data_1t50_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 1t50 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -95.25 113.04 24.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 177.85 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -56.92 -33.92 43.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 177.637 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -95.63 38.35 3.14 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.59 1.181 . . . . 0.0 110.987 -170.86 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -79.69 -59.48 2.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 0.784 . . . . 0.0 109.281 -179.19 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.6 tp -96.63 -32.35 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 109.297 -165.528 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 2.5 p -64.14 -41.18 97.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -170.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.1 t -51.44 -35.56 40.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.032 -173.158 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -67.41 -39.76 85.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -175.053 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 75.8 m -84.78 -31.03 24.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 108.322 -174.591 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mm-40 -58.14 -51.64 68.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -172.037 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.7 mtt -68.43 -35.3 77.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -175.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -72.89 -56.03 5.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 -168.601 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -144.77 62.89 1.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.157 . . . . 0.0 109.563 -168.79 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.46 98.54 2.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -178.488 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 65.6 m-80 -59.63 118.93 6.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 169.569 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 20' ' ' CYS . 0.1 OUTLIER 67.31 117.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -168.35 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 mp0 -89.91 61.52 5.33 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.267 -174.242 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -143.12 139.59 30.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 -172.781 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.11 175.49 10.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 171.644 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 12.5 p30 47.18 34.94 3.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.219 166.386 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -153.12 -61.22 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.244 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 56.8 m -106.54 26.5 9.84 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.381 -0.97 . . . . 0.0 108.381 176.644 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -69.71 114.46 7.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -157.251 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.1 m -159.51 -61.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.857 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.8 mm -78.81 -39.24 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 177.459 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.8 tt -58.72 -28.48 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 179.316 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.8 -47.58 67.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.272 -167.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 45.2 tp10 -73.77 -40.65 63.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.301 -174.702 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 56.0 m -61.24 -32.97 72.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 108.287 176.851 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 42.5 tttt -80.41 -70.11 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.368 -169.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 9.2 m -53.0 -30.29 34.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.408 -168.333 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 19.4 m -49.81 -69.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.089 . . . . 0.0 110.029 179.817 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.8 mtm -101.29 -13.27 18.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 111.042 -165.886 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 92.7 t -92.3 -1.58 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.255 -174.29 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -54.26 -36.05 63.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.292 175.08 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 45.5 ttp180 -64.59 -32.23 73.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.254 176.385 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -97.9 15.65 23.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.308 -174.784 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -47.64 -38.03 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 -177.738 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -51.82 -45.28 63.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -178.462 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 65.2 tt0 -82.55 -43.14 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -176.749 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -23.8 64.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.306 -169.847 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 25.7 t80 54.86 69.87 0.68 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 111.06 -174.47 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.335 -164.639 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -77.42 113.05 14.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.237 166.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.1 tt -43.27 145.44 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 169.23 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 107.62 5.5 33.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.929 175.903 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -70.98 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 0.77 . . . . 0.0 109.378 -167.512 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.8 tp -79.39 -28.78 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -173.43 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 33.9 p -70.76 -19.61 62.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.463 -169.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.6 t -49.02 -39.92 28.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.975 171.852 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 50.9 tt0 -78.3 -54.19 6.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 177.45 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.2 m -60.81 -36.86 80.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 108.321 -165.504 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 76.7 mt-30 -66.24 -29.52 69.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -172.702 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.9 mtt -91.62 -8.45 47.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.037 -179.006 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -90.07 -49.44 6.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.382 -166.076 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -156.89 43.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.578 -166.207 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 27.7 mtpt -127.82 160.23 32.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 172.727 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.7 m-80 -122.43 36.98 4.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 168.302 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 80.9 m -150.62 -45.03 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 108.321 -164.279 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 71.52 35.64 1.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 164.795 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -148.9 153.14 37.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 178.505 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -72.29 -51.23 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.276 -173.661 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.1 p30 -75.41 -30.09 59.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.474 1.108 . . . . 0.0 109.323 -178.251 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.01 118.78 4.7 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -175.373 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 28.8 m 60.36 52.41 4.82 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -177.799 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -77.14 68.84 3.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -176.21 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.5 m -113.57 -63.91 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.614 1.196 . . . . 0.0 110.393 -175.562 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.6 tp -77.27 -31.01 17.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -178.343 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 2.5 tt -78.62 -7.83 10.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.079 . . . . 0.0 109.261 -170.428 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -46.86 -55.33 8.16 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.57 1.169 . . . . 0.0 110.242 173.851 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tp10 -83.14 -41.4 18.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -176.391 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.6 t -63.7 -30.33 71.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -172.157 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.9 ttpm? -79.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 175.472 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 92.8 m -61.67 -22.91 65.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.388 -164.031 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 11.7 m -48.39 -66.17 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.936 177.583 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 11.2 mtm -101.4 -7.41 22.94 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -170.703 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 73.3 t -96.07 0.14 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.225 176.665 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -48.68 -57.63 5.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -63.88 -22.77 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.593 1.183 . . . . 0.0 110.286 -178.126 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 38.4 t -103.87 15.67 28.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 108.327 -170.778 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.6 pt20 -62.32 -18.2 60.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.278 -171.352 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.3 t30 -45.97 -41.04 11.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.332 174.53 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 22.7 mm100 -90.35 -32.31 16.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 -172.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.4 OUTLIER -78.96 -16.1 57.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.226 -177.098 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.3 p90 30.7 79.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.994 -162.739 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.7 pm0 . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -175.808 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -164.61 91.28 0.57 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.38 1.05 . . . . 0.0 109.323 -171.477 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 13.6 tt -66.68 -31.6 54.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.325 168.101 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.08 44.4 1.53 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -167.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 15.8 p-10 -91.81 -44.35 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 0.0 109.311 178.428 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.9 tp -101.54 -38.45 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -173.167 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.9 p -69.15 -24.63 64.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 -172.165 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.2 t -52.72 -33.94 50.18 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 171.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -85.14 -52.18 6.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.092 . . . . 0.0 110.255 179.052 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 51.7 m -60.45 -35.61 76.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 108.317 -170.157 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -61.79 -31.33 71.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.271 -174.336 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.3 mmt -80.09 -23.37 41.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 111.049 -174.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 52.1 mt-30 -83.8 -49.59 8.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.351 -164.848 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -151.02 74.93 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -159.505 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.8 mmpp? -146.57 159.6 43.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 -172.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 21.9 m120 -102.15 -39.28 7.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 147.651 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.6 m -77.66 -54.12 6.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 108.275 -164.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 73.73 44.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.249 -174.815 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -151.67 157.62 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -178.68 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.88 -48.71 62.