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 36.5 mtt180 -72.72 159.51 33.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.281 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 176.714 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.0 m . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 44.8 t0 -124.91 34.62 4.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.403 1.064 . . . . 0.0 109.341 -179.356 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -136.53 -86.57 0.33 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.294 176.518 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.75 -56.57 0.48 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 178.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.3 m -86.24 146.39 42.38 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 110.054 -176.923 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.07 -42.28 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.494 1.786 . . . . 0.0 110.962 177.297 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.8 p -89.33 39.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.022 -174.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -95.54 114.8 64.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 173.923 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -12.88 21.62 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.484 1.781 . . . . 0.0 110.986 -176.907 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 82.3 m -82.11 -27.97 32.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.34 177.578 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 4.2 t -98.71 151.4 20.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.359 -178.137 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -81.01 121.42 26.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 109.296 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -77.0 -30.01 55.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.103 . . . . 0.0 109.243 -172.626 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.12 -50.51 47.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -176.172 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.3 m -88.16 -17.78 30.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.405 -178.885 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 21.3 t 70.7 8.15 6.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 108.274 179.252 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.5 tmtt? -127.77 133.0 49.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -175.087 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 pp -60.99 133.44 56.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -174.917 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 19.2 mtt-85 -85.57 163.38 44.61 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.304 -177.571 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 119.3 5.61 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -178.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 153.12 -35.47 0.77 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.555 1.159 . . . . 0.0 110.938 -171.432 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -102.3 157.32 16.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 0.78 . . . . 0.0 109.31 173.329 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -83.7 -28.53 28.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 110.281 176.873 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.9 p -165.0 164.51 20.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 108.262 175.417 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -101.46 -46.43 4.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -176.76 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.9 p-10 -148.78 162.8 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 0.0 109.339 -176.621 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 152.04 175.71 23.99 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 110.975 177.87 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.9 mt -81.25 -27.31 35.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 0.795 . . . . 0.0 109.305 179.506 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 90.5 m -112.55 35.49 3.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.467 1.104 . . . . 0.0 108.323 178.212 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 43.6 t -139.77 129.61 24.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 108.278 -179.399 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.47 ' O ' ' C ' ' A' ' 35' ' ' GLN . 3.5 t70 -146.37 162.71 37.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 178.606 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.47 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.5 pt20 32.34 55.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.288 179.756 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 5.3 m 54.33 40.68 31.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 108.319 169.56 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -171.93 -171.14 0.84 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -83.9 142.83 30.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.965 177.441 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.4 ptpt -99.19 146.12 26.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 171.362 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.6 175.56 10.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -162.767 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -55.95 174.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 40.6 mtt85 63.67 43.03 5.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.308 -179.122 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.402 HG22 ' HB2' ' A' ' 57' ' ' CYS . 1.7 t -141.47 136.81 31.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.376 174.182 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 30.8 mm -81.5 122.74 36.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.73 -27.42 13.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 108.356 179.578 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.5 ttt85 -157.61 154.94 29.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.343 -179.367 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 6.0 mm -97.73 155.67 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.236 177.626 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.16 146.53 29.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 109.36 -179.341 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 3.4 mmp_? -94.32 -38.85 10.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 179.2 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -91.13 -144.16 12.35 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.568 1.167 . . . . 0.0 110.951 177.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -100.06 41.62 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.505 0.768 . . . . 0.0 109.338 -179.503 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.14 161.31 23.36 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.155 . . . . 0.0 110.945 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.09 22.41 Favored 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.541 1.811 . . . . 0.0 110.992 174.839 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -52.47 149.02 6.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 177.273 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -87.82 138.59 31.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -175.895 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 13.2 mtm-85 -103.94 160.24 14.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.318 178.268 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . 0.402 ' HB2' HG22 ' A' ' 43' ' ' THR . 94.8 m -73.23 178.09 4.7 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 108.271 176.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 14.2 p -102.1 -39.85 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 178.796 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 105.1 11.99 28.5 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.478 1.112 . . . . 0.0 111.038 178.84 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 pp -151.18 29.16 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.306 176.22 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -151.14 153.28 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.012 -178.08 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -102.95 -19.13 14.72 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.7 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.95 169.1 17.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.266 -177.774 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.9 t -138.16 87.24 16.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 108.339 -177.496 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.65 28.08 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.773 . . . . 0.0 111.002 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 14.9 mtt85 -72.99 159.15 34.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.355 179.178 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.9 t90 . . . . . 0 C--N 1.323 -0.575 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 177.173 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.665 ' HB2' HD21 ' A' ' 21' ' ' LEU . 5.1 m-20 -123.6 29.37 6.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 175.771 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -162.94 174.75 11.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 108.24 179.58 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -161.11 61.34 0.29 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.615 1.197 . . . . 0.0 111.007 177.528 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.6 m -156.32 131.79 5.53 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.943 178.656 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -43.94 0.36 Allowed 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.52 1.8 . . . . 0.0 110.988 177.315 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.0 p -61.12 -29.49 69.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 110.009 -173.172 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 45.6 t-20 -63.7 113.39 9.74 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.6 1.187 . . . . 0.0 109.303 -176.388 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -4.7 15.79 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.591 1.837 . . . . 0.0 111.034 -178.581 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.521 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 77.3 m -77.67 -35.2 52.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 108.359 -176.604 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.1 p -136.9 173.45 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -163.355 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 56.77 -173.16 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 167.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 65.77 25.24 11.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.261 -178.312 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.85 -58.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.395 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.468 ' C ' ' H ' ' A' ' 20' ' ' LYS . 8.8 t -160.12 32.05 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.385 -178.049 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.11 -44.92 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 108.312 174.896 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.468 ' H ' ' C ' ' A' ' 18' ' ' THR . 1.4 ttpt -79.9 -173.48 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -167.65 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.665 HD21 ' HB2' ' A' ' 5' ' ' ASP . 0.5 OUTLIER -76.61 149.21 36.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 0.0 109.272 -175.8 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -83.23 161.79 56.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.295 179.918 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 118.5 5.29 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 115.29 -12.09 19.37 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 -169.094 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -121.98 128.55 51.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 0.765 . . . . 0.0 109.321 178.016 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -91.53 -12.14 35.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.293 -176.433 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.73 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 108.243 -177.528 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -110.43 -55.42 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 174.908 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -174.9 169.48 3.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 -176.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 151.07 -173.61 30.51 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 178.399 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 18.0 mt -72.28 -32.62 66.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 0.0 109.294 -179.849 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 78.9 m -121.45 18.2 11.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 108.246 -176.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.46 ' SG ' ' HB2' ' A' ' 62' ' ' ASN . 1.3 m -130.52 122.17 27.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.107 . . . . 0.0 108.271 177.822 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' ARG . 1.4 t70 -74.42 -178.39 3.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.351 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.7 OUTLIER -78.51 53.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.387 -179.169 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 152.76 -29.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 168.679 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 34' ' ' ASP . 4.6 ttp180 -129.35 -167.86 1.85 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 110.253 -176.03 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -89.71 167.77 12.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.155 . . . . 0.0 111.018 177.772 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -108.35 107.75 18.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 0.0 109.33 -179.6 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.2 mtpp -52.25 166.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 179.231 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.488 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.0 ttmm -53.59 164.6 0.5 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -177.044 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.488 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 38.7 ttt180 82.53 16.66 0.36 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.439 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -102.74 134.12 46.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 110.409 174.739 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 18.3 mm -86.46 113.28 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -176.517 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -100.8 -21.5 15.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 108.328 177.842 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.4 ttm180 -147.3 121.26 9.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.28 178.681 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.84 156.85 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.272 179.155 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.04 132.83 34.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.34 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.89 65.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 178.831 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 158.54 -143.29 9.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.56 1.163 . . . . 0.0 110.944 -178.749 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.1 t70 -103.33 43.44 1.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 0.769 . . . . 0.0 109.297 -179.389 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -116.82 160.4 36.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.975 179.646 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 140.38 25.39 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.417 1.746 . . . . 0.0 110.992 177.661 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -63.24 157.91 21.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.401 1.063 . . . . 0.0 109.317 178.7 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -103.7 124.87 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -177.009 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.0 mtm180 -100.87 159.97 14.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 -177.464 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.36 -174.13 3.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 108.334 -176.919 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.6 p -99.26 -41.18 7.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.675 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 94.79 27.89 10.8 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.958 -178.114 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 41.1 mt -135.81 12.84 3.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.805 . . . . 0.0 109.302 178.059 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.01 165.82 33.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 110.092 -176.498 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.46 ' HB2' ' SG ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -97.63 -20.88 17.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 178.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.42 168.8 13.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.124 . . . . 0.0 109.332 -176.011 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.8 t -127.28 89.04 52.63 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 108.27 -176.207 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.14 25.44 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 110.99 -179.171 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 13.5 mtt85 -75.99 168.8 19.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 179.532 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 108.019 174.15 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 95.6 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 23.8 m-20 -153.04 32.48 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 169.87 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.59 138.26 33.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 108.351 -173.745 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -96.6 -36.16 5.18 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.117 . . . . 0.0 110.945 177.784 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.3 t -161.09 146.85 11.03 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.98 179.71 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -42.76 0.46 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.519 1.799 . . . . 0.0 111.012 177.854 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.1 t -62.35 -29.91 70.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 110.051 -177.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 64.0 t-20 -65.02 119.32 57.51 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 177.836 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 53.39 3.31 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.442 1.759 . . . . 0.0 111.018 177.532 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 90.1 m -133.17 5.89 3.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.406 1.066 . . . . 0.0 108.328 174.885 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 t -147.82 152.2 37.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 108.291 -166.743 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -116.26 139.79 50.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 173.465 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -98.86 36.43 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.135 . . . . 0.0 109.269 -176.418 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -103.8 -55.44 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.782 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' A' ' 19' ' ' CYS . 2.1 p -113.31 14.36 19.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 1.166 . . . . 0.0 110.369 -177.207 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.415 ' HB3' ' O ' ' A' ' 18' ' ' THR . 52.4 t 71.33 4.07 4.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 108.329 175.26 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 179.07 4.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.414 1.071 . . . . 0.0 109.284 -175.429 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.465 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.5 OUTLIER -80.57 166.45 21.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 109.261 -175.16 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -87.07 161.48 46.6 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 110.273 175.617 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 118.62 5.32 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.512 1.796 . . . . 0.0 110.955 -176.205 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 110.06 2.63 29.96 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -172.692 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -131.78 132.49 43.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.776 . . . . 0.0 109.29 176.638 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -91.42 -31.48 16.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 -178.67 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.48 177.87 9.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 176.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -93.89 -53.47 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 0.0 109.258 -176.819 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -173.42 142.82 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 -175.484 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.512 ' HA3' ' ND2' ' A' ' 62' ' ' ASN . . . -155.6 16.39 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -173.639 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.6 mt 61.06 4.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 0.786 . . . . 0.0 109.253 -169.182 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . 0.493 ' H ' ' C ' ' A' ' 30' ' ' GLY . 68.2 m -149.77 25.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.302 -179.645 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.73 133.04 53.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.591 1.182 . . . . 0.0 108.29 -179.631 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . 0.498 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.3 t70 -78.47 65.08 3.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.322 -174.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 5.8 pt20 31.75 42.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 110.313 178.756 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 154.96 -52.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.304 173.783 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.1 -165.93 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 110.296 -178.177 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.5 m-30 -88.46 167.03 13.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.526 1.141 . . . . 0.0 110.954 172.604 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.7 mtpt -106.76 -175.22 2.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 -173.653 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.1 ttmt -115.77 155.85 27.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 171.552 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 43.7 tttt -51.41 168.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 178.595 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.1 mtt180 73.95 24.99 1.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.237 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -104.59 141.06 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.386 173.438 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 39.8 mm -86.07 120.35 35.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -175.734 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -102.93 -27.75 12.44 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.255 -179.675 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.66 143.64 25.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -176.727 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.5 mm -90.09 158.49 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 178.545 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -78.15 149.32 33.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.306 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.54 -27.09 55.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 174.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.48 138.57 2.96 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 176.932 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.8 t70 62.3 22.33 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 0.785 . . . . 0.0 109.263 177.904 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -134.12 157.29 77.97 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 111.049 173.57 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.79 27.4 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.5 1.79 . . . . 0.0 111.035 170.276 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -66.39 148.81 51.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.275 177.872 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -72.94 137.42 45.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 109.311 -177.844 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 61.2 mtm180 -112.99 147.47 37.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 174.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.27 -169.22 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.085 . . . . 0.0 108.302 -175.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 74.3 p -100.59 -22.25 15.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 110.434 178.578 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 97.73 -56.52 1.15 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.41 1.069 . . . . 0.0 111.041 -178.69 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 97.4 mt -88.15 39.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 0.769 . . . . 0.0 109.3 -177.538 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -152.21 150.25 29.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.023 174.85 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.512 ' ND2' ' HA3' ' A' ' 30' ' ' GLY . 0.1 OUTLIER -106.4 -5.76 18.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.33 -176.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.13 163.33 27.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 171.586 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -142.74 92.96 6.94 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.277 -173.677 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 128.96 11.91 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.492 1.785 . . . . 0.0 111.018 173.469 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 25.8 mtt-85 -79.37 159.01 27.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -176.219 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.3 t90 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 107.995 174.101 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -102.75 -5.82 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -179.218 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -157.13 174.65 15.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 108.322 -178.749 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.72 81.33 0.23 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.561 1.163 . . . . 0.0 110.923 -177.639 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -159.68 124.08 2.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.772 . . . . 0.0 110.043 175.898 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -43.2 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.613 1.849 . . . . 0.0 110.996 177.727 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 26.5 t -62.99 -28.0 69.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.056 -177.72 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 47.5 t-20 -72.58 115.9 44.22 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.537 1.148 . . . . 0.0 109.248 179.406 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 -12.49 21.67 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.489 1.784 . . . . 0.0 111.002 -178.348 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 21.7 m -79.83 -17.43 53.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 108.337 -178.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.567 ' SG ' ' HB1' ' A' ' 28' ' ' ALA . 64.1 m -121.84 154.5 36.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 108.293 -171.676 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.555 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 53.31 -164.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.319 156.573 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.555 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 63.58 29.21 15.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.375 1.047 . . . . 0.0 109.298 178.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.45 -57.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.0 t -159.03 31.22 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.402 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.19 -1.19 2.