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -174.188 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.0 p30 -97.81 -17.29 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.343 -168.714 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.13 -70.23 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -166.724 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 20.7 m -84.57 -55.31 4.2 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 173.647 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.0 t70 48.56 46.65 20.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.19 . . . . 0.0 109.364 -177.23 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 13.2 m -96.68 -63.31 1.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 177.352 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -83.97 -33.19 9.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.241 174.807 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 15.0 mt -69.51 -18.62 22.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.251 -171.575 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -58.05 -37.5 74.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.142 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -92.94 -44.94 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 176.568 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 t -56.94 -33.14 66.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.357 -173.824 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -71.95 -66.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 177.219 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 94.0 m -53.27 -35.65 60.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -165.192 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 4.5 m -44.82 -66.29 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.562 1.164 . . . . 0.0 109.955 -178.563 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 14.5 mtm -104.95 -0.99 26.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 111.03 -167.051 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 80.3 t -98.97 2.84 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.33 175.274 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -49.36 -38.84 29.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 176.143 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.88 -19.57 61.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 110.329 -175.479 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.5 t -119.07 34.05 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 108.301 174.882 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -58.72 -24.13 60.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.314 -178.528 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 23.6 t-20 -52.45 -47.88 66.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 172.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 51.0 tt0 -78.39 -30.89 48.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -164.877 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.421 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 5.3 pt-20 -83.51 -11.05 57.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 110.279 -179.641 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.421 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.4 p90 29.82 76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -166.716 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.426 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 -175.214 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.5 m-20 -157.98 -47.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.412 1.07 . . . . 0.0 109.265 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.6 tp -29.59 -52.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 -98.618 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.36 50.46 4.24 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -166.049 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 11.7 t30 -99.06 -56.95 2.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.408 0.711 . . . . 0.0 109.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.9 tp -87.44 -35.68 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -174.036 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 16.5 p -73.27 -35.7 66.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.608 1.192 . . . . 0.0 110.435 -169.169 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 44.9 t -51.67 -41.45 61.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 0.0 110.011 -166.732 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -71.45 -45.36 62.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 0.0 110.326 -177.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 65.9 m -68.06 -32.82 73.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 108.302 -172.078 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 40.4 mm-40 -61.02 -37.56 82.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.294 -177.102 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 24.0 mmt -80.81 -36.32 31.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.946 176.62 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.8 tp-100 -63.47 -52.37 61.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.281 -170.19 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.45 64.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.558 -168.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -172.96 63.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.242 -167.295 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.5 p-10 -60.62 -23.84 65.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -176.19 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 42.6 t -63.83 -38.79 92.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 108.269 176.014 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 51.7 tt0 57.21 58.88 3.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.56 1.162 . . . . 0.0 110.299 175.072 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 48.4 m-20 -152.99 158.27 41.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.301 -178.016 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -129.62 31.59 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -175.442 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -162.63 38.08 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 -173.179 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.27 -70.67 0.04 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.8 m -91.0 45.26 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 -166.677 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -84.87 64.78 8.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 0.0 109.248 -158.397 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.0 m -107.58 -61.46 1.56 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.594 1.184 . . . . 0.0 110.35 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -79.65 -34.98 16.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.27 -172.289 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . 0.422 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.6 tp -66.75 -20.74 27.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.249 -177.221 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.63 -50.32 24.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.581 1.175 . . . . 0.0 110.303 -171.562 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -76.59 -29.82 56.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.297 -174.147 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 9.1 t -74.12 -26.31 60.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.302 178.32 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 30' ' ' ILE . 17.1 ttmm -91.49 -70.01 0.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -165.194 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.6 m -56.13 -29.06 60.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.403 -165.367 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.5 m -49.04 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.907 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 30.7 mmt -96.12 -21.1 18.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 110.947 -169.793 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 67.6 t -85.81 -4.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -175.257 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -46.96 -48.84 21.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 169.835 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.02 -19.54 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.257 -175.524 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.5 t -106.34 22.83 15.12 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.547 1.154 . . . . 0.0 108.317 -176.394 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 60.4 tt0 -50.49 -27.59 6.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 173.15 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -43.96 -51.28 7.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.264 177.344 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -84.12 -50.75 7.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.362 -171.003 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 52.0 tp10 -71.22 -32.4 68.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -169.832 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 8.7 t80 51.72 48.34 23.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.401 1.063 . . . . 0.0 111.023 -156.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 50.6 tp10 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.27 174.291 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 39.9 m-20 -66.99 94.21 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.268 170.159 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 8.7 pt -49.22 142.83 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.285 179.006 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 102.58 25.31 7.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.45 1.094 . . . . 0.0 111.036 -163.043 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 16.9 p-10 -85.66 -39.79 16.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 0.778 . . . . 0.0 109.275 -175.178 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.0 tp -108.36 -37.81 3.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 170.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -34.17 76.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -165.155 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.0 t -51.91 -37.66 53.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.984 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.0 tt0 -65.4 -36.53 84.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.229 -175.458 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 84.2 m -83.32 -35.54 25.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 108.277 -176.828 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -65.04 -48.59 73.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -173.452 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.0 ptm -69.52 -21.94 63.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.041 -176.155 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.1 mt-30 -81.44 -66.03 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -174.663 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -136.44 61.66 1.63 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 109.615 -160.256 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -132.24 144.32 50.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 171.466 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -72.07 -31.69 66.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 171.918 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 16.0 p -144.66 128.18 17.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.425 1.078 . . . . 0.0 108.349 171.275 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.5 mp0 -60.5 -29.27 68.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 110.289 -170.557 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -51.13 131.53 27.54 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -170.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.46 -41.33 96.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -172.733 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -81.69 -22.77 37.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 -172.663 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -75.29 -69.87 1.34 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 0.0 111.008 -165.284 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 81.4 m -106.04 47.81 0.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 -169.656 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -72.49 99.96 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -167.197 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 18.3 m -140.17 -61.48 0.52 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 110.347 170.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.4 tp -71.25 -33.31 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -176.506 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 10.7 tt -65.17 -22.17 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -168.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 50.4 tt0 -53.96 -42.75 69.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -172.83 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -78.96 -26.05 43.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.085 . . . . 0.0 110.288 -174.462 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 88.9 m -83.25 -29.14 28.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -176.762 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 20.8 ttmm -81.0 -77.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.162 . . . . 0.0 109.246 -166.066 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 23.0 m -63.59 -18.5 63.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 110.422 -160.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 65.0 m -49.65 -67.02 0.3 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.925 171.707 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.1 mtm -105.07 -12.27 16.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 111.05 -165.758 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 70.6 t -92.01 -6.95 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -172.29 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -54.5 -40.02 68.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.317 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 6.0 tmm_? -66.17 -33.96 76.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 178.227 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.1 t -99.81 17.95 19.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -170.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -66.06 -13.05 59.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 57.6 t30 -56.76 -30.67 63.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 176.434 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -104.43 -57.02 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.316 -178.806 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 -53.34 147.28 10.66 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 176.791 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 4.6 p90 -103.22 63.83 0.82 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.041 -179.004 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.5 tp10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -178.406 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.55 122.39 17.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.351 -174.642 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 17.1 tt -52.26 -33.68 17.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.296 173.207 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.2 32.92 6.19 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 -175.486 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 23.3 t30 -77.13 -62.95 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 0.762 . . . . 0.0 109.306 174.434 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.4 tp -94.27 -34.12 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.105 . . . . 0.0 109.252 -171.01 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.0 p -70.13 -41.63 73.66 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.588 1.18 . . . . 0.0 110.418 -172.105 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.9 t -52.46 -41.76 63.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.069 -165.836 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -65.18 -48.33 73.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.361 -177.721 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -69.2 -32.24 71.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 108.3 -173.755 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -58.54 -36.21 73.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.289 -175.588 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 68.9 mtm -90.54 -41.0 11.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 178.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 64.9 tt0 -62.73 -47.86 81.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 110.321 -168.91 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -154.83 58.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.634 -170.77 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.34 83.32 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.362 174.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -76.18 64.96 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -175.384 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 19.0 t -174.8 -44.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 108.319 -166.681 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 68.35 49.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 155.477 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 -146.75 136.14 22.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 177.9 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -91.3 55.83 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -176.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -174.8 -51.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 178.64 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.39 155.67 34.45 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 173.003 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.0 m 55.55 50.43 14.58 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -177.673 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -81.54 64.8 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 -172.109 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.4 m -114.4 -59.33 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.401 -173.732 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 mm -89.36 -41.61 13.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.2 tt -61.41 -19.84 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 178.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -49.94 -41.52 46.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.426 1.079 . . . . 0.0 110.252 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.9 tt0 -82.53 -48.65 10.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 110.29 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 59.7 m -60.27 -36.22 77.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 -173.792 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 15.0 ttmm -68.64 -77.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 -171.593 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.9 m -61.49 -22.42 65.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 -160.357 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.2 m -48.63 -65.68 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 177.528 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.3 mmt -102.94 -10.44 19.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 -169.053 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.437 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 5.0 t -79.78 -3.93 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -177.38 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -37.92 -55.69 1.19 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.253 171.513 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 31.6 ptt-85 -86.66 -16.79 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 110.305 -173.713 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 3.0 m -95.47 7.02 47.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 108.334 -177.644 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 54.5 tt0 -51.52 -34.44 36.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 -179.369 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -51.53 -45.35 62.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.779 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 37.8 tp60 -91.6 -38.9 12.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -170.013 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.0 tm-20 -77.78 -27.88 50.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 110.276 -174.508 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 24.8 t80 53.23 58.86 4.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.163 . . . . 0.0 111.057 -162.834 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.192 157.945 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 3.3 p . . . . . 0 N--CA 1.454 -0.238 0 N-CA-C 108.224 -1.028 . . . . 0.0 108.224 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.8 m-20 -78.06 75.91 4.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 109.328 -169.242 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -68.72 -35.75 71.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -178.323 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.17 37.31 3.73 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.453 1.096 . . . . 0.0 111.012 -169.308 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.7 t-20 -77.21 -60.55 2.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 0.792 . . . . 0.0 109.272 178.877 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.4 tp -97.39 -37.15 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 -168.534 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 19.5 p -71.69 -27.04 62.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.46 -168.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.1 t -49.88 -45.09 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.045 -179.316 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -84.73 -45.68 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 -178.713 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -67.46 -27.39 66.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 108.356 -166.02 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 83.8 mt-30 -64.7 -39.74 94.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 110.266 177.341 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.9 mtt -75.52 -27.44 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.993 -176.488 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 48.2 mm-40 -70.13 -52.7 21.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.239 -173.378 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -162.82 80.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.529 -167.4 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.404 ' O ' ' CB ' ' A' ' 19' ' ' ASN . 3.7 tmtm? -164.4 -55.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -169.324 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . 0.404 ' CB ' ' O ' ' A' ' 18' ' ' LYS . 17.3 t-20 82.11 -58.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 166.438 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 28.6 p -72.52 -19.24 61.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.421 1.076 . . . . 0.0 108.271 -177.049 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 67.9 22.02 8.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.277 167.09 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -99.96 169.45 9.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.6 1.188 . . . . 0.0 109.361 -174.345 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -138.39 33.81 2.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 167.409 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -172.61 41.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -161.916 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -173.77 -70.49 0.05 OUTLIER Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -175.445 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 65.9 m -72.16 -54.43 9.72 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.241 -1.022 . . . . 0.0 108.241 -175.743 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.8 t70 43.18 43.82 4.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 176.22 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 17.7 m -100.62 -59.29 1.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 110.372 -179.687 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.7 mm -92.22 -39.58 11.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.358 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -73.27 -7.8 10.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -175.452 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -44.79 -47.18 10.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.439 1.087 . . . . 0.0 110.264 176.582 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -90.25 -43.87 10.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 179.394 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.7 t -68.64 -20.92 64.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.278 -166.426 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.81 -69.35 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.276 179.031 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 37.8 m -62.79 -16.82 59.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.392 -167.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' SER . . . . . 0.416 ' OG ' ' N ' ' A' ' 37' ' ' MET . 82.8 p -33.15 -71.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.976 167.18 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.416 ' N ' ' OG ' ' A' ' 36' ' ' SER . 26.2 mmt -96.78 -30.11 13.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 111.038 -178.058 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 67.4 t -81.8 -4.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -160.765 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -47.73 -41.22 22.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 169.407 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.8 tmm_? -61.67 -42.39 98.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.247 177.042 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 35.8 t -100.17 19.21 16.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 108.313 -169.741 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -60.86 -18.73 57.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.251 174.453 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 12.7 t30 -50.39 -43.57 54.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 170.522 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 43.1 tt0 -96.48 -47.93 5.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.33 -174.48 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -74.33 149.76 40.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 -176.683 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -78.54 -0.52 29.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -164.716 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -177.153 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 42.2 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.371 -0.974 . . . . 0.0 108.371 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.1 t0 -66.64 100.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 -163.308 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.4 tt -61.83 -36.55 74.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 174.794 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.86 28.79 13.88 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -159.621 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -79.33 -34.24 42.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 0.766 . . . . 0.0 109.341 179.641 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -106.65 -40.13 5.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 -163.357 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -69.98 -20.39 63.3 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 42.8 t -44.41 -40.48 5.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.984 171.719 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -77.77 -55.47 5.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.266 179.817 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.2 m -63.27 -35.97 82.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 108.334 -164.023 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.2 mm-40 -58.77 -40.93 85.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 110.263 -172.228 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.7 mtm -89.18 -33.94 16.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.031 -179.35 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.3 tt0 -66.46 -48.03 71.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.245 -171.094 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -158.59 75.33 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.574 -171.43 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -157.01 -63.53 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -177.491 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.6 t30 59.91 168.