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 108.28 174.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.69 166.46 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 -170.211 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 6.4 mt -60.25 162.82 5.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.319 -179.665 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.0 mtt85 -87.59 161.38 45.32 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 173.652 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 118.26 5.19 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.534 1.808 . . . . 0.0 111.021 179.191 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 113.78 -15.29 21.69 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.443 1.089 . . . . 0.0 111.029 -172.648 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.7 124.15 41.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 0.777 . . . . 0.0 109.305 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 38.3 tp60 -91.82 -26.6 18.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -174.929 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 31.9 p -153.72 178.75 9.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.285 -175.758 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB1' ' SG ' ' A' ' 14' ' ' CYS . . . -123.86 -57.67 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.233 -176.001 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -144.44 149.25 35.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.24 173.06 27.19 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.473 1.108 . . . . 0.0 111.028 178.555 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.8 mt -80.46 -30.34 37.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 0.732 . . . . 0.0 109.331 179.143 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 71.5 m -114.66 38.81 3.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 108.285 179.779 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.3 t -141.3 131.13 24.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 108.347 178.861 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -80.72 -177.73 6.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.9 OUTLIER -78.15 52.43 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.182 . . . . 0.0 110.294 -178.347 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.6 m 153.01 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 108.27 164.664 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 74.5 mtp180 -134.46 173.82 11.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.347 -173.757 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -66.83 135.93 54.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.944 178.043 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -90.96 -179.14 5.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.31 175.571 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 60.2 mttp -99.25 160.8 14.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.293 -176.634 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.436 ' O ' ' HB2' ' A' ' 42' ' ' ARG . 9.8 ttmt -60.73 -174.11 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.341 174.189 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.436 ' HB2' ' O ' ' A' ' 41' ' ' LYS . 6.2 mtp180 74.77 39.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 176.242 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -145.31 147.35 32.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 172.869 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 28.8 mm -80.17 116.49 24.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.075 . . . . 0.0 109.318 -172.797 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.67 -31.86 12.49 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.449 1.093 . . . . 0.0 108.259 177.069 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -151.3 124.34 8.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.363 -176.454 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.8 155.53 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 176.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -79.19 148.7 32.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.328 -179.517 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -80.97 -19.61 43.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 177.107 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.536 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 146.92 146.06 4.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 177.049 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.482 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.3 t70 69.26 14.66 8.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 0.0 109.238 174.905 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 6.1 m-85 -143.01 154.78 62.18 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 110.999 172.118 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 148.2 35.19 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.555 1.818 . . . . 0.0 111.014 170.434 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.16 156.58 17.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 176.544 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 t70 -101.38 135.7 42.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.278 -179.535 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 63.8 mtm180 -88.55 169.07 12.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.274 178.027 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -77.0 -170.42 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 108.306 -172.83 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . 0.478 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.1 p -142.37 88.15 2.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 110.384 176.284 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . 0.444 ' C ' ' O ' ' A' ' 58' ' ' THR . . . -34.93 -42.65 0.36 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.593 1.183 . . . . 0.0 111.002 -174.748 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 82.3 mt -87.7 33.6 0.71 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 0.775 . . . . 0.0 109.344 -172.713 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . 0.478 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.2 m -163.79 154.64 15.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.087 . . . . 0.0 110.034 177.183 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.53 -18.63 14.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.041 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.55 169.54 15.26 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 -179.886 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.1 t -138.17 84.71 19.97 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 108.304 -177.108 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 144.52 30.22 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.519 1.799 . . . . 0.0 111.019 173.725 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -78.01 -177.24 4.91 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 110.337 177.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.8 t90 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 107.974 176.678 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 20.47 12.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 178.118 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -135.01 -73.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.334 -179.653 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.55 30.51 32.87 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.558 1.161 . . . . 0.0 110.984 -176.695 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.8 m -150.6 141.35 14.64 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.541 0.789 . . . . 0.0 109.978 -179.277 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -42.79 0.46 Allowed 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.524 1.802 . . . . 0.0 110.944 176.233 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -58.33 -27.2 63.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.948 -176.66 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -53.62 114.18 5.9 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.172 . . . . 0.0 109.373 178.732 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -16.35 20.2 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.502 1.791 . . . . 0.0 110.989 -175.915 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.3 m -77.62 -42.1 36.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -173.088 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 17.1 p -112.58 177.34 4.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.247 179.34 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -129.86 -173.35 3.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -176.49 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.28 -38.22 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.429 1.081 . . . . 0.0 109.31 177.247 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.87 -3.59 58.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.248 -178.36 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.444 ' C ' ' N ' ' A' ' 20' ' ' LYS . 1.7 t -158.84 59.57 0.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.515 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 4.9 t -55.55 -14.67 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 108.286 178.258 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.444 ' N ' ' C ' ' A' ' 18' ' ' THR . 4.1 mptp? -80.46 101.97 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 175.004 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.661 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -62.9 159.77 16.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.059 . . . . 0.0 109.301 -177.421 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.86 172.16 4.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -163.888 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 118.83 5.42 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.471 1.774 . . . . 0.0 111.054 179.103 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 143.05 -40.95 1.2 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.45 1.094 . . . . 0.0 110.997 -167.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.65 155.93 16.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 0.0 109.292 168.459 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -87.6 -20.63 26.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.352 178.896 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -164.38 173.12 12.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.551 1.157 . . . . 0.0 108.299 -179.176 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.539 ' HB2' ' HB3' ' A' ' 21' ' ' LEU . . . -100.24 -40.07 7.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 176.18 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 179.91 161.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 172.16 -179.84 43.52 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.467 1.104 . . . . 0.0 110.967 178.576 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 39.5 mt -68.77 -28.68 67.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.765 . . . . 0.0 109.335 177.383 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 77.7 m -120.11 34.72 5.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 108.29 177.252 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 10.8 t -156.06 115.31 3.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 108.312 177.07 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -157.07 53.8 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 18.0 pt20 -171.01 33.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 176.04 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 23.8 m 53.57 28.54 7.95 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 108.236 -170.814 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -170.13 -173.2 1.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.262 179.791 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 46.6 m-85 -75.73 159.82 30.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 110.982 177.63 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -122.73 145.31 48.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 174.343 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.8 ptmm? -67.91 170.14 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -165.179 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.7 tttt -59.21 178.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 179.756 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 25.0 mmm180 64.93 45.24 3.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 176.669 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.58 HG22 ' HB2' ' A' ' 57' ' ' CYS . 13.6 t -144.45 149.07 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.39 167.612 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . 0.661 HG21 HD13 ' A' ' 47' ' ' ILE . 23.9 mm -85.58 126.91 40.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 -168.902 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.9 p -99.08 -25.62 14.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.504 1.128 . . . . 0.0 108.368 177.163 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.8 tpt85 -157.43 147.79 20.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.345 178.78 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.661 HD13 HG21 ' A' ' 44' ' ' ILE . 4.3 mm -93.89 159.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.313 177.406 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -91.29 133.74 35.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 176.74 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 32.5 ptt180 -82.04 -17.75 45.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.297 -178.426 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -123.0 -143.51 6.4 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 0.0 111.012 -179.49 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -97.65 40.65 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.786 . . . . 0.0 109.296 -179.385 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -104.33 159.42 29.38 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.498 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 117.57 4.96 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.476 1.777 . . . . 0.0 110.979 177.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -52.45 151.67 3.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.368 176.076 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.401 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 15.8 t0 -92.68 135.17 34.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 -175.367 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -100.19 160.45 14.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.242 -179.262 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . 0.58 ' HB2' HG22 ' A' ' 43' ' ' THR . 11.9 m -74.76 179.91 4.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 108.343 -179.521 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 49.9 p -115.98 -57.41 2.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.422 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 116.16 -5.43 19.85 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.527 1.142 . . . . 0.0 110.969 -178.063 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -125.94 17.44 7.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 178.634 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -155.4 154.16 31.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.936 179.71 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.32 -10.48 17.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.275 178.614 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -80.49 175.96 10.2 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -176.251 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 38.5 t -138.45 84.9 18.59 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 108.303 -178.492 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.79 . . . . 0.0 111.008 -178.478 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.6 mtt180 -75.57 154.4 36.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.232 177.131 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . 0.401 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 175.057 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.3 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -157.55 37.77 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 178.553 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -115.63 -82.85 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 108.268 -179.288 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.53 -40.71 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.453 1.095 . . . . 0.0 111.079 -177.636 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.4 m -146.8 145.59 23.36 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 0.0 110.026 177.892 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.19 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.533 1.807 . . . . 0.0 110.985 178.182 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.4 p -59.47 -28.69 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.046 -174.015 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -57.39 143.28 74.53 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.249 -178.599 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -9.48 20.72 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.988 179.503 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.452 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 47.7 m -76.61 -32.96 58.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 108.296 -179.886 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.0 t -109.16 161.55 15.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 108.308 -175.438 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -101.8 130.41 48.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 173.737 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.89 -19.82 61.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.261 -175.738 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.68 -61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -175.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.0 m -92.6 -13.8 29.12 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 110.393 -172.068 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 13.4 t 69.18 16.81 8.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 108.301 -179.697 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.6 mtpm? -109.58 153.2 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.504 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.0 mt -65.14 161.02 19.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.16 . . . . 0.0 109.322 -176.493 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.6 mtt-85 -82.76 156.95 67.53 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 110.313 167.787 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 116.75 4.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.483 1.781 . . . . 0.0 111.022 -178.097 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.48 -22.51 7.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.577 1.173 . . . . 0.0 110.932 -170.172 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -104.52 133.49 49.3 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 -177.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -92.98 -36.89 12.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -176.147 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -166.54 160.11 14.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 108.286 179.262 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.56 -48.46 5.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.256 -171.684 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -162.34 139.9 8.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.318 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.427 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -155.14 18.64 0.54 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.47 1.106 . . . . 0.0 111.024 -177.663 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.2 mt 55.27 12.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.36 -170.468 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . 0.427 ' N ' ' C ' ' A' ' 30' ' ' GLY . 54.0 m -150.78 -37.8 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.097 . . . . 0.0 108.31 -173.641 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 11.6 t -80.66 152.95 28.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 108.298 170.466 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -86.17 -175.16 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 176.64 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.569 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.7 50.51 0.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.255 -178.922 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.569 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 158.67 -32.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.334 162.222 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 54.2 mtp85 -137.34 170.96 15.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -178.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.39 161.0 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -172.805 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.2 mtpt -99.39 -172.37 2.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 177.369 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 26.3 mmtp -109.71 170.7 7.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 169.439 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.43 ' O ' ' HB2' ' A' ' 42' ' ' ARG . 10.7 ttmt -55.04 174.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.293 176.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.43 ' HB2' ' O ' ' A' ' 41' ' ' LYS . 8.8 mtt-85 74.54 18.87 2.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 110.298 176.604 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -103.49 134.72 46.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 177.16 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 41.6 mm -89.7 116.58 31.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -176.038 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -98.22 -18.95 18.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 108.228 179.067 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -155.68 124.15 5.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.249 177.618 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -79.5 157.96 4.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 178.639 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -75.91 151.65 37.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 178.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -26.72 46.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 110.34 175.317 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.457 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.31 139.82 3.17 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 177.083 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 35.4 t70 63.97 19.68 11.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 0.762 . . . . 0.0 109.37 177.22 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.457 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 8.2 m-85 -134.13 157.41 77.67 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.96 172.863 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 145.55 31.48 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.476 1.777 . . . . 0.0 110.961 171.834 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 52.5 m-20 -73.23 154.17 40.34 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 178.127 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.464 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 3.9 t0 -93.39 122.08 35.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -175.924 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -103.02 153.12 20.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 110.33 -178.551 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.44 -170.12 2.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 108.334 -176.146 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . 0.445 ' HG1' ' HG ' ' A' ' 61' ' ' SER . 3.1 p -99.33 -21.73 15.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.099 . . . . 0.0 110.39 178.6 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 109.94 -49.99 0.81 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.572 1.17 . . . . 0.0 111.005 -179.683 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 45.4 mt -96.74 41.79 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 0.767 . . . . 0.0 109.304 -175.318 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . 0.445 ' HG ' ' HG1' ' A' ' 58' ' ' THR . 0.9 OUTLIER -134.02 153.29 51.88 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.508 1.13 . . . . 0.0 109.99 -179.371 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.402 ' ND2' ' HA3' ' A' ' 30' ' ' GLY . 12.5 t-20 -117.6 -3.1 11.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 176.28 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.68 164.99 12.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.359 173.189 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.7 t -122.47 90.02 49.48 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.159 . . . . 0.0 108.34 -179.357 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.5 26.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.489 1.784 . . . . 0.0 111.012 -179.75 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 mmt-85 -78.29 161.03 27.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.239 179.612 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' TRP . . . . . 0.464 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 108.069 175.736 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.59 150.67 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 0.763 . . . . 0.0 110.325 175.88 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 -144.18 25.82 1.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 176.69 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 67.2 m -60.8 120.76 10.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.263 175.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 14.8 t70 -164.21 48.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 175.762 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 19.3 t -148.29 153.54 38.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 108.284 -176.457 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.24 34.06 2.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.53 1.144 . . . . 0.0 110.981 178.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.5 t -155.77 129.36 4.54 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.445 0.732 . . . . 0.0 110.013 178.235 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -43.66 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.455 1.766 . . . . 0.0 111.037 175.833 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 t -63.3 -28.17 69.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.983 -175.411 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -51.64 118.37 11.26 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.746 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -5.73 17.14 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.461 1.769 . . . . 0.0 110.955 179.334 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 71.1 m -78.32 -20.23 51.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 108.283 178.186 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.78 168.49 12.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.327 -171.208 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -124.98 140.77 52.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 174.808 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -101.17 39.22 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.59 1.181 . . . . 0.0 109.312 -177.198 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -109.3 -56.76 2.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.307 -179.708 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 m -122.22 12.49 10.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 110.378 -176.372 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.8 t 57.65 62.32 2.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.285 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 mttt -142.99 170.25 16.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 175.173 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -84.42 168.78 15.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -83.96 165.1 41.06 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.331 175.136 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 118.32 5.22 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.493 1.786 . . . . 0.0 111.004 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 101.08 7.38 50.09 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -170.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.71 128.27 40.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.307 176.895 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.2 tp-100 -98.63 -28.05 13.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 -175.708 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 23.7 p -155.41 174.81 14.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 108.247 -175.128 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.32 -60.06 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -174.792 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.66 157.62 5.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -176.619 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 170.1 -173.27 44.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 179.839 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 32.7 mt -74.59 -26.72 60.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.777 . . . . 0.0 109.283 179.655 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.0 m -123.97 18.26 9.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 108.247 -175.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.2 t -128.35 126.98 41.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.575 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -75.08 -178.51 3.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 175.899 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -79.01 50.95 1.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.088 . . . . 0.0 110.284 -178.296 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.39 -35.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 108.275 169.244 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -128.94 175.75 8.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 -171.041 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -69.39 163.7 24.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 177.405 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -101.65 177.35 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 175.922 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 67.0 mttm -107.53 165.85 11.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.283 178.476 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 52.6 tttt -54.49 164.31 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 178.406 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 27.2 mtt85 73.53 19.63 3.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 176.196 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -93.39 131.12 38.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.414 173.834 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.4 mm -74.78 106.8 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 -178.208 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -99.59 -25.86 14.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 108.325 -175.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 -156.65 156.13 32.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.333 178.282 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.0 mm -96.89 158.96 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 176.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.1 156.84 33.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.144 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mtt85 -91.79 -26.45 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 175.603 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.512 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 153.58 142.81 3.54 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 177.883 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 36.2 t70 66.53 15.95 10.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.295 176.607 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.512 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 7.9 m-85 -137.97 154.68 74.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.143 . . . . 0.0 110.984 173.372 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 158.21 42.11 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.449 1.762 . . . . 0.0 110.973 171.113 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -53.74 150.94 6.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 177.465 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.62 121.43 39.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -175.627 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mtp180 -110.6 153.51 25.07 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 -177.417 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.89 -175.58 5.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 108.307 -176.194 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.8 p -99.25 -29.45 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 178.686 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.8 30.54 10.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 177.004 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -148.52 27.79 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 175.815 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -155.63 162.05 40.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -178.819 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -97.96 -25.76 14.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 177.265 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.14 166.25 23.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -178.602 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -124.24 103.41 32.82 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 108.297 -177.498 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 137.59 22.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.458 1.767 . . . . 0.0 111.047 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.9 mmt180 -74.15 154.14 39.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -174.899 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -70.44 96.37 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 108.02 176.436 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 67.4 m-80 -61.39 105.55 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.325 176.248 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 54.8 t0 -77.87 80.15 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.774 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 31.9 tp . . . . . 0 C--N 1.37 1.467 0 C-N-CA 126.152 1.781 . . . . 0.0 113.099 171.024 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -124.48 164.82 18.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 0.741 . . . . 0.0 110.298 -179.018 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 59.83 -179.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.283 -179.825 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 65.5 m -50.93 124.5 11.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 108.235 177.531 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -124.8 27.57 6.76 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 176.091 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -157.08 164.03 38.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 108.292 -177.429 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.42 36.07 1.2 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.04 178.355 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 73.4 m -140.4 112.24 7.17 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.586 0.815 . . . . 0.0 109.994 178.479 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -41.42 0.67 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.523 1.802 . . . . 0.0 111.025 179.915 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 52.2 p -59.95 -28.18 67.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.017 -179.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 24.1 t-20 -70.44 115.24 32.98 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -9.26 20.65 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.539 1.81 . . . . 0.0 111.003 -176.298 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.423 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 99.0 m -80.86 -10.27 59.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 -174.675 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.3 p -153.61 170.85 19.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.544 1.153 . . . . 0.0 108.319 -175.646 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 t0 58.2 -162.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 170.847 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . 61.78 28.83 17.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 -178.755 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.85 -59.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.103 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.9 t -155.35 29.47 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.118 . . . . 0.0 110.415 -171.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 19' ' ' CYS . 42.0 t 56.92 27.83 13.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 108.304 171.637 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.5 tttm -138.06 157.4 46.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.314 -174.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 66.7 mt -50.36 157.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.456 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.08 164.32 39.3 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 172.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.13 5.53 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.474 1.776 . . . . 0.0 110.996 179.246 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.01 0.71 56.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.927 -173.294 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -116.45 116.6 27.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.275 178.616 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.53 -19.41 21.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 110.36 -174.106 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 16.4 p -158.09 160.04 36.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 108.234 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -132.02 15.55 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -176.844 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 31.7 t70 -173.49 151.34 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -178.511 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.74 142.82 5.06 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.415 1.072 . . . . 0.0 111.015 176.617 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.4 mt -66.02 -29.61 70.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 0.727 . . . . 0.0 109.35 176.904 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.1 m -100.44 32.71 2.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 108.298 177.73 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 30.5 t -136.24 126.84 27.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.297 179.18 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.5 t70 -70.42 -178.07 1.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 172.128 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.603 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.24 53.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.646 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.74 -32.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 108.326 168.803 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.485 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.9 mtm105 -126.9 176.94 6.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -174.327 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -68.67 169.74 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 179.89 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.7 mmtp -92.73 178.34 5.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 177.342 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 19.6 tptm -107.93 142.99 37.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 174.341 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.572 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 18.2 ttmm -45.34 143.05 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.615 1.197 . . . . 0.0 109.278 178.147 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.572 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 50.4 ttt180 92.34 -2.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.291 174.385 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -67.11 143.12 56.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.39 1.056 . . . . 0.0 110.417 170.469 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.2 mm -82.82 118.79 31.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.205 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -99.43 -31.76 11.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 108.302 -179.708 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.94 159.84 24.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 1.168 . . . . 0.0 110.304 179.26 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.1 mm -96.01 157.42 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 178.11 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -83.69 139.17 32.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.488 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.62 74.03 1.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.339 177.426 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 157.26 -140.25 6.99 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -176.693 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -107.52 20.93 18.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 0.752 . . . . 0.0 109.312 -179.411 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -95.06 161.56 27.85 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.946 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 144.92 30.75 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.454 1.765 . . . . 0.0 111.044 175.69 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.8 p30 -56.82 157.66 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.132 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -93.47 133.33 36.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -177.447 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.07 162.96 13.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.314 -176.432 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 64.9 m -85.87 164.79 17.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 108.275 -179.524 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 81.7 p -97.17 -23.92 15.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.468 1.105 . . . . 0.0 110.428 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.89 15.24 81.0 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.54 1.15 . . . . 0.0 111.002 -176.07 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 74.1 mt -135.57 20.68 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 0.798 . . . . 0.0 109.324 -179.492 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -158.2 164.57 36.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 178.629 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -18.82 14.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 178.219 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.13 170.11 17.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.351 -175.531 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.9 t -134.49 90.13 24.99 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 108.28 -177.576 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 136.74 20.87 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.536 1.808 . . . . 0.0 111.023 178.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 -73.33 154.4 40.12 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.499 1.125 . . . . 0.0 110.269 -179.572 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.52 92.67 1.92 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.012 -179.201 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.8 t-20 -161.8 108.27 1.34 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 178.741 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 24.3 t0 -91.38 60.51 4.16 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 177.744 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 30.3 tp . . . . . 0 C--N 1.37 1.469 0 CA-C-O 123.894 1.806 . . . . 0.0 111.921 -172.469 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 52.6 mp0 -90.8 148.06 22.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 0.0 110.259 -179.498 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 54.66 70.36 0.63 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.676 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 60.5 m -79.36 148.42 32.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 108.243 175.204 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -152.0 56.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 178.475 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.6 m -106.64 143.61 34.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.155 . . . . 0.0 108.245 -174.096 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -100.35 -24.38 9.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.019 171.579 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.2 m -160.41 152.9 17.4 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.518 0.775 . . . . 0.0 109.964 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -41.45 0.66 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.772 . . . . 0.0 111.012 177.364 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.5 p -61.31 -25.17 66.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -178.208 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 -51.39 125.44 26.42 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.214 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 -11.41 21.37 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 0.0 110.934 -179.362 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -76.69 -60.48 2.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -178.373 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.5 151.77 25.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 108.213 176.793 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.479 ' HB3' HG22 ' A' ' 18' ' ' THR . 0.3 OUTLIER -120.26 158.04 27.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 178.837 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.29 -25.39 23.95 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -177.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.14 -1.04 51.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 176.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.528 ' O ' ' N ' ' A' ' 20' ' ' LYS . 2.0 t -166.5 64.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 110.409 -179.608 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.482 ' C ' ' O ' ' A' ' 18' ' ' THR . 24.3 p -35.85 -32.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 108.23 179.835 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 18' ' ' THR . 4.6 ttpt -77.2 114.14 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 178.618 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.1 mp -58.12 161.85 3.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 -161.478 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -83.32 164.0 47.61 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 177.694 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 116.98 4.76 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.408 1.741 . . . . 0.0 110.998 174.541 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.56 -13.65 9.36 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -165.212 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -137.51 109.65 7.27 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 0.757 . . . . 0.0 109.244 175.131 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.07 0.88 35.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.086 . . . . 0.0 110.307 -171.226 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -158.4 171.62 19.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 108.269 -175.533 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -103.45 -40.63 6.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 177.724 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 47.5 t0 -173.81 156.35 2.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.285 -178.167 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 166.53 153.89 8.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.54 1.15 . . . . 0.0 110.911 178.773 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -65.58 -29.15 69.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.535 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 88.2 m -107.04 34.61 3.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 108.296 179.069 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.461 ' HB2' ' CG ' ' A' ' 62' ' ' ASN . 42.9 t -142.68 126.26 16.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.262 178.547 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.5 ' O ' ' C ' ' A' ' 35' ' ' GLN . 54.8 t0 -75.2 66.44 1.7 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 177.079 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.5 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.7 pt20 31.68 48.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.288 177.74 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 0.9 OUTLIER 165.28 -51.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 108.296 164.518 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 34' ' ' ASP . 88.8 mtm180 -116.03 170.04 8.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 23.7 m-85 -60.97 173.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 111.096 175.903 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.486 ' CD ' HG21 ' A' ' 43' ' ' THR . 16.8 ptpt -137.93 166.01 25.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.418 1.074 . . . . 0.0 109.261 171.824 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.84 171.82 10.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.532 1.145 . . . . 0.0 109.348 -166.054 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.6 ttmt -58.47 177.73 0.13 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.435 1.084 . . . . 0.0 109.276 175.694 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 76.4 mtp180 61.52 42.21 11.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 177.392 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.486 HG21 ' CD ' ' A' ' 39' ' ' LYS . 2.6 t -139.74 135.63 33.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.606 1.191 . . . . 0.0 110.398 174.126 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.5 mm -79.09 120.7 30.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -170.507 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.22 -28.83 12.44 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 108.264 175.338 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.84 128.79 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.333 179.19 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.39 156.54 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 177.016 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.37 150.19 27.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.852 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 1.9 ptt180 -103.68 24.64 10.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.325 -179.07 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -171.71 -142.27 3.65 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -97.24 40.7 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 0.771 . . . . 0.0 109.334 -179.283 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.531 ' CG ' ' HB3' ' A' ' 70' ' ' LEU . 5.2 m-85 -110.01 159.92 30.07 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 179.61 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 128.61 11.67 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.437 1.756 . . . . 0.0 111.046 178.855 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 36.1 m-20 -64.09 155.27 31.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -92.82 133.84 35.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -178.388 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 mtm180 -108.68 159.83 16.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 110.241 178.587 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . 0.431 ' HB2' HG22 ' A' ' 43' ' ' THR . 74.3 m -72.33 177.33 4.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 108.328 -179.434 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 34.3 p -99.81 -66.94 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.076 . . . . 0.0 110.406 -178.401 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 164.69 -40.82 0.3 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 -178.243 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 48.5 mt -130.0 57.69 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 0.771 . . . . 0.0 109.31 -178.735 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -150.96 148.64 28.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.943 177.172 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.461 ' CG ' ' HB2' ' A' ' 33' ' ' CYS . 0.3 OUTLIER -101.67 -25.23 13.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.611 1.194 . . . . 0.0 109.359 -179.137 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.62 171.95 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 -174.179 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.6 t -137.57 88.19 16.82 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.606 1.191 . . . . 0.0 108.322 -177.144 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 143.22 28.77 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.504 1.792 . . . . 0.0 111.01 177.432 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 -74.97 161.94 29.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.293 177.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -79.41 96.45 6.04 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 107.984 177.732 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.5 t-20 -50.89 144.06 9.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 109.346 178.501 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 21.2 t70 51.1 83.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -177.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.531 ' HB3' ' CG ' ' A' ' 52' ' ' PHE . 81.1 mt . . . . . 0 C--N 1.366 1.317 0 CA-C-O 124.382 2.039 . . . . 0.0 109.994 171.745 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.944 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -162.94 148.21 11.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 0.0 110.316 179.848 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 44.8 42.37 5.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.571 1.169 . . . . 0.0 110.378 177.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 25.9 m -59.11 123.85 18.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 108.341 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.438 ' HB3' HD21 ' A' ' 21' ' ' LEU . 8.4 t70 -145.04 27.37 1.29 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 169.392 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.8 t -88.97 126.08 35.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 108.336 -175.758 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.41 -39.78 5.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.033 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.2 m -142.89 152.51 59.07 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 110.036 -178.832 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -41.35 0.69 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.482 1.78 . . . . 0.0 110.989 -178.796 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 48.0 t -59.18 -26.88 65.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 32.3 t-20 -56.84 116.22 12.59 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.335 179.18 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -0.56 10.13 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.497 1.788 . . . . 0.0 110.962 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 27' ' ' CYS . 13.3 t -76.62 -22.87 53.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 177.527 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 43.9 m -89.87 160.71 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.123 . . . . 0.0 108.317 177.032 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 16' ' ' ALA . 13.0 t70 -102.16 15.72 28.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.799 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.597 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 24.98 71.01 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 178.502 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.24 -63.4 0.08 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.429 1.081 . . . . 0.0 109.263 -178.883 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 t -125.6 27.11 6.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.386 -176.199 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.404 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 37.6 t 67.44 11.56 8.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 170.914 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -113.33 161.78 16.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -175.023 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.597 HD22 ' H ' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -75.7 -177.59 3.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -174.12 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.06 166.07 47.46 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 175.525 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.26 5.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.548 1.815 . . . . 0.0 111.0 174.64 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 103.15 -12.1 55.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 -170.15 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -112.63 154.66 25.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.357 177.846 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -146.33 23.37 1.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.316 -175.537 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.412 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.5 OUTLIER -163.53 161.25 23.