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 -159.108 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.2 m 78.56 -51.81 0.47 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 -178.42 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 77.92 40.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 168.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -146.17 154.65 42.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -178.058 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.58 -49.67 45.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -176.371 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 19.9 p-10 -82.28 -37.17 26.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.092 . . . . 0.0 109.266 -176.068 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.92 117.93 10.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 -177.58 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.1 m 69.16 21.47 7.2 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.352 -0.981 . . . . 0.0 108.352 174.221 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.9 t70 -51.08 114.47 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -174.318 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -154.49 -59.35 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 172.018 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -81.41 -43.33 20.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.227 -176.6 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 8.0 tt -63.38 -20.15 25.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -175.448 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -58.28 -37.72 75.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.243 177.664 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -91.32 -45.92 8.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.132 . . . . 0.0 110.335 177.762 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.4 t -59.69 -44.54 93.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 108.301 -171.753 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.3 ttmm -61.58 -65.01 0.76 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.099 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 48.2 m -58.71 -24.25 61.12 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.452 -163.645 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 47.1 m -50.24 -67.41 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 177.346 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -97.3 -14.66 21.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.171 . . . . 0.0 110.968 -169.912 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 95.5 t -87.12 -3.21 8.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.418 1.073 . . . . 0.0 109.266 177.067 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -52.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 176.611 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.81 -10.12 57.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.339 -169.594 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 71.5 m -107.27 15.48 25.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.365 1.041 . . . . 0.0 108.34 178.427 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -63.5 -11.97 28.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.257 -175.194 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -39.27 -47.2 1.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.292 166.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 17.5 tp60 -88.38 -45.15 10.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 -172.11 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -73.3 -25.14 60.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.282 -169.443 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.8 t80 47.26 76.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -170.544 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.0 pp20? . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 -176.029 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -81.23 74.48 8.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.338 176.162 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.9 tp -43.1 116.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 169.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.31 1.51 41.11 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 165.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -69.83 -30.22 67.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 0.779 . . . . 0.0 109.31 -176.328 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -90.15 -37.08 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -173.859 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' THR . . . . . 0.431 ' O ' ' N ' ' A' ' 13' ' ' CYS . 37.3 p -68.4 -39.54 81.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.49 -170.733 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 t -46.01 -37.71 6.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.974 -172.147 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 56.8 tt0 -71.02 -41.08 71.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 10' ' ' THR . 52.1 m -75.62 -35.55 60.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 108.36 -169.634 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.7 mm100 -46.97 -73.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.334 -167.6 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.0 mtt -75.53 -11.61 60.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -162.407 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -66.98 -36.76 82.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 110.29 178.78 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -166.43 62.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.392 1.058 . . . . 0.0 109.674 -169.602 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 12.8 mtpp -136.55 149.84 48.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 166.744 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -95.96 -16.65 21.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.408 1.068 . . . . 0.0 109.316 170.579 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.8 p -141.02 126.15 18.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.259 167.162 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -69.5 -17.77 63.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.229 -169.715 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -61.52 117.38 5.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 176.774 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.48 -53.58 45.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.276 -169.576 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -72.64 -28.6 62.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 109.267 -174.307 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -60.35 -59.69 9.89 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 -171.695 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.415 ' O ' ' C ' ' A' ' 27' ' ' ASP . 99.5 m -89.97 -43.03 10.83 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -177.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.415 ' C ' ' O ' ' A' ' 26' ' ' CYS . 6.3 p-10 38.23 47.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.322 -178.393 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 18.7 m -90.15 -70.69 0.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.422 -174.665 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -95.5 -29.7 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -178.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -10.22 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 109.266 -175.802 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -38.5 -49.71 1.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 169.046 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -88.73 -31.33 18.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 -169.182 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 3.0 t -69.79 -36.5 75.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.235 -179.02 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 31.1 ttpt -71.39 -70.64 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -168.653 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.56 -21.89 64.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.395 -161.734 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 50.6 m -41.79 -61.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 173.55 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.3 mmt -98.85 -18.5 17.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 -174.45 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 40.2 t -92.43 -4.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.221 -170.354 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -45.02 -49.42 11.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -177.895 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 40.4 ttm180 -66.55 -30.57 70.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.345 -176.486 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -100.4 21.88 12.49 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 108.353 -173.857 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -50.32 -30.14 11.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.243 179.062 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.7 t30 -59.75 -48.78 80.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 179.419 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 85.4 mm-40 -79.46 -35.54 40.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -165.568 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.432 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -81.0 -3.57 52.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 175.876 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.432 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.1 p90 30.45 80.43 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 0.0 110.955 -163.618 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 110.395 -174.594 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.314 -0.995 . . . . 0.0 108.314 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.69 110.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.383 -170.918 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 27.7 pt -69.68 -25.66 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 175.052 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.18 40.31 2.46 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.933 -168.067 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -94.34 -35.21 12.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.7 tp -102.96 -41.53 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 -175.663 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.1 p -71.21 -20.01 62.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.401 -172.348 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.3 t -50.44 -38.89 45.88 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.577 1.173 . . . . 0.0 109.978 169.853 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.3 tt0 -80.5 -52.43 7.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.255 177.07 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 34.5 m -60.57 -41.59 94.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 108.217 -165.174 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -60.17 -44.7 94.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.33 -172.559 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 26.5 mmt -78.32 -33.8 49.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 -179.049 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 7.9 tp-100 -71.54 -51.29 24.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.292 -169.892 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -152.46 63.17 0.81 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 -168.612 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -162.32 -63.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 -177.374 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.1 m120 57.7 177.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.351 -159.189 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 81.58 -44.93 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.107 . . . . 0.0 108.249 175.089 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.2 tt0 66.46 52.22 1.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.265 162.722 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.0 m-20 -140.52 116.13 10.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -176.163 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -86.83 62.75 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.594 1.184 . . . . 0.0 109.236 178.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -176.38 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.286 -178.08 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -80.19 -55.33 3.53 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.578 1.174 . . . . 0.0 111.0 -171.326 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.2 m -91.3 60.09 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -171.05 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.4 p-10 -83.11 100.72 10.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 109.355 -173.719 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -152.39 -66.22 0.17 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 110.362 168.165 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -82.87 -36.57 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.583 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 12.4 tt -69.8 -20.03 23.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 -174.648 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -55.44 -49.23 72.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -86.22 -40.62 15.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -176.798 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.5 t -63.36 -30.98 72.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -175.804 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -76.18 -60.84 2.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 176.267 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.0 m -52.94 -33.3 50.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.379 -171.063 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 13.9 m -41.97 -64.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.102 -177.313 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 26.3 mmt -96.42 -29.92 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -173.083 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 73.5 t -80.62 -6.96 10.