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 175.636 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.96 -34.46 5.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.566 1.166 . . . . 0.0 109.271 166.7 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 19.5 p-10 -177.36 151.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -177.513 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 161.9 165.24 18.44 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.544 1.153 . . . . 0.0 110.945 179.288 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.3 mt -71.64 -27.55 63.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 0.723 . . . . 0.0 109.306 179.179 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 96.6 m -109.46 39.57 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.556 1.16 . . . . 0.0 108.259 177.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -140.18 135.53 32.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.247 179.317 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 1.0 OUTLIER -147.23 159.77 43.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 176.206 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.477 ' C ' ' O ' ' A' ' 34' ' ' ASP . 3.3 pt20 31.03 57.81 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.317 -177.411 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 m 48.13 46.08 19.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.11 . . . . 0.0 108.26 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.401 ' N ' ' O ' ' A' ' 34' ' ' ASP . 4.5 mtp180 -165.72 -170.45 1.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.36 177.651 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -80.44 169.78 17.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 111.041 174.733 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.523 ' CD ' HG21 ' A' ' 43' ' ' THR . 8.2 ptpt -130.57 158.0 41.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 168.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 tptm -82.32 163.62 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 109.3 -166.325 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -53.49 167.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 173.17 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 9.6 ttm180 77.03 20.19 1.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 110.273 179.539 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.523 HG21 ' CD ' ' A' ' 39' ' ' LYS . 2.9 t -118.59 139.57 51.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.399 173.413 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.3 mm -79.7 119.27 28.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.281 -172.507 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -101.52 -31.11 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 108.266 176.194 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 16.4 tpp180 -152.95 130.97 11.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -178.554 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -78.52 157.93 4.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.282 176.556 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -76.05 144.0 41.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 26.1 tpt180 -73.01 -28.75 62.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 110.305 176.356 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 151.38 139.69 3.03 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 176.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.4 t70 63.42 20.83 12.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 0.0 109.328 177.138 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.0 m-85 -134.75 155.6 79.28 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 173.156 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 139.4 24.37 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.462 1.77 . . . . 0.0 110.976 170.511 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -59.48 152.72 21.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 177.31 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -98.95 135.22 40.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -177.131 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.0 mtm180 -108.67 163.75 12.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . 0.453 ' HB2' HG22 ' A' ' 43' ' ' THR . 84.7 m -71.44 175.97 5.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 108.288 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 60.6 p -95.68 -50.77 4.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.41 -179.2 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 134.61 -20.82 3.86 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.567 1.167 . . . . 0.0 111.06 179.43 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -142.22 39.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.329 -177.449 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.63 151.33 37.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.002 177.051 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.97 -14.07 16.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -178.602 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.2 168.55 18.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.635 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 11.8 t -143.54 80.65 12.83 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 108.266 -176.554 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 152.34 40.7 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.528 1.804 . . . . 0.0 111.009 174.351 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.55 -177.67 4.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.3 176.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -94.42 99.31 11.53 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 177.202 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 22.1 m120 -63.07 103.08 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 178.185 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -101.63 26.43 7.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 178.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.365 1.271 0 CA-C-O 124.031 1.872 . . . . 0.0 111.524 -176.186 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -154.02 138.59 16.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 0.749 . . . . 0.0 110.241 179.458 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 62.4 -179.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 -179.001 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 92.7 m 66.74 120.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 108.296 179.285 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.417 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 3.8 m-20 -121.21 18.85 11.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 172.2 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 35.1 m -81.73 142.86 32.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 108.328 -178.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -121.18 13.23 9.63 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.512 1.132 . . . . 0.0 111.014 -179.457 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -163.26 160.09 18.32 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 0.763 . . . . 0.0 109.98 -179.703 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -41.07 0.71 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.031 177.14 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 23.2 t -96.57 40.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.983 -179.906 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.35 124.89 73.46 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 176.39 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 -24.13 13.0 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.504 1.792 . . . . 0.0 111.002 179.346 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.9 t -82.73 -61.43 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 108.303 -175.72 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.9 p -91.53 155.32 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 108.225 -175.778 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -90.2 152.53 21.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.22 177.313 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.07 61.71 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -178.267 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.95 -57.69 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.087 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 8.5 m -83.28 -24.97 32.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 19.0 t 75.96 -0.6 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 108.254 175.276 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.8 mtpt -118.5 114.44 22.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -173.809 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.782 ' HB3' ' HB2' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.21 147.32 5.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 175.569 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -88.8 162.73 37.68 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.255 -169.599 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 117.36 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.538 1.81 . . . . 0.0 110.928 177.406 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 149.27 -41.45 0.84 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -166.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -96.31 172.87 7.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 109.29 167.569 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -88.42 -31.07 19.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.596 1.185 . . . . 0.0 110.37 178.799 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.413 ' SG ' ' O ' ' A' ' 37' ' ' ARG . 20.7 p -170.8 -178.07 2.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 108.224 -177.111 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.782 ' HB2' ' HB3' ' A' ' 21' ' ' LEU . . . -113.44 -60.92 1.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 178.202 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.3 t70 -160.26 151.1 18.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 177.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.467 ' C ' ' H ' ' A' ' 32' ' ' CYS . . . -157.16 16.9 0.37 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.532 1.145 . . . . 0.0 111.059 -177.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.6 mt 59.08 6.4 0.67 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 0.781 . . . . 0.0 109.265 -164.254 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . 0.467 ' H ' ' C ' ' A' ' 30' ' ' GLY . 84.2 m -151.25 25.93 0.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 108.339 -177.342 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.484 ' HB2' ' ND2' ' A' ' 62' ' ' ASN . 3.5 t -137.11 133.04 34.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.335 -174.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.446 ' N ' ' O ' ' A' ' 37' ' ' ARG . 2.4 t70 -67.06 179.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.238 175.874 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -79.77 17.76 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.59 1.181 . . . . 0.0 110.258 -177.074 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER 171.73 40.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 108.32 165.368 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 34' ' ' ASP . 1.4 mmm180 -176.71 -174.64 0.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.258 -178.083 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -91.23 150.26 21.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 178.033 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -81.29 -176.23 5.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 179.077 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 71.2 mmtt -112.3 170.78 7.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.368 171.74 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 22.3 ttpt -61.69 168.08 3.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 178.401 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 83.3 mtt-85 71.93 23.03 3.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 110.306 176.196 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -102.7 135.72 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.422 175.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 7.1 mm -81.63 114.1 22.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -175.702 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -102.02 -28.04 12.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 108.287 -178.705 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.72 137.72 26.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -176.047 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.7 mm -88.12 158.61 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.411 1.069 . . . . 0.0 109.335 174.502 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -77.12 150.11 35.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 179.301 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -109.48 16.29 22.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.297 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -162.23 -141.06 3.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 179.389 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -96.12 41.13 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 0.779 . . . . 0.0 109.356 179.758 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -113.56 161.64 26.39 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.567 1.167 . . . . 0.0 111.029 179.746 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.28 26.49 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.578 1.83 . . . . 0.0 111.026 174.164 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 -64.04 158.05 23.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.26 -179.298 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -90.74 136.99 32.71 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.571 1.17 . . . . 0.0 109.285 -176.508 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -109.3 151.21 26.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.32 174.594 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -89.6 -169.05 2.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.075 . . . . 0.0 108.352 -171.035 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.5 p -99.61 -38.01 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.394 176.145 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 115.52 -53.86 0.6 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.533 1.145 . . . . 0.0 111.011 177.73 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.755 HD22 ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -80.64 1.84 28.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 109.33 -174.582 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -112.51 154.81 25.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.005 -178.773 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.484 ' ND2' ' HB2' ' A' ' 33' ' ' CYS . 1.5 m120 -104.99 -3.49 23.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.363 177.465 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.24 163.79 19.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 179.478 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.4 t -139.2 92.44 10.7 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.415 1.072 . . . . 0.0 108.306 -175.387 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 133.32 16.31 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.52 1.8 . . . . 0.0 111.026 175.381 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 17.8 mtt85 -78.12 159.74 28.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.33 179.723 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.0 t90 -74.57 96.69 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.11 . . . . 0.0 108.038 177.6 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -137.08 127.57 26.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.239 175.026 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 12.7 t0 -65.97 139.75 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.567 1.167 . . . . 0.0 109.307 179.403 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.8 tt . . . . . 0 C--N 1.367 1.328 0 CA-C-O 124.537 2.113 . . . . 0.0 110.626 -176.327 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 49.9 tt0 -68.04 132.7 47.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 0.0 110.248 -179.484 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -141.27 178.21 7.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.299 -179.829 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 4.1 m -60.39 117.46 5.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 108.328 176.509 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -113.91 17.38 17.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.597 1.186 . . . . 0.0 109.296 179.312 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . 0.429 ' HB3' ' HB3' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.45 176.18 10.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -175.211 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.67 57.04 0.33 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.973 178.835 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.7 m -134.63 121.83 15.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.523 0.778 . . . . 0.0 110.038 175.775 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -42.12 0.55 Allowed 'Trans proline' 0 C--N 1.361 1.232 0 O-C-N 124.464 1.77 . . . . 0.0 110.938 179.218 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 25.2 t -61.36 -27.47 68.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.044 -177.719 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -68.94 117.2 49.21 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 0.0 109.277 -177.476 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -7.45 19.15 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 175.744 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 64.4 m -81.1 -25.71 36.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 108.361 -173.739 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.632 ' HB2' ' HB2' ' A' ' 28' ' ' ALA . 41.2 t -141.26 155.55 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 108.314 -166.099 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.549 ' O ' ' HB3' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 59.11 -173.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 167.915 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.549 ' HB3' ' O ' ' A' ' 15' ' ' ASP . . . 72.78 24.87 2.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -176.894 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -153.64 -58.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.249 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.496 ' C ' ' H ' ' A' ' 20' ' ' LYS . 10.1 t -160.66 31.61 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.286 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 79.77 -40.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 108.277 177.84 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.496 ' H ' ' C ' ' A' ' 18' ' ' THR . 70.5 mttt -79.76 -177.28 5.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.026 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.489 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -78.92 148.55 32.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 109.332 -175.634 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 22.7 ptt85 -81.12 159.96 66.85 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.332 171.251 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 118.04 5.13 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.526 1.803 . . . . 0.0 111.04 -172.251 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 116.18 -1.81 20.85 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -170.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -136.66 131.14 33.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.542 0.789 . . . . 0.0 109.273 176.446 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -97.47 -18.82 18.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.267 -176.429 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.1 p -159.95 -179.91 8.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 108.318 -175.439 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.632 ' HB2' ' HB2' ' A' ' 14' ' ' CYS . . . -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.022 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -133.42 143.89 49.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -177.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 171.13 161.55 21.97 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.494 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.3 mt -81.91 -29.41 32.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 0.788 . . . . 0.0 109.268 179.068 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 87.0 m -109.57 23.12 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 108.354 -176.204 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -138.31 150.32 46.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -176.116 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -86.53 -179.77 6.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 172.902 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.54 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 4.2 pm0 -82.54 45.97 1.02 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 -176.684 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.46 ' HB2' ' O ' ' A' ' 35' ' ' GLN . 0.0 OUTLIER 171.8 -39.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 168.132 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 53.7 mtp180 -134.63 172.41 12.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -174.718 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -65.56 167.31 9.12 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 1.142 . . . . 0.0 110.961 -179.562 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -121.66 -176.92 3.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 175.394 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -103.98 172.25 6.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 -178.601 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.496 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 1.8 ttmm -56.86 169.17 0.53 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.338 178.909 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.496 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.9 ttt180 87.55 35.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 110.365 172.469 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -133.79 136.83 44.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.435 1.085 . . . . 0.0 110.42 174.276 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.7 mm -80.69 119.84 31.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.46 -26.89 15.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 108.354 177.061 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -155.92 128.62 7.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.245 178.141 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -83.82 154.66 3.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.525 1.141 . . . . 0.0 109.246 -178.113 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.3 132.13 46.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.59 1.181 . . . . 0.0 109.297 178.891 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.6 84.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 110.275 -179.067 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 150.15 -142.08 9.36 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.423 1.077 . . . . 0.0 111.009 -176.885 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.0 t70 -104.48 43.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 0.797 . . . . 0.0 109.253 -179.326 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -123.49 156.33 64.34 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.983 177.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 142.25 27.66 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.449 1.763 . . . . 0.0 111.033 177.055 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -73.04 153.37 40.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 177.72 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.406 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 13.0 t0 -92.38 127.59 37.92 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 -174.199 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -104.18 151.03 23.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.271 179.629 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 38.8 m -73.46 171.39 13.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.351 -177.88 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.6 t -103.88 -23.63 13.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.415 176.697 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.44 -60.88 0.33 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.596 1.185 . . . . 0.0 110.975 173.081 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.705 HD22 ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -78.32 -1.67 34.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.753 . . . . 0.0 109.298 -167.89 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 2.2 m -116.75 155.39 28.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -101.27 -26.66 13.56 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -175.674 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.41 170.49 14.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -176.703 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.2 t -126.15 84.29 61.9 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.315 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.57 40.14 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.43 1.753 . . . . 0.0 111.007 -179.267 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 26.2 mtt180 -73.3 157.14 37.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 110.299 179.132 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.406 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -74.58 96.26 2.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 176.02 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -51.74 124.27 12.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 175.89 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.1 t0 -79.91 76.62 6.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.106 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 32.9 tp . . . . . 0 C--N 1.37 1.462 0 C-N-CA 126.275 1.83 . . . . 0.0 113.052 171.561 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -64.17 99.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 0.759 . . . . 0.0 110.328 -179.818 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 56.9 30.99 18.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 110.354 -178.252 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.6 m -139.45 156.03 47.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 108.296 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.7 m-20 -150.66 35.06 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.3 -179.569 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 43.3 t -114.62 -75.12 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 108.302 -171.28 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 133.05 -36.1 2.2 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 0.0 110.996 -176.289 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.01 157.75 13.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 0.0 110.05 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -41.84 0.59 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.524 1.802 . . . . 0.0 111.004 -177.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 29.5 t -52.51 -28.49 20.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.024 -174.908 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.2 m120 -51.24 121.57 16.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.86 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -5.08 16.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.476 1.777 . . . . 0.0 111.043 176.085 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -74.33 -60.95 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 108.342 -179.732 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.2 p -84.58 175.73 9.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.325 179.032 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -102.02 154.61 18.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.346 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -76.34 -33.5 58.97 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.068 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.432 ' C ' ' OG1' ' A' ' 18' ' ' THR . . . -95.23 10.16 37.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 178.917 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.472 ' C ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -157.1 60.5 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 110.393 -177.574 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 30.0 p -42.85 -26.99 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 108.281 175.906 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' C ' ' A' ' 18' ' ' THR . 49.7 tttm -82.23 117.89 22.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 172.075 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -62.15 164.94 6.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 -165.75 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 38.8 mtm-85 -83.65 165.7 38.4 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 173.743 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 119.19 5.53 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.454 1.765 . . . . 0.0 110.904 -178.613 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.65 -36.92 2.01 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -169.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.21 142.21 40.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 0.783 . . . . 0.0 109.218 175.202 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.67 -28.4 12.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 110.248 -172.557 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.415 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -157.15 166.87 32.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 108.287 -174.686 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.415 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -108.36 -43.26 4.38 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 178.374 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 44.6 t0 -139.65 147.63 41.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -170.38 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.41 144.55 3.94 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.167 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -63.38 -27.98 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.262 178.493 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.6 m -109.78 40.87 1.81 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 108.264 -176.764 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.5 t -139.86 107.14 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.416 1.072 . . . . 0.0 108.319 -178.728 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 37' ' ' ARG . 4.5 t0 -107.76 139.94 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.242 -177.724 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 45.08 47.19 9.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.147 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 70.54 13.85 7.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 0.0 108.34 167.685 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 34' ' ' ASP . 13.0 mtp180 -143.39 172.84 12.22 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.373 -178.821 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.1 m-85 -71.93 157.68 37.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.357 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.0 pttt -130.53 144.82 51.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 171.72 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.01 178.43 2.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -165.869 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -56.07 177.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 -178.693 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 61.9 mtt85 67.61 36.12 3.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.499 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -119.8 134.91 55.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 174.589 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 8.0 mm -83.21 116.05 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -174.668 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -99.61 -23.85 14.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 108.267 177.651 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.2 tpm_? -157.98 127.72 5.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.278 178.491 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -83.16 155.45 3.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 176.441 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.72 140.95 35.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -177.925 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 57.8 mmt-85 -109.36 63.1 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 176.096 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.61 -143.91 9.29 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -179.339 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -101.81 43.02 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 0.722 . . . . 0.0 109.258 -178.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -118.66 160.35 40.57 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 179.461 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 134.64 17.98 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.542 1.812 . . . . 0.0 111.042 177.436 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 15.1 p30 -59.71 156.36 14.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.309 177.481 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.526 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 0.9 OUTLIER -97.89 130.9 44.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.589 1.181 . . . . 0.0 109.357 -174.57 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 10.0 mtm180 -110.18 152.59 25.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.455 1.097 . . . . 0.0 110.323 175.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.69 -159.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 108.265 -174.501 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 82.2 p -115.85 -55.95 2.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 110.377 -178.716 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.8 -24.33 3.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.127 . . . . 0.0 110.955 177.573 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.648 HD13 ' H ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -112.6 26.61 10.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -175.902 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -151.01 152.31 33.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.995 176.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -17.44 16.71 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.536 1.148 . . . . 0.0 109.25 -177.456 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.39 177.33 8.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -175.6 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.5 t -126.93 88.29 54.75 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 108.352 -178.108 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 156.31 42.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.525 1.803 . . . . 0.0 110.958 179.674 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 23.8 mtt-85 -71.91 153.31 41.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.311 -179.406 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.526 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -79.96 98.05 7.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 108.04 178.395 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 27.9 m120 -56.58 149.46 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 174.173 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.35 112.28 4.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 109.35 -179.827 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.367 1.364 0 CA-C-O 124.078 1.894 . . . . 0.0 110.942 172.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 41.5 tt0 -78.16 141.54 38.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 0.759 . . . . 0.0 110.295 178.817 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -159.11 68.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 178.821 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 58.3 m -58.06 122.27 12.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 108.32 -179.649 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -148.34 28.26 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 109.259 173.59 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 50.8 t -90.96 144.99 25.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.266 -174.824 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.67 -35.63 4.0 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -162.94 158.36 18.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.405 0.709 . . . . 0.0 110.01 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -40.88 0.79 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.502 1.79 . . . . 0.0 111.07 -178.431 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -51.96 -30.74 26.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.053 -177.101 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -60.96 130.04 90.83 Favored Pre-proline 0 C--N 1.323 -0.549 0 O-C-N 124.529 1.143 . . . . 0.0 109.254 179.681 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.98 -5.29 16.61 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.439 1.758 . . . . 0.0 110.946 176.502 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 60.8 m -75.1 -32.62 61.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 108.241 179.746 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 61.5 m -89.69 160.97 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 108.266 179.371 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.566 ' O ' ' C ' ' A' ' 16' ' ' ALA . 11.4 t70 -103.62 15.12 29.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 176.688 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.566 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 27.37 69.01 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.073 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.42 -70.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 1.9 p -99.63 15.88 25.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.413 1.07 . . . . 0.0 110.378 -171.005 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 53.7 t 66.66 8.97 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 108.276 177.287 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 25.7 ttpt -119.76 155.42 32.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 -173.136 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -70.64 169.06 15.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -172.357 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 46.5 mtp85 -83.62 165.18 41.36 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 174.203 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.7 5.01 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.522 1.801 . . . . 0.0 110.986 174.488 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 102.67 18.44 16.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -168.461 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.46 125.17 9.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 109.307 174.494 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -23.4 16.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 -175.672 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -150.52 174.84 12.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 108.282 -177.625 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -93.7 -57.18 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -178.277 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -168.56 163.77 12.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -177.506 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.85 170.53 24.55 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -179.153 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.9 mt -67.29 -26.67 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 178.05 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.6 m -120.67 36.9 4.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 108.257 -178.773 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.4 t -139.01 126.99 22.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 108.278 175.551 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.481 ' O ' ' C ' ' A' ' 35' ' ' GLN . 17.6 t70 -80.1 60.3 3.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -176.795 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.542 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 3.2 pt20 32.51 42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.243 179.823 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 159.3 -53.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 108.274 170.458 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -99.95 -176.56 3.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.337 -179.079 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -95.01 160.94 14.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 111.024 174.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -103.38 -174.88 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.437 1.086 . . . . 0.0 109.312 -176.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.02 162.88 18.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.356 178.077 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.415 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 3.8 ttpm? -55.54 164.72 0.97 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.238 -176.713 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.415 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 23.0 ttt85 80.63 16.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.108 . . . . 0.0 110.368 175.279 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -99.24 133.85 42.94 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.601 1.188 . . . . 0.0 110.436 174.654 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 44.2 mm -77.3 118.13 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.274 -174.707 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.39 -30.48 11.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 108.405 -175.835 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -145.86 147.4 31.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 8.2 mm -93.91 157.74 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 -179.502 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -118.6 160.69 21.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 178.369 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 23.0 ptt-85 -79.39 128.28 33.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.097 . . . . 0.0 110.282 179.72 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 86.39 -147.38 21.45 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.479 1.112 . . . . 0.0 110.954 175.03 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 27.7 t70 -94.92 38.29 1.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.514 0.773 . . . . 0.0 109.27 179.258 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -74.58 161.55 77.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.746 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 97.0 1.04 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.547 1.814 . . . . 0.0 111.051 169.292 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 65.6 m-20 -53.19 154.05 3.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -177.278 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -73.86 147.09 43.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -175.094 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -131.93 149.11 52.53 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -82.46 -171.19 3.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 108.272 -171.547 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.4 p -102.39 -28.93 11.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.372 -179.674 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 107.5 -41.1 2.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 -179.684 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.715 HD13 ' H ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -100.04 40.43 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.301 -176.678 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.2 m -152.56 154.58 35.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 178.865 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.63 -22.91 14.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 176.17 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.65 166.84 21.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 179.503 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -138.6 96.18 9.71 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 108.283 -175.041 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.53 19.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 176.694 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 47.0 mtt180 -73.31 164.21 27.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.079 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -73.89 88.85 1.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 176.568 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.417 ' CG ' ' H ' ' A' ' 69' ' ' ASP . 36.4 t30 41.39 -148.73 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.559 1.162 . . . . 0.0 109.314 -177.053 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.417 ' H ' ' CG ' ' A' ' 68' ' ' ASN . 2.2 m-20 -108.68 129.88 55.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.078 . . . . 0.0 109.282 179.673 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.428 HD13 ' HA ' ' A' ' 70' ' ' LEU . 4.1 mm? . . . . . 0 C--N 1.369 1.455 0 CA-C-O 124.78 2.229 . . . . 0.0 109.896 -153.309 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.043 0 N-CA-C 110.93 -0.868 . . . . 0.0 110.93 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -154.9 159.42 40.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 0.762 . . . . 0.0 110.346 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 51.6 mt-10 -80.71 143.98 32.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.271 -178.343 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 18.7 m -141.42 124.28 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 108.27 178.746 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -104.81 -1.84 25.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.349 172.549 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.65 167.3 14.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 -175.314 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -140.25 25.58 2.62 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.631 1.207 . . . . 0.0 110.995 175.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.5 m -150.15 137.02 11.18 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 -179.293 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.21 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.025 176.273 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 61.3 p -55.63 -28.91 57.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -176.027 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 57.7 t-20 -53.28 114.49 6.13 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.172 . . . . 0.0 109.288 177.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -10.03 20.97 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.414 1.744 . . . . 0.0 111.011 -177.611 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.442 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 55.9 m -78.78 -31.15 45.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 108.292 174.654 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.2 t -93.39 164.2 13.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.398 1.061 . . . . 0.0 108.271 -174.831 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -132.54 159.21 40.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 174.319 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -106.23 36.79 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.391 -174.635 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -101.82 -58.38 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 179.865 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 15.1 t -128.12 13.4 6.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 110.411 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.8 t 76.31 -1.45 2.91 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 108.332 170.008 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 ttpt -112.36 122.06 46.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.336 -174.528 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.518 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -46.53 151.59 0.54 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.779 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.4 mtp85 -90.57 167.94 15.31 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 110.359 -164.685 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 121.32 6.48 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.506 1.793 . . . . 0.0 110.992 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 134.79 -41.71 1.42 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.497 1.123 . . . . 0.0 110.992 -165.62 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -101.78 143.39 31.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.277 166.15 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -82.87 -22.4 34.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.326 -174.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -160.46 173.12 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.361 178.5 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -75.15 -53.23 9.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 178.634 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -177.42 167.81 2.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -177.592 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 160.4 167.54 21.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.447 1.092 . . . . 0.0 111.024 178.7 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.1 mt -62.47 -29.73 70.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 0.79 . . . . 0.0 109.255 178.51 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 1.8 t -110.24 27.92 9.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 108.29 -178.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.1 t -125.87 120.34 30.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 175.236 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 37' ' ' ARG . 27.3 t70 -73.48 71.33 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.444 1.09 . . . . 0.0 109.265 178.273 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.593 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.3 pt20 31.37 44.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 110.306 -179.035 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.593 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 154.34 -55.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 108.269 169.295 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.494 ' O ' ' N ' ' A' ' 34' ' ' ASP . 48.0 mtm180 -95.24 -173.34 2.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 178.309 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.5 m-30 -83.7 164.2 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 177.905 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.7 mmtp -100.74 129.76 46.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 177.853 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 8.2 ptpp? -60.28 155.29 18.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.36 179.773 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 13.7 ttmm -53.65 150.77 6.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 178.157 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 22.6 ttt85 89.93 3.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.315 169.627 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -85.55 144.8 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.424 172.47 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 9.5 mm -85.84 113.47 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -176.72 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -94.63 -25.34 16.81 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 108.33 177.499 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 45.4 ttm105 -153.53 124.55 7.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 179.704 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -84.99 153.21 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 177.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -100.07 127.86 46.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -178.527 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 5.2 mtm-85 -98.05 131.57 44.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 110.265 171.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 97.06 -138.55 13.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.455 1.097 . . . . 0.0 111.047 -172.409 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -120.12 53.75 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.268 -178.815 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -114.98 157.98 41.95 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.955 174.758 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 129.81 12.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.5 1.79 . . . . 0.0 111.024 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.21 163.83 26.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.391 1.057 . . . . 0.0 109.343 175.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.439 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 20.1 t0 -105.26 137.24 43.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.353 179.466 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.0 mtm180 -109.53 162.0 14.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 179.079 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -74.21 166.6 23.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 108.3 -176.207 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.3 p -107.34 -42.73 4.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.388 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 96.16 32.7 6.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 -179.175 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -159.65 28.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 0.0 109.277 178.458 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -162.68 173.92 13.22 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 109.976 -176.748 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -125.99 9.29 7.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.438 1.086 . . . . 0.0 109.37 175.49 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -95.6 174.29 7.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.362 -177.137 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.7 83.74 14.35 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.323 179.056 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 175.14 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.551 1.816 . . . . 0.0 110.99 -175.001 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 27.4 mtt180 -78.47 156.08 29.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 110.336 174.411 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.439 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -96.39 99.07 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 107.981 176.605 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 17.7 m120 -54.98 124.03 15.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 178.169 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 22.1 t70 -142.67 29.71 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 178.763 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.5 pp . . . . . 0 C--N 1.364 1.235 0 CA-C-O 123.613 1.673 . . . . 0.0 111.377 -177.647 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 11.3 tp10 -145.11 95.67 2.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 0.747 . . . . 0.0 110.334 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.3 tt0 -160.38 64.8 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.769 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.6 m -70.66 151.65 44.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 108.306 -179.365 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 32.1 m-20 -153.65 50.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 109.313 178.811 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.5 m -130.39 146.62 51.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 108.253 -177.53 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -98.36 -5.15 57.13 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 178.473 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.6 m -166.4 157.77 11.43 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.963 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.12 -42.27 0.52 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.477 1.778 . . . . 0.0 110.98 177.179 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.1 t -69.43 -14.94 63.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 110.007 -178.063 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.9 t-20 -44.29 110.79 1.07 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.366 178.853 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -13.4 21.21 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.516 1.798 . . . . 0.0 110.919 -175.819 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.7 m -76.94 -31.2 56.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 108.284 -179.377 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 66.4 m -84.72 167.65 15.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 108.313 174.011 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.524 ' O ' ' C ' ' A' ' 16' ' ' ALA . 10.2 t0 -90.41 15.24 11.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 -178.117 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.524 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 31.38 55.88 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 176.917 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -167.46 -55.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.701 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 m -85.8 4.49 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.396 -176.377 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 58.44 16.5 4.