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.61 1.194 . . . . 0.0 109.335 -169.307 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -38.84 -48.95 1.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 110.35 167.018 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.5 ppt_? -84.42 -10.52 57.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -169.875 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 39.4 m -111.74 18.59 18.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 108.339 175.707 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -59.81 -21.74 61.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -175.69 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -45.15 -39.1 5.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.298 176.497 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -87.82 -52.28 5.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.279 179.673 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 11.0 tt0 -58.42 129.92 44.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.251 -172.629 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 62.7 t80 -71.67 67.05 0.54 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 110.975 164.734 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.9 tt0 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -174.953 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 p . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.369 -0.974 . . . . 0.0 108.369 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 6' ' ' ILE . 4.0 m-20 -157.12 -65.25 0.1 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.3 -174.594 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 5' ' ' ASP . 9.7 tt 30.74 56.63 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -163.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 168.64 42.14 0.03 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.474 1.108 . . . . 0.0 110.998 168.279 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -98.49 -54.63 2.98 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.482 0.754 . . . . 0.0 109.25 -173.635 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 8.4 tp -102.05 -31.92 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.071 . . . . 0.0 109.274 -170.114 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 9.9 p -65.95 -39.56 90.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.377 -173.689 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 46.0 t -52.19 -37.09 53.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 0.0 109.996 -173.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.0 tt0 -71.67 -27.9 63.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 -174.009 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 72.6 m -92.26 -33.89 14.47 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.457 1.098 . . . . 0.0 108.301 -175.47 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.2 mm-40 -55.75 -52.42 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -164.195 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 90.5 mtp -74.98 -30.34 61.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.591 1.182 . . . . 0.0 111.007 -175.192 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 2.7 mp0 -82.66 -41.75 19.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.324 -161.883 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -153.57 56.19 0.75 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 109.691 -176.763 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.66 100.0 2.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 177.136 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -58.18 139.23 55.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 84.23 -35.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 108.267 164.759 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 82.73 55.51 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 149.647 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 43.3 p-10 -148.76 157.66 43.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -176.69 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -92.73 -22.67 19.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -176.1 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 5.5 p-10 -84.31 -14.93 48.33 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.101 . . . . 0.0 109.362 -169.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -151.06 -179.04 26.45 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -173.139 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 60.0 m 58.08 24.87 11.7 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 175.589 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.2 p-10 -85.41 70.55 10.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 -160.827 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.5 m -96.23 -56.63 2.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.444 174.59 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.4 mm -86.3 -33.34 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -172.629 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 1.1 tp -68.68 -14.02 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -174.901 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -47.58 -45.95 27.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 177.016 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -83.17 -45.84 13.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.222 -179.757 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.04 -30.45 70.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 108.333 -166.812 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 38.2 ttmt -73.22 -75.7 0.14 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.439 1.087 . . . . 0.0 109.251 -173.114 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 36' ' ' SER . 22.1 m -59.92 -23.24 63.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 110.377 -160.516 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 35' ' ' THR . 93.7 p -36.63 -72.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.031 174.735 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 38.1 mtt -107.24 -3.59 19.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 -171.459 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 53.9 t -87.54 -4.55 9.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 177.698 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -44.47 -46.79 9.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 172.285 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.93 -17.79 60.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -173.616 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 98.1 m -113.47 18.58 17.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 108.332 -178.327 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 18.1 pt20 -55.28 -31.43 61.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -174.284 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.8 t30 -63.51 -42.72 98.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.715 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 36.9 tp60 -78.75 -42.2 28.7 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.5 1.125 . . . . 0.0 110.219 -170.152 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.512 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 3.3 tt0 -94.1 23.87 4.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.419 1.074 . . . . 0.0 110.321 -179.35 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.512 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 11.1 p90 37.61 45.97 0.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.952 173.276 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.3 tp10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 176.919 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . 0.417 ' SG ' ' N ' ' A' ' 5' ' ' ASP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.437 ' O ' ' C ' ' A' ' 6' ' ' ILE . 5.7 t0 -174.33 -49.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 175.406 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.437 ' C ' ' O ' ' A' ' 5' ' ' ASP . 3.3 tt 37.62 47.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.492 1.12 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 179.91 37.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 111.031 169.233 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -101.09 -56.43 2.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 0.713 . . . . 0.0 109.279 -170.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.1 tp -95.88 -30.98 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.246 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 15.6 p -72.45 -34.27 67.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 -174.641 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -52.94 -41.51 64.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.059 -171.601 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.7 tt0 -67.37 -51.02 57.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.225 -175.724 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 86.8 m -69.81 -36.7 75.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.284 -170.743 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 67.9 mt-30 -58.95 -40.48 84.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -176.293 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.3 mtt -81.05 -42.53 20.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 178.662 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 8.3 tp-100 -66.31 -50.73 62.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.167 . . . . 0.0 110.265 -167.005 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.77 74.93 1.24 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 109.594 -170.793 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -162.04 -55.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 -178.048 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 12.7 m120 61.47 24.09 14.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.252 176.351 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -162.16 102.04 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.265 165.344 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 tm-20 -66.79 -31.2 71.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 -161.605 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -54.92 115.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -170.698 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.3 75.83 3.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.162 . . . . 0.0 109.296 -177.573 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -176.08 -58.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.123 . . . . 0.0 109.309 173.832 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.12 -39.03 95.97 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.429 1.08 . . . . 0.0 110.979 -164.501 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.3 m -101.8 3.66 39.63 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -170.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 32.3 t0 -53.83 108.18 0.33 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -158.517 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -151.84 -57.15 0.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 110.332 171.868 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.5 mm -76.09 -32.81 23.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.428 1.08 . . . . 0.0 109.314 179.091 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.2 tt -77.76 -7.8 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -176.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -54.99 -55.35 31.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -176.716 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -81.84 -38.41 25.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.589 1.181 . . . . 0.0 110.288 -176.469 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.0 t -59.26 -34.31 72.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.361 -178.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -70.8 -70.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 174.255 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 87.3 m -50.87 -37.36 42.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.436 -164.307 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 21.0 m -42.96 -63.56 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 -173.575 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.1 mtm -100.87 -22.0 14.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -171.533 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 73.3 t -84.91 -2.08 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.293 -172.688 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -43.83 -38.08 3.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 164.314 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 4.6 tmm_? -73.83 -45.97 48.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 178.852 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -95.51 11.5 32.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 108.384 -165.619 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -54.08 -21.02 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 171.618 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -43.1 -42.53 4.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.553 1.158 . . . . 0.0 109.369 173.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -106.42 -52.99 2.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 -176.506 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -59.84 147.03 39.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 -176.666 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -77.54 7.95 4.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 110.99 -176.77 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 20.0 tp10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 162.334 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.9 m-20 -113.14 99.03 7.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 171.432 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -58.82 146.91 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 172.506 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.45 -2.75 59.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.092 . . . . 0.0 110.932 178.73 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 28.1 t-20 -74.3 -42.02 60.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.334 -176.412 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -100.79 -39.79 7.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.421 1.076 . . . . 0.0 109.372 -173.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -69.09 -41.04 78.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 110.425 -168.544 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -50.4 -46.99 56.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 110.021 -175.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -64.79 -47.76 76.93 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 110.294 -175.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 19.5 m -71.04 -28.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 108.311 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -77.66 -35.99 51.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.315 -177.741 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 11.4 mmt -69.42 -43.06 74.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 111.028 175.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 41.4 mm-40 -61.7 -53.69 52.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 110.29 -167.768 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.76 79.43 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.559 -167.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.48 95.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 -169.413 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -66.72 -37.75 85.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -167.825 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 27.6 m -74.79 -34.43 62.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 -176.056 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 67.29 38.45 3.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 169.144 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -137.79 159.28 42.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 -179.254 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -86.74 172.39 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 158.84 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 23' ' ' ALA . 5.4 p30 36.95 44.59 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.313 -175.164 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.31 114.58 0.54 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -177.506 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 37.4 m 58.25 47.18 14.56 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -173.89 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 82.6 m-20 -72.97 83.14 1.23 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.264 -176.569 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 21.7 m -123.87 -58.71 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 176.263 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.4 mm -89.03 -44.69 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.34 -174.219 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . 0.431 ' O ' ' N ' ' A' ' 34' ' ' LYS . 2.1 tt -53.78 -32.8 22.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.397 171.569 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -54.53 -47.5 73.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.357 -165.058 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -76.88 -32.94 57.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 110.276 -178.793 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 t -67.51 -29.94 69.48 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.093 . . . . 0.0 108.274 179.482 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 30' ' ' ILE . 24.0 ttpp -70.59 -73.48 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -164.505 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.8 m -56.96 -27.31 61.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.388 -166.89 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.0 m -42.38 -59.54 1.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.984 178.72 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.7 mmt -99.59 -26.04 14.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 -175.602 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 12.7 t -75.87 -7.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.248 -170.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 2.6 tp10 -53.23 -31.25 42.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.333 168.551 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 41.9 ttm180 -78.75 -33.7 46.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.293 176.715 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 70.8 m -95.3 21.09 8.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.561 1.163 . . . . 0.0 108.295 -177.863 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 32.4 tt0 -54.23 -36.74 63.86 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -171.671 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 67.3 t30 -73.27 -35.48 66.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.306 -176.352 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -84.67 -60.72 1.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.577 1.173 . . . . 0.0 110.263 -171.611 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -62.7 172.21 1.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.349 168.775 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 p90 -94.48 8.1 43.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 111.056 -165.792 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -177.812 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.6 m-20 -120.2 41.91 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 -159.709 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 30.5 pt 38.96 -158.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 -168.925 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 87.18 -0.63 85.96 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 157.576 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -90.45 -55.83 3.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 0.791 . . . . 0.0 109.315 -161.345 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.6 tp -79.36 -30.7 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.338 177.918 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 71.3 p -69.94 -22.81 63.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.336 -165.35 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.3 t -47.92 -37.54 14.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 173.392 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -76.97 -42.46 38.91 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.276 -178.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 10.1 m -75.44 -34.48 60.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 108.284 -168.13 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -74.84 -35.71 62.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.291 -163.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.6 ptt? -86.36 -23.24 26.25 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -174.466 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 -82.04 -63.12 1.45 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -167.323 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -136.27 41.9 2.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.425 1.078 . . . . 0.0 109.577 -162.795 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -156.96 82.48 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -162.273 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.4 t-20 -55.01 160.98 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.219 170.343 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.0 m 80.74 -48.82 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 108.266 177.531 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 77.03 39.64 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.327 163.027 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -142.44 152.85 43.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.366 -173.733 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -80.06 -28.79 39.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.225 169.927 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -104.93 37.3 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -168.083 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -147.27 -104.35 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 0.0 111.031 -178.8 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.439 ' O ' ' C ' ' A' ' 27' ' ' ASP . 67.2 m -77.64 -39.66 44.44 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.231 -1.025 . . . . 0.0 108.231 -165.324 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.439 ' C ' ' O ' ' A' ' 26' ' ' CYS . 25.4 t70 42.64 77.69 0.06 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.371 152.046 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 12.9 m -130.62 -62.66 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.363 177.283 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 tp -77.1 -24.54 15.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.383 179.356 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.4 tt -69.66 -15.8 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 0.0 109.299 -174.103 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -52.51 -62.72 1.46 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 0.0 110.378 -175.731 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.3 pm0 -90.91 -20.37 22.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 -173.622 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.4 t -69.03 -30.71 69.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 108.313 175.807 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.1 ttmm -80.92 -64.16 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.568 1.167 . . . . 0.0 109.302 174.037 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 42.5 m -56.5 -31.32 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 110.403 -162.458 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.9 m -47.16 -67.31 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.978 -177.144 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 13.1 mtm -98.77 -6.4 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -169.747 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 97.7 t -97.43 0.33 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.298 179.2 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -54.18 -46.37 72.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.309 -178.066 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.4 ppt_? -63.98 -20.68 66.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -178.818 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 43.9 t -109.85 20.43 18.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.16 . . . . 0.0 108.284 -174.602 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -54.7 -25.93 30.53 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.454 1.096 . . . . 0.0 110.292 178.254 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.7 t-20 -39.06 -48.35 1.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 173.761 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 39.0 tp60 -90.11 -44.91 9.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 110.338 -172.067 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.61 -26.55 63.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -167.599 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 t80 47.79 68.93 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 111.068 -178.481 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 31.6 tp10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 -178.413 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 108.342 -0.984 . . . . 0.0 108.342 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 29.9 t0 -93.72 34.09 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -151.097 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.0 tt 41.75 33.61 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 109.324 178.77 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 31.23 0.52 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.538 1.149 . . . . 0.0 111.036 -170.169 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 19.3 p-10 -96.58 -40.38 9.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.272 -178.24 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.2 tp -108.76 -40.24 4.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 173.284 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -65.43 -39.97 92.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.426 -165.749 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.1 t -52.22 -36.37 52.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.981 -170.552 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -68.94 -43.69 74.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.261 -178.268 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 95.7 m -81.93 -22.81 36.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 108.305 -170.912 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 34.8 mm-40 -63.74 -33.28 75.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.274 -178.564 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.7 mtt -90.55 -6.83 54.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -177.498 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -86.85 -49.23 7.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 -169.802 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -155.05 36.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.579 -166.386 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -138.36 97.81 3.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.307 -164.41 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . 0.428 ' O ' ' CB ' ' A' ' 20' ' ' CYS . 66.5 m-80 -58.36 150.16 22.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.582 1.177 . . . . 0.0 109.257 164.113 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.428 ' CB ' ' O ' ' A' ' 19' ' ' ASN . 0.4 OUTLIER 84.6 -39.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 108.357 174.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 65.26 45.38 2.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.347 165.697 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -163.42 165.91 23.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.281 -172.765 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -118.72 93.07 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.285 177.396 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 40.7 m-80 -140.79 -54.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.873 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -158.4 48.89 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 110.972 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 m -116.38 5.96 13.59 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 170.068 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -59.52 119.49 7.