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.259 -178.509 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -138.51 155.16 48.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.582 1.176 . . . . 0.0 109.346 -172.866 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -59.19 165.35 2.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -176.165 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.4 mtt85 -87.16 162.14 44.36 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.245 168.623 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 117.83 5.05 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.035 174.438 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 118.58 -14.2 11.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.532 1.145 . . . . 0.0 110.976 -170.453 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.37 139.5 52.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.337 178.071 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.82 2.28 9.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.281 -175.71 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 95.7 m -148.5 149.75 32.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 108.265 -174.307 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -104.55 -37.04 7.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 170.507 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.2 p-10 -177.59 155.65 1.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.38 -179.183 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 158.45 154.04 7.01 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.541 1.15 . . . . 0.0 111.019 178.626 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.2 mt -68.24 -29.03 67.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 0.712 . . . . 0.0 109.294 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -105.53 28.16 7.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 108.35 -178.151 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 m -141.69 150.13 41.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.572 1.17 . . . . 0.0 108.226 175.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -80.48 -179.11 7.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 169.898 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.57 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 1.1 pt20 -80.14 47.51 0.91 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -177.375 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.57 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 157.32 -32.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 108.325 171.378 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.2 mmm180 -117.15 176.6 5.06 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.095 . . . . 0.0 110.324 -175.851 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -85.25 177.29 7.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 110.974 175.871 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.44 ' HD3' HG21 ' A' ' 43' ' ' THR . 3.2 ptpt -137.89 167.95 20.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 174.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -105.64 171.84 7.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.349 -170.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.425 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.6 ttpm? -54.97 165.83 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 175.419 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 3.3 tpt180 81.45 13.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 176.083 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.44 HG21 ' HD3' ' A' ' 39' ' ' LYS . 2.2 t -120.22 144.1 47.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 110.42 173.474 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -85.48 120.97 36.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -170.128 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -96.32 -27.49 14.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.295 172.033 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -143.22 123.18 13.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 110.342 179.066 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -85.85 156.0 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.68 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -97.3 142.2 29.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.15 . . . . 0.0 109.263 176.733 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.3 ptp180 -80.08 -21.29 43.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.095 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.534 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.12 146.08 4.26 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.504 1.127 . . . . 0.0 110.95 177.115 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.458 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.9 t70 68.53 15.24 9.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 0.747 . . . . 0.0 109.382 174.122 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.534 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -140.93 151.34 62.28 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.058 174.265 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 147.85 34.15 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.539 1.81 . . . . 0.0 110.945 174.108 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -79.36 154.38 29.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.304 176.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 t70 -99.14 138.88 35.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.37 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -112.06 167.51 10.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -174.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 3.7 m -71.01 179.19 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 108.291 178.684 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 38.0 p -105.22 -55.0 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.413 178.407 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.98 -32.33 0.61 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.378 1.049 . . . . 0.0 110.981 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -148.19 63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 109.306 -177.428 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -158.53 153.35 24.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 178.003 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -114.89 -0.16 13.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.7 165.85 18.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 177.414 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.0 t -138.89 79.63 26.97 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -176.705 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 157.24 42.7 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.952 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 41.3 mtt180 -72.61 161.08 31.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 176.171 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -78.84 75.4 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.01 -179.701 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 11.1 t30 46.52 65.1 1.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.042 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -154.57 155.24 34.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.4 1.062 . . . . 0.0 109.316 -179.298 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 89.4 mt . . . . . 0 C--N 1.365 1.247 0 CA-C-O 123.728 1.728 . . . . 0.0 110.042 -176.702 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -70.01 90.77 0.65 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.448 0.734 . . . . 0.0 110.315 178.153 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 62.75 169.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.298 -177.281 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 99.9 m 65.53 120.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 178.396 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -156.73 42.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 173.549 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . 0.466 ' HA ' ' HB3' ' A' ' 28' ' ' ALA . 2.4 m -109.93 127.32 54.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 108.248 -175.352 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.99 -16.04 79.59 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.514 1.133 . . . . 0.0 111.04 177.623 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.1 m -155.1 149.4 19.53 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 0.74 . . . . 0.0 110.021 178.453 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -42.37 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 178.466 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 41.7 t -60.03 -23.97 64.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.021 -177.421 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 11.2 t-20 -50.4 118.25 9.17 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 0.0 109.241 179.722 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -7.3 19.04 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.452 1.764 . . . . 0.0 110.985 -176.282 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 57.5 m -79.1 -21.21 47.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -178.725 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -124.85 141.76 51.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 108.336 -172.774 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -85.85 111.42 20.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 172.806 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.18 -22.33 62.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 -177.6 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.67 -52.59 60.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -176.538 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 3.1 p -101.23 0.18 37.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -174.56 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 18.5 t 54.64 47.19 23.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 0.0 108.294 179.737 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.3 mtmm -142.88 161.93 36.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.224 179.095 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -83.24 169.91 15.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -173.824 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? -83.37 165.19 41.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 110.34 172.09 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 118.93 5.45 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.551 1.816 . . . . 0.0 111.026 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 100.07 2.22 55.95 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.933 -172.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.89 139.47 50.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.279 178.692 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -106.75 -32.03 8.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 -173.878 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.85 153.68 16.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 108.269 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.466 ' HB3' ' HA ' ' A' ' 6' ' ' CYS . . . -89.1 -41.72 12.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -176.456 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.9 t0 -168.15 147.02 4.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.574 1.171 . . . . 0.0 109.3 -176.854 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 179.99 -177.15 47.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -176.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 16.7 mt -73.6 -30.24 62.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 0.0 109.283 176.515 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 55.9 m -120.4 34.51 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.34 -179.808 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -162.23 125.62 3.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 108.321 179.326 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -167.17 55.97 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.222 175.197 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -171.97 41.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 177.045 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.3 m 57.27 23.46 8.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -174.366 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -172.34 -172.2 0.91 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -177.197 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -71.26 171.2 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 172.586 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 10.8 ptpt -133.75 50.61 2.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -178.15 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.0 mptt 60.75 170.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.242 168.545 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 10.9 ttmt -84.35 178.01 7.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 1.083 . . . . 0.0 109.285 170.415 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.417 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 42.0 ttp85 83.33 33.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 169.793 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 57' ' ' CYS . 0.3 OUTLIER -139.58 152.16 46.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.425 173.13 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . 0.531 ' N ' HD12 ' A' ' 44' ' ' ILE . 1.4 mp -86.17 116.23 28.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -167.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -92.22 -25.45 18.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.098 . . . . 0.0 108.29 179.532 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 29.5 tpt85 -149.34 123.79 9.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 110.249 178.263 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.78 156.09 4.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.239 -178.114 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -87.15 147.41 25.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -73.38 -29.92 62.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 177.539 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.446 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.8 141.52 3.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.557 1.161 . . . . 0.0 110.972 178.111 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.3 t70 63.85 21.19 12.55 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 176.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.446 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.4 m-85 -134.59 154.27 79.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 173.259 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.41 26.92 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.498 1.788 . . . . 0.0 111.005 175.178 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -71.86 156.24 39.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 177.166 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.411 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 2.7 t70 -99.67 129.91 45.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 176.69 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -92.85 163.53 13.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 110.251 -176.203 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -78.72 -169.48 1.76 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 108.245 -169.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . 0.507 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.8 p -144.03 92.15 2.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.458 177.141 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -49.21 -19.68 1.81 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.12 . . . . 0.0 110.958 -179.092 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 71.9 mt -92.08 20.81 5.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 0.796 . . . . 0.0 109.281 -179.698 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . 0.507 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.4 m -166.27 165.1 17.61 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.476 1.11 . . . . 0.0 110.062 -177.086 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -109.83 -17.25 13.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 176.533 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.48 174.78 9.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.345 -176.206 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 10.3 t -124.2 90.54 50.66 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 108.276 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 153.46 41.58 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.519 1.8 . . . . 0.0 111.024 -177.053 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . 0.843 ' HB2' HD12 ' A' ' 70' ' ' LEU . 29.1 mtt180 -73.82 156.12 38.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.132 . . . . 0.0 110.366 178.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.411 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -79.46 73.0 6.13 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 178.754 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.6 t30 -170.32 71.56 0.06 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 36.4 t70 45.87 66.53 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 178.402 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.843 HD12 ' HB2' ' A' ' 66' ' ' ARG . 75.1 mt . . . . . 0 C--N 1.367 1.329 0 CA-C-O 124.176 1.941 . . . . 0.0 110.219 -178.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 46.3 mp0 -71.94 105.58 3.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 0.769 . . . . 0.0 110.311 178.85 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 70.87 128.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 110.242 -178.083 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m 64.8 124.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.084 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -150.1 41.9 0.84 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 177.156 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 47.8 t -139.38 128.33 23.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 108.275 176.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -79.95 -77.01 0.97 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 -178.879 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.6 m -78.88 151.43 76.43 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 110.065 -178.514 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -42.26 0.53 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.508 1.794 . . . . 0.0 110.98 176.703 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.4 p -70.99 -12.13 61.36 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.539 1.149 . . . . 0.0 110.036 -176.455 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.0 t-20 -45.98 116.41 3.4 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.876 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -4.82 15.96 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.468 1.773 . . . . 0.0 110.982 -176.006 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 8.8 t -77.69 -57.1 3.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 -176.316 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 32.1 p -81.66 173.07 12.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 108.258 -174.585 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.563 ' O ' ' C ' ' A' ' 16' ' ' ALA . 5.6 p-10 -88.44 15.73 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.368 -172.222 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.563 ' C ' ' O ' ' A' ' 15' ' ' ASP . . . 29.3 62.0 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 175.828 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.94 -65.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 178.451 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 5.9 t -95.31 8.09 44.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -175.518 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 43.0 t 71.88 12.76 6.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 108.325 169.582 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -122.1 150.9 41.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -176.174 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.4 mt -65.07 169.15 5.7 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -176.01 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -88.89 163.02 36.49 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 169.136 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.11 119.93 5.82 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.56 1.821 . . . . 0.0 110.915 -179.342 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 123.28 -24.04 6.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.538 1.149 . . . . 0.0 111.005 -174.644 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -98.28 144.24 27.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.38 -179.124 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -112.51 -10.85 13.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 -176.475 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 28.6 p -158.07 177.23 11.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.546 1.154 . . . . 0.0 108.303 -176.719 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -111.25 -45.6 3.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 179.132 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -170.57 160.39 7.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.366 -174.02 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 154.39 166.16 14.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 110.981 -179.688 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.4 mt -64.05 -30.78 71.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 0.787 . . . . 0.0 109.314 178.915 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 84.2 m -115.15 41.72 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 108.354 179.675 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.449 ' HB2' ' CG ' ' A' ' 62' ' ' ASN . 10.4 t -142.91 118.39 10.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 108.257 177.571 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.7 t0 -76.38 62.1 1.78 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 176.268 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.489 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 4.9 pt20 32.72 43.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.009 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.1 m 165.42 -47.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 166.04 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.402 ' O ' ' N ' ' A' ' 34' ' ' ASP . 26.1 mmm180 -106.86 170.74 7.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.367 -179.739 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 56.7 m-85 -74.88 161.99 29.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.939 169.798 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.405 ' O ' ' HA2' ' A' ' 59' ' ' GLY . 29.0 mtpt -107.36 112.19 24.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.375 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 58.3 mttp -49.36 160.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -176.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 61.4 tttt -53.35 162.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -177.131 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.506 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 26.1 ttm105 85.26 16.23 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.552 1.157 . . . . 0.0 110.315 178.793 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.454 ' C ' HD12 ' A' ' 44' ' ' ILE . 0.5 OUTLIER -106.72 145.14 32.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 176.171 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . 0.655 ' N ' HD12 ' A' ' 44' ' ' ILE . 2.0 mp -100.12 113.3 35.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -170.449 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.2 p -95.11 -19.36 20.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 -176.767 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.6 tpt85 -149.47 120.35 7.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.6 155.98 4.37 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.501 1.126 . . . . 0.0 109.25 179.83 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.59 156.24 24.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 109.206 -178.863 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 27.0 mmt85 -123.19 57.97 1.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.411 1.069 . . . . 0.0 110.295 178.437 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 163.62 -142.2 7.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.1 . . . . 0.0 110.991 -178.139 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.2 t0 -101.73 43.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.369 -179.12 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -120.64 160.33 44.7 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 179.53 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 150.62 38.11 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.517 1.799 . . . . 0.0 111.007 176.597 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 34.3 m-20 -75.79 157.72 33.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 177.472 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -95.1 129.63 42.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 -179.514 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -102.91 154.4 19.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -175.8 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -86.48 -172.44 4.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 108.259 -177.752 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 43.8 p -106.06 -34.18 7.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.383 179.567 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . 0.405 ' HA2' ' O ' ' A' ' 39' ' ' LYS . . . 89.08 26.71 25.47 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.019 -176.379 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 68.3 mt -140.68 16.82 2.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.325 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.06 153.68 24.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.378 1.049 . . . . 0.0 110.007 -177.438 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.449 ' CG ' ' HB2' ' A' ' 33' ' ' CYS . 0.6 OUTLIER -93.68 -15.71 25.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -178.127 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -78.91 174.78 11.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -178.099 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 13.1 t -121.7 98.07 46.0 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.301 -178.257 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 136.06 20.06 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.456 1.766 . . . . 0.0 110.982 178.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 36.5 mtt180 -72.72 159.51 33.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.281 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.51 96.9 2.48 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 176.714 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -54.4 148.09 12.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 176.403 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 56.0 t0 -74.67 81.38 2.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 179.744 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 CA--C 1.511 -0.533 0 N-CA-C 114.903 1.445 . . . . 0.0 114.903 179.878 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -82.46 97.55 8.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 0.0 110.296 -178.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 55.38 60.15 3.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.171 . . . . 0.0 110.318 -178.724 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.0 m -127.23 142.69 51.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.568 1.168 . . . . 0.0 108.297 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 44.8 t0 -124.91 34.62 4.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.403 1.064 . . . . 0.0 109.341 -179.356 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -136.53 -86.57 0.33 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.294 176.518 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.75 -56.57 0.48 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 178.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.3 m -86.24 146.39 42.38 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 110.054 -176.923 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.07 -42.28 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.494 1.786 . . . . 0.0 110.962 177.297 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.8 p -89.33 39.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.022 -174.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -95.54 114.8 64.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 173.923 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -12.88 21.62 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.484 1.781 . . . . 0.0 110.986 -176.907 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 82.3 m -82.11 -27.97 32.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.34 177.578 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 4.2 t -98.71 151.4 20.