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -161.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -153.44 -66.57 0.15 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.492 1.12 . . . . 0.0 110.375 167.285 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.9 tp -88.15 -22.39 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -174.722 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . 0.413 ' O ' ' N ' ' A' ' 34' ' ' LYS . 4.2 tp -66.49 -24.48 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.423 1.077 . . . . 0.0 109.258 176.7 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -55.47 -36.32 66.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 -166.152 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 87.7 tt0 -75.13 -43.12 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -178.542 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 34.9 m -62.82 -32.75 74.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 108.312 175.843 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 30' ' ' ILE . 13.7 ttmm -78.36 -76.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.241 -159.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.4 m -55.93 -31.13 62.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.375 -164.645 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.8 m -43.75 -60.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.023 -177.196 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -98.12 -27.87 14.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 111.038 -175.438 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 39.4 t -75.11 -3.03 4.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -173.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -39.78 -49.12 2.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 159.04 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.81 -17.25 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.118 . . . . 0.0 110.284 -170.732 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 18.7 m -96.06 5.65 50.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.296 176.432 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -52.34 -34.39 47.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 110.3 -176.015 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -64.51 -27.54 69.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -171.04 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.0 tt0 -89.36 -45.35 9.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.411 1.069 . . . . 0.0 110.29 172.726 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.99 179.17 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.376 -177.421 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 20.9 p90 -112.54 37.74 2.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 173.739 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.273 -167.863 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 175.6 -42.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -158.639 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.1 tt 38.25 83.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.294 -175.882 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 153.38 -30.1 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.496 1.122 . . . . 0.0 110.954 -176.793 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.4 p-10 -64.72 -31.87 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.353 -166.143 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -92.37 -37.81 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -172.226 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' CYS . 7.4 p -71.21 -34.71 71.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -173.181 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.3 t -44.83 -45.9 10.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.006 -169.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 55.9 tt0 -69.5 -36.23 76.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.289 -177.042 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' O ' ' A' ' 10' ' ' THR . 12.4 m -74.47 -30.59 61.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.258 -173.079 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -63.85 -38.64 91.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.319 -176.737 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 74.3 mtm -82.57 -15.42 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -175.833 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.5 tp60 -75.85 -48.23 22.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.267 -167.414 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -165.2 36.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.653 -166.428 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.21 91.39 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -166.548 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -65.79 -33.48 75.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -173.086 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.5 m -72.97 -36.8 67.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 108.298 -178.17 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 64.54 42.88 4.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.371 174.154 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -147.53 165.23 30.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 173.52 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -93.59 178.64 5.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.332 159.225 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 64.42 21.84 12.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 173.67 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -174.29 159.06 27.99 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.525 1.14 . . . . 0.0 111.024 176.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.1 m 49.6 38.5 15.05 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -177.352 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -80.72 70.83 7.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 -161.547 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.0 m -116.91 -61.77 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.481 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 tp -90.19 -29.62 4.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -170.493 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.8 tt -66.65 -27.43 40.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 171.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 32.4 tt0 -54.08 -45.08 71.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.265 -163.793 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -76.67 -33.69 58.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.127 . . . . 0.0 110.295 -179.205 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 t -67.45 -30.43 70.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 108.218 178.849 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' ILE . 31.5 ttpt -76.87 -67.11 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -164.515 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 7.9 m -60.38 -19.72 56.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.408 -166.372 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' SER . . . . . 0.43 ' OG ' ' N ' ' A' ' 37' ' ' MET . 71.7 p -37.51 -71.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.06 174.531 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.43 ' N ' ' OG ' ' A' ' 36' ' ' SER . 31.8 mmt -92.51 -23.22 19.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.021 -177.135 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.8 t -79.58 -6.87 9.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.28 -166.254 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -55.34 -36.38 66.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 110.332 175.294 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.59 -12.69 41.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.184 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.5 m -102.38 18.87 19.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.18 . . . . 0.0 108.304 174.49 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 9.8 tt0 -54.04 -33.83 58.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.31 -172.291 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -58.02 -50.62 72.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 177.188 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 26.1 mm-40 -77.62 -46.8 20.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.446 1.091 . . . . 0.0 110.34 -163.097 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.461 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 2.4 tt0 -89.17 13.89 12.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.3 -178.437 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.461 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 3.3 p90 32.84 54.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -175.24 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 -177.613 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -78.75 107.16 11.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 176.789 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -55.57 -35.49 38.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 109.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -85.08 53.64 4.82 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.527 1.142 . . . . 0.0 111.053 -170.338 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.2 t30 -94.02 -42.62 8.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 0.737 . . . . 0.0 109.338 173.017 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 -40.17 4.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.272 -172.27 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 17.6 p -70.7 -22.58 62.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.513 1.133 . . . . 0.0 110.373 -174.477 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 32.4 t -47.09 -40.59 15.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.061 173.63 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.0 tt0 -80.82 -52.31 7.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.331 -178.133 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.1 m -64.89 -34.69 79.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 108.326 -167.324 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 17.6 mm-40 -58.51 -36.95 74.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.259 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 84.4 mtp -86.03 -39.04 17.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.976 -177.004 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 19.2 mm100 -66.07 -48.56 70.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.836 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.49 67.86 0.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 109.602 -170.606 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -164.49 -53.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 -178.563 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 85.07 -55.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 158.443 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 15.2 p -69.64 -21.96 63.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 -179.351 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 67.69 45.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 110.274 170.43 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -144.99 130.72 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.579 1.174 . . . . 0.0 109.344 -179.153 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.51 -53.54 22.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -170.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -87.33 -28.43 22.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -171.291 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.36 -44.92 92.64 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.432 1.083 . . . . 0.0 111.036 -164.112 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 12.8 m -119.17 22.01 12.03 Favored 'General case' 0 C--N 1.327 -0.41 0 N-CA-C 108.234 -1.024 . . . . 0.0 108.234 -172.519 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -51.97 112.44 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 -162.149 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 6.4 m -150.44 -58.2 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.368 174.872 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 mm -83.17 -38.34 14.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -67.47 -13.9 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -173.381 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -50.38 -43.57 54.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.375 170.866 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 39.9 tt0 -81.33 -47.54 13.16 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.109 . . . . 0.0 110.374 -176.81 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -67.26 -40.43 86.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 108.312 -169.919 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 22.0 ttmm -65.72 -69.45 0.3 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.252 -170.855 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.3 m -53.34 -31.99 47.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -163.398 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 40.9 m -48.19 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.98 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 18.5 mmt -102.57 -8.91 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -164.8 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 73.1 t -90.96 -4.73 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -178.069 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -53.07 -35.38 59.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 179.036 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.8 tmm_? -62.09 -40.42 95.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -97.9 22.62 9.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.068 . . . . 0.0 108.258 -172.618 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -55.33 -31.27 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -177.258 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -53.52 -35.44 60.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.588 1.18 . . . . 0.0 109.316 -179.894 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 mp0 -86.04 -48.33 8.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.283 177.71 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.35 153.63 37.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.272 -165.578 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . 1.5 p90 -87.63 38.