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.359 -178.137 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -81.01 121.42 26.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 109.296 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -77.0 -30.01 55.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.103 . . . . 0.0 109.243 -172.626 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.12 -50.51 47.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -176.172 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.3 m -88.16 -17.78 30.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.405 -178.885 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 21.3 t 70.7 8.15 6.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 108.274 179.252 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.5 tmtt? -127.77 133.0 49.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -175.087 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 pp -60.99 133.44 56.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -174.917 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 19.2 mtt-85 -85.57 163.38 44.61 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.304 -177.571 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 119.3 5.61 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -178.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 153.12 -35.47 0.77 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.555 1.159 . . . . 0.0 110.938 -171.432 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -102.3 157.32 16.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 0.78 . . . . 0.0 109.31 173.329 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -83.7 -28.53 28.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 110.281 176.873 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.9 p -165.0 164.51 20.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 108.262 175.417 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -101.46 -46.43 4.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -176.76 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 17.9 p-10 -148.78 162.8 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 0.0 109.339 -176.621 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 152.04 175.71 23.99 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 110.975 177.87 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.9 mt -81.25 -27.31 35.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 0.795 . . . . 0.0 109.305 179.506 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 90.5 m -112.55 35.49 3.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.467 1.104 . . . . 0.0 108.323 178.212 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 43.6 t -139.77 129.61 24.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 108.278 -179.399 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.47 ' O ' ' C ' ' A' ' 35' ' ' GLN . 3.5 t70 -146.37 162.71 37.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 178.606 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.47 ' C ' ' O ' ' A' ' 34' ' ' ASP . 4.5 pt20 32.34 55.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.288 179.756 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 5.3 m 54.33 40.68 31.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 108.319 169.56 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -171.93 -171.14 0.84 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -83.9 142.83 30.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.965 177.441 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.4 ptpt -99.19 146.12 26.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 171.362 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.6 175.56 10.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -162.767 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -55.95 174.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 40.6 mtt85 63.67 43.03 5.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.308 -179.122 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.402 HG22 ' HB2' ' A' ' 57' ' ' CYS . 1.7 t -141.47 136.81 31.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.376 174.182 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 30.8 mm -81.5 122.74 36.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -101.73 -27.42 13.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 108.356 179.578 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.5 ttt85 -157.61 154.94 29.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.343 -179.367 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 6.0 mm -97.73 155.67 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.236 177.626 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.16 146.53 29.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 109.36 -179.341 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 3.4 mmp_? -94.32 -38.85 10.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 179.2 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -91.13 -144.16 12.35 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.568 1.167 . . . . 0.0 110.951 177.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -100.06 41.62 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.505 0.768 . . . . 0.0 109.338 -179.503 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.14 161.31 23.36 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.155 . . . . 0.0 110.945 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.09 22.41 Favored 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.541 1.811 . . . . 0.0 110.992 174.839 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -52.47 149.02 6.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 177.273 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -87.82 138.59 31.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -175.895 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 13.2 mtm-85 -103.94 160.24 14.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.318 178.268 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . 0.402 ' HB2' HG22 ' A' ' 43' ' ' THR . 94.8 m -73.23 178.09 4.7 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 108.271 176.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 14.2 p -102.1 -39.85 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 178.796 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 105.1 11.99 28.5 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.478 1.112 . . . . 0.0 111.038 178.84 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 pp -151.18 29.16 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.306 176.22 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -151.14 153.28 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.012 -178.08 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -102.95 -19.13 14.72 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.7 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.95 169.1 17.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.266 -177.774 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.9 t -138.16 87.24 16.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 108.339 -177.496 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.65 28.08 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.468 1.773 . . . . 0.0 111.002 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 14.9 mtt85 -72.99 159.15 34.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.355 179.178 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 1.9 t90 -73.36 96.15 2.29 Favored 'General case' 0 C--N 1.323 -0.575 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 177.173 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -137.54 72.55 1.42 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 175.045 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -91.42 154.23 19.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 179.797 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 CA-C-O 123.734 1.731 . . . . 0.0 109.344 178.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -77.21 77.01 3.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 0.747 . . . . 0.0 110.322 -179.427 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.541 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 3.9 tp10 -129.61 23.25 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 110.31 177.068 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 3' ' ' GLU . 0.5 OUTLIER 163.7 127.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 108.35 176.617 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.665 ' HB2' HD21 ' A' ' 21' ' ' LEU . 5.1 m-20 -123.6 29.37 6.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 175.771 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -162.94 174.75 11.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 108.24 179.58 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -161.11 61.34 0.29 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.615 1.197 . . . . 0.0 111.007 177.528 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.6 m -156.32 131.79 5.53 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.943 178.656 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -43.94 0.36 Allowed 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.52 1.8 . . . . 0.0 110.988 177.315 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.0 p -61.12 -29.49 69.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 110.009 -173.172 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 45.6 t-20 -63.7 113.39 9.74 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.6 1.187 . . . . 0.0 109.303 -176.388 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -4.7 15.79 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.591 1.837 . . . . 0.0 111.034 -178.581 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.521 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 77.3 m -77.67 -35.2 52.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 108.359 -176.604 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.1 p -136.9 173.45 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -163.355 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 56.77 -173.16 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 167.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.48 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 65.77 25.24 11.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.261 -178.312 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -158.85 -58.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.395 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.468 ' C ' ' H ' ' A' ' 20' ' ' LYS . 8.8 t -160.12 32.05 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.385 -178.049 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.541 ' SG ' ' O ' ' A' ' 3' ' ' GLU . 0.0 OUTLIER 79.11 -44.92 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 108.312 174.896 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.468 ' H ' ' C ' ' A' ' 18' ' ' THR . 1.4 ttpt -79.9 -173.48 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -167.65 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.665 HD21 ' HB2' ' A' ' 5' ' ' ASP . 0.5 OUTLIER -76.61 149.21 36.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 0.0 109.272 -175.8 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -83.23 161.79 56.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.295 179.918 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 118.5 5.29 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 115.29 -12.09 19.37 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 -169.094 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -121.98 128.55 51.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 0.765 . . . . 0.0 109.321 178.016 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -91.53 -12.14 35.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.293 -176.433 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.73 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 108.243 -177.528 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -110.43 -55.42 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 174.908 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -174.9 169.48 3.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 -176.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 151.07 -173.61 30.51 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 178.399 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 18.0 mt -72.28 -32.62 66.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 0.0 109.294 -179.849 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 78.9 m -121.45 18.2 11.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 108.246 -176.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.46 ' SG ' ' HB2' ' A' ' 62' ' ' ASN . 1.3 m -130.52 122.17 27.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.107 . . . . 0.0 108.271 177.822 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' ARG . 1.4 t70 -74.42 -178.39 3.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.351 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.7 OUTLIER -78.51 53.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.387 -179.169 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 152.76 -29.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 168.679 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 34' ' ' ASP . 4.6 ttp180 -129.35 -167.86 1.85 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 110.253 -176.03 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -89.71 167.77 12.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.155 . . . . 0.0 111.018 177.772 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -108.35 107.75 18.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 0.0 109.33 -179.6 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.2 mtpp -52.25 166.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 179.231 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.488 ' O ' ' CB ' ' A' ' 42' ' ' ARG . 2.0 ttmm -53.59 164.6 0.5 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -177.044 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.488 ' CB ' ' O ' ' A' ' 41' ' ' LYS . 38.7 ttt180 82.53 16.66 0.36 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.439 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -102.74 134.12 46.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 110.409 174.739 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 18.3 mm -86.46 113.28 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -176.517 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -100.8 -21.5 15.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 108.328 177.842 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.4 ttm180 -147.3 121.26 9.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.28 178.681 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.84 156.85 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.272 179.155 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.04 132.83 34.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.34 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.89 65.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 178.831 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 158.54 -143.29 9.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.56 1.163 . . . . 0.0 110.944 -178.749 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.1 t70 -103.33 43.44 1.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 0.769 . . . . 0.0 109.297 -179.389 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -116.82 160.4 36.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.975 179.646 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 140.38 25.39 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.417 1.746 . . . . 0.0 110.992 177.661 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -63.24 157.91 21.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.401 1.063 . . . . 0.0 109.317 178.7 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -103.7 124.87 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -177.009 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.0 mtm180 -100.87 159.97 14.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 -177.464 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.36 -174.13 3.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 108.334 -176.919 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 71.6 p -99.26 -41.18 7.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.675 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 94.79 27.89 10.8 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.958 -178.114 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 41.1 mt -135.81 12.84 3.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.805 . . . . 0.0 109.302 178.059 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -159.01 165.82 33.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 110.092 -176.498 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.46 ' HB2' ' SG ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -97.63 -20.88 17.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 178.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.42 168.8 13.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.124 . . . . 0.0 109.332 -176.011 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.8 t -127.28 89.04 52.63 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 108.27 -176.207 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.14 25.44 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 110.99 -179.171 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 13.5 mtt85 -75.99 168.8 19.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 179.532 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.49 ' O ' ' C ' ' A' ' 68' ' ' ASN . 0.1 OUTLIER -72.27 91.24 1.3 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 108.019 174.15 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.49 ' C ' ' O ' ' A' ' 67' ' ' TRP . 0.8 OUTLIER 31.73 -146.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.267 -175.306 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -98.06 42.07 1.11 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 176.361 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.1 mm? . . . . . 0 CA--C 1.509 -0.627 0 N-CA-C 116.882 2.179 . . . . 0.0 116.882 -178.924 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.39 81.43 1.71 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 0.753 . . . . 0.0 110.255 178.359 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 62.13 24.64 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -177.698 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 95.6 m -153.16 121.15 6.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 108.267 -177.784 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 23.8 m-20 -153.04 32.48 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 169.87 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.59 138.26 33.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 108.351 -173.745 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -96.6 -36.16 5.18 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.117 . . . . 0.0 110.945 177.784 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.3 t -161.09 146.85 11.03 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.98 179.71 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -42.76 0.46 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.519 1.799 . . . . 0.0 111.012 177.854 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.1 t -62.35 -29.91 70.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 110.051 -177.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 64.0 t-20 -65.02 119.32 57.51 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 177.836 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 53.39 3.31 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.442 1.759 . . . . 0.0 111.018 177.532 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 90.1 m -133.17 5.89 3.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.406 1.066 . . . . 0.0 108.328 174.885 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 t -147.82 152.2 37.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 108.291 -166.743 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -116.26 139.79 50.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 173.465 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -98.86 36.43 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.135 . . . . 0.0 109.269 -176.418 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -103.8 -55.44 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.782 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' A' ' 19' ' ' CYS . 2.1 p -113.31 14.36 19.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 1.166 . . . . 0.0 110.369 -177.207 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.415 ' HB3' ' O ' ' A' ' 18' ' ' THR . 52.4 t 71.33 4.07 4.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 108.329 175.26 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 179.07 4.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.414 1.071 . . . . 0.0 109.284 -175.429 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.465 ' N ' ' CD2' ' A' ' 21' ' ' LEU . 0.5 OUTLIER -80.57 166.45 21.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 109.261 -175.16 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -87.07 161.48 46.6 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 110.273 175.617 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 118.62 5.32 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.512 1.796 . . . . 0.0 110.955 -176.205 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 110.06 2.63 29.96 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -172.692 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -131.78 132.49 43.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.776 . . . . 0.0 109.29 176.638 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -91.42 -31.48 16.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 -178.67 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -162.48 177.87 9.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 176.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' SG ' ' A' ' 27' ' ' CYS . . . -93.89 -53.47 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 0.0 109.258 -176.819 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -173.42 142.82 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 -175.484 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.512 ' HA3' ' ND2' ' A' ' 62' ' ' ASN . . . -155.6 16.39 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -173.639 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.6 mt 61.06 4.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 0.786 . . . . 0.0 109.253 -169.182 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . 0.493 ' H ' ' C ' ' A' ' 30' ' ' GLY . 68.2 m -149.77 25.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.302 -179.645 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.73 133.04 53.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.591 1.182 . . . . 0.0 108.29 -179.631 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . 0.498 ' O ' ' C ' ' A' ' 35' ' ' GLN . 29.3 t70 -78.47 65.08 3.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.322 -174.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.576 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 5.8 pt20 31.75 42.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 110.313 178.756 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.2 m 154.96 -52.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.304 173.783 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.1 -165.93 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 110.296 -178.177 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.5 m-30 -88.46 167.03 13.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.526 1.141 . . . . 0.0 110.954 172.604 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.7 mtpt -106.76 -175.22 2.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 -173.653 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.1 ttmt -115.77 155.85 27.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 171.552 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 43.7 tttt -51.41 168.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 178.595 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.1 mtt180 73.95 24.99 1.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.237 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -104.59 141.06 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.386 173.438 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 39.8 mm -86.07 120.35 35.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -175.734 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -102.93 -27.75 12.44 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.255 -179.675 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.66 143.64 25.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -176.727 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.5 mm -90.09 158.49 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 178.545 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -78.15 149.32 33.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.306 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.54 -27.09 55.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 174.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.464 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.48 138.57 2.96 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 176.932 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.8 t70 62.3 22.33 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 0.785 . . . . 0.0 109.263 177.904 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.464 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 9.6 m-85 -134.12 157.29 77.97 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 111.049 173.57 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 141.79 27.4 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.5 1.79 . . . . 0.0 111.035 170.276 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -66.39 148.81 51.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.275 177.872 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -72.94 137.42 45.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 109.311 -177.844 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 61.2 mtm180 -112.99 147.47 37.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 174.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.27 -169.22 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.085 . . . . 0.0 108.302 -175.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 74.3 p -100.59 -22.25 15.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 110.434 178.578 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 97.73 -56.52 1.15 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.41 1.069 . . . . 0.0 111.041 -178.69 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 97.4 mt -88.15 39.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 0.769 . . . . 0.0 109.3 -177.538 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -152.21 150.25 29.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.023 174.85 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.512 ' ND2' ' HA3' ' A' ' 30' ' ' GLY . 0.1 OUTLIER -106.4 -5.76 18.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.33 -176.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -76.13 163.33 27.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 171.586 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.4 t -142.74 92.96 6.94 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.277 -173.677 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 128.96 11.91 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.492 1.785 . . . . 0.0 111.018 173.469 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 25.8 mtt-85 -79.37 159.01 27.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -176.219 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . . . . . . . . . 2.3 t90 -74.4 97.5 3.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 107.995 174.101 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -133.76 128.69 35.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 176.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -76.08 156.27 34.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.562 1.163 . . . . 0.0 109.264 179.715 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.509 -0.606 0 CA-C-O 123.166 1.46 . . . . 0.0 113.674 178.281 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.412 ' CD ' ' C ' ' A' ' 2' ' ' GLU . 0.0 OUTLIER -57.07 171.0 0.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 0.745 . . . . 0.0 110.333 177.813 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -161.39 102.55 1.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 110.258 179.667 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 6.7 m -69.7 120.61 15.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.292 -176.056 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -102.75 -5.82 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -179.218 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -157.13 174.65 15.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 108.322 -178.749 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.72 81.33 0.23 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.561 1.163 . . . . 0.0 110.923 -177.639 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -159.68 124.08 2.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.772 . . . . 0.0 110.043 175.898 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -43.2 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.613 1.849 . . . . 0.0 110.996 177.727 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 26.5 t -62.99 -28.0 69.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.056 -177.72 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 47.5 t-20 -72.58 115.9 44.22 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.537 1.148 . . . . 0.0 109.248 179.406 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 -12.49 21.67 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.489 1.784 . . . . 0.0 111.002 -178.348 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 21.7 m -79.83 -17.43 53.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 108.337 -178.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.567 ' SG ' ' HB1' ' A' ' 28' ' ' ALA . 64.1 m -121.84 154.5 36.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 108.293 -171.676 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.555 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER 53.31 -164.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.319 156.573 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.555 ' N ' ' CG ' ' A' ' 15' ' ' ASP . . . 63.58 29.21 15.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.375 1.047 . . . . 0.0 109.298 178.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.45 -57.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 9.0 t -159.03 31.22 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.402 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.19 -1.19 2.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 108.28 174.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.69 166.46 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 -170.211 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 6.4 mt -60.25 162.82 5.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.319 -179.665 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 21.0 mtt85 -87.59 161.38 45.32 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 173.652 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 118.26 5.19 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.534 1.808 . . . . 0.0 111.021 179.191 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 113.78 -15.29 21.69 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.443 1.089 . . . . 0.0 111.029 -172.648 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.7 124.15 41.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 0.777 . . . . 0.0 109.305 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 38.3 tp60 -91.82 -26.6 18.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -174.929 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 31.9 p -153.72 178.75 9.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.285 -175.758 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB1' ' SG ' ' A' ' 14' ' ' CYS . . . -123.86 -57.67 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.233 -176.001 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -144.44 149.25 35.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 159.24 173.06 27.19 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.473 1.108 . . . . 0.0 111.028 178.555 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.8 mt -80.46 -30.34 37.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 0.732 . . . . 0.0 109.331 179.143 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 71.5 m -114.66 38.81 3.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 108.285 179.779 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.3 t -141.3 131.13 24.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 108.347 178.861 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -80.72 -177.73 6.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.62 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.9 OUTLIER -78.15 52.43 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.592 1.182 . . . . 0.0 110.294 -178.347 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.62 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.6 m 153.01 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 108.27 164.664 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 74.5 mtp180 -134.46 173.82 11.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.347 -173.757 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -66.83 135.93 54.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.944 178.043 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -90.96 -179.14 5.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.31 175.571 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 60.2 mttp -99.25 160.8 14.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.293 -176.634 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.436 ' O ' ' HB2' ' A' ' 42' ' ' ARG . 9.8 ttmt -60.73 -174.11 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.341 174.189 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.436 ' HB2' ' O ' ' A' ' 41' ' ' LYS . 6.2 mtp180 74.77 39.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 176.242 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -145.31 147.35 32.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 172.869 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 28.8 mm -80.17 116.49 24.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.075 . . . . 0.0 109.318 -172.797 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -96.67 -31.86 12.49 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.449 1.093 . . . . 0.0 108.259 177.069 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -151.3 124.34 8.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.363 -176.454 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -82.8 155.53 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 176.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -79.19 148.7 32.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.328 -179.517 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -80.97 -19.61 43.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 177.107 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.536 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 146.92 146.06 4.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 177.049 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.482 ' O ' ' CD1' ' A' ' 52' ' ' PHE . 35.3 t70 69.26 14.66 8.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 0.0 109.238 174.905 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 6.1 m-85 -143.01 154.78 62.18 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 110.999 172.118 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 148.2 35.19 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.555 1.818 . . . . 0.0 111.014 170.434 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.16 156.58 17.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 176.544 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 t70 -101.38 135.7 42.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.278 -179.535 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 63.8 mtm180 -88.55 169.07 12.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.274 178.027 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -77.0 -170.42 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 108.306 -172.83 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . 0.478 ' O ' ' N ' ' A' ' 61' ' ' SER . 1.1 p -142.37 88.15 2.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 110.384 176.284 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . 0.444 ' C ' ' O ' ' A' ' 58' ' ' THR . . . -34.93 -42.65 0.36 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.593 1.183 . . . . 0.0 111.002 -174.748 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 82.3 mt -87.7 33.6 0.71 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 0.775 . . . . 0.0 109.344 -172.713 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . 0.478 ' N ' ' O ' ' A' ' 58' ' ' THR . 1.2 m -163.79 154.64 15.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.087 . . . . 0.0 110.034 177.183 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.53 -18.63 14.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.041 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.55 169.54 15.26 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 -179.886 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.1 t -138.17 84.71 19.97 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 108.304 -177.108 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 144.52 30.22 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.519 1.799 . . . . 0.0 111.019 173.725 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -78.01 -177.24 4.91 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 110.337 177.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.405 ' CH2' HD23 ' A' ' 70' ' ' LEU . 1.8 t90 -83.56 96.41 8.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 107.974 176.678 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 54.7 m-20 -61.42 145.17 52.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 177.714 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -70.07 137.05 50.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.393 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.46 HD13 ' HA ' ' A' ' 70' ' ' LEU . 3.6 mm? . . . . . 0 C--O 1.25 1.09 0 CA-C-O 117.052 -1.451 . . . . 0.0 109.285 177.226 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 6.7 pt-20 -159.24 54.3 0.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 110.281 179.828 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.477 ' O ' ' SG ' ' A' ' 4' ' ' CYS . 38.6 mt-10 -132.47 22.03 4.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.102 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.477 ' SG ' ' O ' ' A' ' 3' ' ' GLU . 1.3 m 179.1 123.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 108.304 -178.039 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 20.47 12.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 178.118 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -135.01 -73.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.334 -179.653 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.55 30.51 32.87 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.558 1.161 . . . . 0.0 110.984 -176.695 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.8 m -150.6 141.35 14.64 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.541 0.789 . . . . 0.0 109.978 -179.277 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -42.79 0.46 Allowed 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.524 1.802 . . . . 0.0 110.944 176.233 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.6 t -58.33 -27.2 63.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.948 -176.66 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -53.62 114.18 5.9 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.172 . . . . 0.0 109.373 178.732 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -16.35 20.2 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.502 1.791 . . . . 0.0 110.989 -175.915 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.3 m -77.62 -42.1 36.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -173.088 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 17.1 p -112.58 177.34 4.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.247 179.34 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -129.86 -173.35 3.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -176.49 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.28 -38.22 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.429 1.081 . . . . 0.0 109.31 177.247 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.87 -3.59 58.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.248 -178.36 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.444 ' C ' ' N ' ' A' ' 20' ' ' LYS . 1.7 t -158.84 59.57 0.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.515 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 4.9 t -55.55 -14.67 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 108.286 178.258 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.444 ' N ' ' C ' ' A' ' 18' ' ' THR . 4.1 mptp? -80.46 101.97 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 175.004 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.661 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -62.9 159.77 16.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.059 . . . . 0.0 109.301 -177.421 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.86 172.16 4.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -163.888 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 118.83 5.42 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.471 1.774 . . . . 0.0 111.054 179.103 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 143.05 -40.95 1.2 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.45 1.094 . . . . 0.0 110.997 -167.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -97.65 155.93 16.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 0.0 109.292 168.459 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -87.6 -20.63 26.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.352 178.896 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.3 p -164.38 173.12 12.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.551 1.157 . . . . 0.0 108.299 -179.176 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.539 ' HB2' ' HB3' ' A' ' 21' ' ' LEU . . . -100.24 -40.07 7.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 176.18 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 179.91 161.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 172.16 -179.84 43.52 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.467 1.104 . . . . 0.0 110.967 178.576 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 39.5 mt -68.77 -28.68 67.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.765 . . . . 0.0 109.335 177.383 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 77.7 m -120.11 34.72 5.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 108.29 177.252 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 10.8 t -156.06 115.31 3.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 108.312 177.07 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -157.07 53.8 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 18.0 pt20 -171.01 33.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 176.04 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 23.8 m 53.57 28.54 7.95 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 108.236 -170.814 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -170.13 -173.2 1.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.262 179.791 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 46.6 m-85 -75.73 159.82 30.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 110.982 177.63 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -122.73 145.31 48.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 174.343 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.8 ptmm? -67.91 170.14 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -165.179 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.7 tttt -59.21 178.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.257 179.756 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 25.0 mmm180 64.93 45.24 3.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 176.669 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.58 HG22 ' HB2' ' A' ' 57' ' ' CYS . 13.6 t -144.45 149.07 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.39 167.612 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . 0.661 HG21 HD13 ' A' ' 47' ' ' ILE . 23.9 mm -85.58 126.91 40.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 -168.902 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.9 p -99.08 -25.62 14.48 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.504 1.128 . . . . 0.0 108.368 177.163 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.8 tpt85 -157.43 147.79 20.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.345 178.78 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.661 HD13 HG21 ' A' ' 44' ' ' ILE . 4.3 mm -93.89 159.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.313 177.406 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -91.29 133.74 35.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 176.74 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 32.5 ptt180 -82.04 -17.75 45.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.297 -178.426 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -123.0 -143.51 6.4 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.475 1.109 . . . . 0.0 111.012 -179.49 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -97.65 40.65 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.786 . . . . 0.0 109.296 -179.385 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -104.33 159.42 29.38 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.498 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 117.57 4.96 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.476 1.777 . . . . 0.0 110.979 177.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -52.45 151.67 3.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.368 176.076 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.401 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 15.8 t0 -92.68 135.17 34.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 -175.367 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -100.19 160.45 14.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.242 -179.262 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . 0.58 ' HB2' HG22 ' A' ' 43' ' ' THR . 11.9 m -74.76 179.91 4.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 108.343 -179.521 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 49.9 p -115.98 -57.41 2.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.422 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 116.16 -5.43 19.85 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.527 1.142 . . . . 0.0 110.969 -178.063 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -125.94 17.44 7.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 178.634 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.3 m -155.4 154.16 31.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.936 179.71 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -104.32 -10.48 17.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.275 178.614 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -80.49 175.96 10.2 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -176.251 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 38.5 t -138.45 84.9 18.59 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 108.303 -178.492 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.79 . . . . 0.0 111.008 -178.478 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 19.6 mtt180 -75.57 154.4 36.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.232 177.131 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.401 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -82.48 97.73 8.56 Favored 'General case' 0 C--N 1.326 -0.439 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 175.057 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -53.0 142.45 19.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 176.563 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -72.02 143.73 49.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.301 179.897 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.45 HD13 ' HA ' ' A' ' 70' ' ' LEU . 4.5 mm? . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.945 -1.503 . . . . 0.0 109.336 179.563 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -162.35 66.66 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 0.0 110.248 179.28 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 67.7 137.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -176.063 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.3 m 63.5 116.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 108.265 -176.507 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -157.55 37.77 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 178.553 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -115.63 -82.85 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 108.268 -179.288 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.53 -40.71 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.453 1.095 . . . . 0.0 111.079 -177.636 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.4 m -146.8 145.59 23.36 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 0.0 110.026 177.892 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.19 0.41 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.533 1.807 . . . . 0.0 110.985 178.182 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.4 p -59.47 -28.69 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.046 -174.015 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -57.39 143.28 74.53 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.249 -178.599 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -9.48 20.72 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.988 179.503 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.452 ' SG ' ' O ' ' A' ' 35' ' ' GLN . 47.7 m -76.61 -32.96 58.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 108.296 -179.886 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.0 t -109.16 161.55 15.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 108.308 -175.438 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -101.8 130.41 48.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 173.737 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.89 -19.82 61.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.261 -175.738 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.68 -61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -175.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.0 m -92.6 -13.8 29.12 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 110.393 -172.068 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 13.4 t 69.18 16.81 8.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 108.301 -179.697 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.6 mtpm? -109.58 153.2 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.504 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.0 mt -65.14 161.02 19.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.16 . . . . 0.0 109.322 -176.493 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.6 mtt-85 -82.76 156.95 67.53 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 110.313 167.787 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 116.75 4.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.483 1.781 . . . . 0.0 111.022 -178.097 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.48 -22.51 7.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.577 1.173 . . . . 0.0 110.932 -170.172 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -104.52 133.49 49.3 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 -177.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -92.98 -36.89 12.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -176.147 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -166.54 160.11 14.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 108.286 179.262 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -96.56 -48.46 5.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.256 -171.684 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -162.34 139.9 8.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.318 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.427 ' C ' ' N ' ' A' ' 32' ' ' CYS . . . -155.14 18.64 0.54 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.47 1.106 . . . . 0.0 111.024 -177.663 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.2 mt 55.27 12.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.36 -170.468 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . 0.427 ' N ' ' C ' ' A' ' 30' ' ' GLY . 54.0 m -150.78 -37.8 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.456 1.097 . . . . 0.0 108.31 -173.641 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 11.6 t -80.66 152.95 28.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 108.298 170.466 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -86.17 -175.16 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 176.64 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.569 ' O ' ' CB ' ' A' ' 36' ' ' CYS . 0.0 OUTLIER -78.7 50.51 0.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.255 -178.922 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.569 ' CB ' ' O ' ' A' ' 35' ' ' GLN . 1.3 m 158.67 -32.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.334 162.222 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 54.2 mtp85 -137.34 170.96 15.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -178.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.39 161.0 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -172.805 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 18.2 mtpt -99.39 -172.37 2.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 177.369 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 26.3 mmtp -109.71 170.7 7.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 169.439 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.43 ' O ' ' HB2' ' A' ' 42' ' ' ARG . 10.7 ttmt -55.04 174.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.293 176.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.43 ' HB2' ' O ' ' A' ' 41' ' ' LYS . 8.8 mtt-85 74.54 18.87 2.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 110.298 176.604 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -103.49 134.72 46.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 177.16 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 41.6 mm -89.7 116.58 31.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -176.038 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -98.22 -18.95 18.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 108.228 179.067 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -155.68 124.15 5.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.249 177.618 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 1.1 mp -79.5 157.96 4.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 178.639 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -75.91 151.65 37.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 178.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -26.72 46.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 110.34 175.317 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.457 ' O ' ' CD2' ' A' ' 52' ' ' PHE . . . 149.31 139.82 3.17 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 177.083 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 35.4 t70 63.97 19.68 11.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 0.762 . . . . 0.0 109.37 177.22 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.457 ' CD2' ' O ' ' A' ' 50' ' ' GLY . 8.2 m-85 -134.13 157.41 77.67 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.96 172.863 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 145.55 31.48 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.476 1.777 . . . . 0.0 110.961 171.834 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 52.5 m-20 -73.23 154.17 40.34 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 178.127 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.464 ' HA ' ' CD1' ' A' ' 67' ' ' TRP . 3.9 t0 -93.39 122.08 35.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -175.924 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -103.02 153.12 20.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 110.33 -178.551 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.44 -170.12 2.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 108.334 -176.146 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . 0.445 ' HG1' ' HG ' ' A' ' 61' ' ' SER . 3.1 p -99.33 -21.73 15.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.099 . . . . 0.0 110.39 178.6 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 109.94 -49.99 0.81 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.572 1.17 . . . . 0.0 111.005 -179.683 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 45.4 mt -96.74 41.79 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 0.767 . . . . 0.0 109.304 -175.318 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . 0.445 ' HG ' ' HG1' ' A' ' 58' ' ' THR . 0.9 OUTLIER -134.02 153.29 51.88 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.508 1.13 . . . . 0.0 109.99 -179.371 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.402 ' ND2' ' HA3' ' A' ' 30' ' ' GLY . 12.5 t-20 -117.6 -3.1 11.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 176.28 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.68 164.99 12.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.359 173.189 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.7 t -122.47 90.02 49.48 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.159 . . . . 0.0 108.34 -179.357 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.5 26.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.489 1.784 . . . . 0.0 111.012 -179.75 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 mmt-85 -78.29 161.03 27.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.239 179.612 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.464 ' CD1' ' HA ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -78.46 60.63 2.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 108.069 175.736 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 8.5 t30 -171.78 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -178.121 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 23.2 t0 49.64 85.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.651 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 73.5 mt . . . . . 0 C--O 1.25 1.083 0 CA-C-O 116.951 -1.499 . . . . 0.0 109.296 178.82 . . . . . . . . 0 0 . 1 stop_ save_