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 111.012 -169.532 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.7 tp10 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.249 -153.016 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.0 p . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' ILE . 3.9 m-20 -94.07 -39.01 10.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -176.193 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' ASP . 5.5 tp 38.82 82.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.324 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.94 -26.6 1.61 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.452 1.095 . . . . 0.0 110.987 -179.722 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -60.22 -59.95 4.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 0.0 109.3 -164.462 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.8 tp -69.93 -33.42 55.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -170.264 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 1.2 p -69.08 -45.93 69.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 110.41 -174.556 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.4 t -53.1 -42.06 65.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.031 -167.488 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.3 tt0 -62.66 -51.32 67.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -175.63 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.3 m -68.62 -37.42 79.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.297 -175.222 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -61.56 -45.96 91.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 -176.266 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.3 mtt -68.56 -42.95 77.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 111.031 176.253 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 65.0 tt0 -64.64 -53.97 39.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -168.046 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.22 71.62 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.593 -169.7 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.71 92.79 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.083 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.7 p30 -60.51 128.97 39.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 164.33 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 63.49 127.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.307 -158.409 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.7 mt-10 -97.15 8.96 43.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -178.701 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -68.57 128.96 38.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.127 . . . . 0.0 109.208 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.38 -49.98 61.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -177.856 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -90.34 -15.28 31.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -169.352 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -74.53 -71.08 1.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -170.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.4 ' O ' ' C ' ' A' ' 27' ' ' ASP . 93.9 m -79.33 -41.79 27.15 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 -175.356 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' CYS . 65.4 t0 44.95 61.44 2.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.339 164.79 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 7.9 m -132.1 -67.04 0.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.406 179.661 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -83.85 -34.92 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -177.437 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 9.0 tp -64.03 -26.23 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.729 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -52.29 -46.52 65.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.305 -160.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 14.2 tp10 -82.17 -36.65 27.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 110.395 -178.124 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 7.7 t -60.75 -27.09 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 108.284 178.3 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 20.2 ttpp -80.12 -72.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -171.809 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 4.8 m -59.21 -22.54 61.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.434 1.084 . . . . 0.0 110.462 -165.921 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 87.8 p -37.03 -66.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 174.237 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -99.25 -25.27 14.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.403 1.064 . . . . 0.0 110.965 -176.523 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 53.5 t -82.48 -4.59 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 -167.103 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 26.9 tp10 -58.42 -34.3 70.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 110.218 167.783 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 43.3 ttm180 -69.49 -35.91 76.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.0 m -96.73 15.49 21.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 108.331 -175.35 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.4 tt0 -55.01 -26.26 35.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.294 -178.26 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -44.66 -56.14 4.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 173.687 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -91.1 -44.74 9.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -169.033 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 16.0 tp10 -56.95 -32.6 66.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.332 178.701 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.7 t80 65.48 26.38 11.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.666 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 178.629 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 9.1 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 174.68 -45.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.264 -175.047 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.435 ' CG1' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER 59.52 17.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.279 173.213 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -153.02 26.71 0.81 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.5 1.125 . . . . 0.0 111.021 -178.657 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -91.68 -39.41 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 0.765 . . . . 0.0 109.297 -167.918 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.2 tp -109.49 -43.53 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 172.55 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 14.6 p -59.99 -46.54 89.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.15 . . . . 0.0 110.455 -167.236 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.4 t -51.84 -45.51 64.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.994 -179.692 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.4 tt0 -68.99 -50.85 45.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.314 -173.251 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -71.21 -28.75 64.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 108.278 -172.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -68.28 -50.64 52.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 15.7 mmt -60.3 -36.47 77.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.99 178.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 12.9 mm100 -63.45 -51.64 64.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 110.237 178.243 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.89 115.53 3.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -177.635 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -173.43 -52.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 170.074 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.1 m120 53.49 49.93 18.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 109.321 -167.362 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 47.2 t -156.14 -52.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -173.517 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 61.09 49.42 5.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 169.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -147.84 119.62 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 174.66 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.87 -36.31 75.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 -177.198 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 18.2 p-10 -82.81 -19.93 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -175.067 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -87.94 -92.93 1.02 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.961 -167.775 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 88.6 m -70.81 -58.02 4.05 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 -166.722 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 52.4 t0 45.07 72.88 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 171.381 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 20.1 m -125.76 -58.67 1.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.394 1.059 . . . . 0.0 110.433 176.456 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.6 tp -86.48 -4.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.329 179.35 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.0 mm -95.22 3.72 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 173.856 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.8 tt0 -51.46 -48.03 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 110.306 177.147 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -79.88 -41.49 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -177.899 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 14.2 m -62.05 -42.03 98.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 1.072 . . . . 0.0 108.289 -174.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt -65.87 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.346 -162.861 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 47.0 m -56.54 -29.85 62.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.45 -164.051 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.4 m -47.45 -59.15 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.979 -179.1 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.9 mmt -96.06 -21.65 17.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 111.052 -174.662 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.421 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 54.0 t -90.27 3.45 6.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 109.298 -170.59 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 23.8 tp10 -52.21 -47.56 65.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.368 167.314 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 34.4 ttm180 -74.11 -43.96 55.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 173.047 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.8 t -78.83 4.78 13.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.307 -168.865 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 19.2 tt0 -43.84 -31.2 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 160.043 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.3 m-80 -42.9 -42.58 3.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 175.425 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 15.1 tp60 -92.81 -61.91 1.49 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 173.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.2 tp10 -73.83 146.25 44.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -166.342 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 44.6 t80 -75.55 66.9 1.98 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 111.05 171.902 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.1 tp10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 110.284 -178.646 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.5 t . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -176.13 58.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 -161.511 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.1 pt -71.3 -28.57 32.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 109.31 -172.552 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.08 -3.8 48.17 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -161.284 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -71.38 -35.87 71.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 -161.349 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 9.6 tp -88.89 -38.62 11.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -174.9 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 3.9 p -76.99 -18.54 58.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 110.41 -171.146 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -51.28 -38.79 54.73 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 166.008 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.1 tt0 -84.07 -38.35 20.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.318 -176.57 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 31.3 m -73.98 -47.03 40.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.303 -169.762 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 -61.85 -50.54 71.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.597 1.186 . . . . 0.0 110.263 -163.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.4 ptt? -61.56 -24.11 66.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 111.05 -178.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -85.01 -47.86 9.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 110.301 -171.664 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -150.41 45.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.622 -172.207 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -129.45 124.17 33.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.239 155.23 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 11.1 p-10 -67.62 143.66 55.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 150.242 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 82.62 -37.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 108.347 169.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 44.6 tt0 73.83 45.26 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 151.824 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -137.86 161.05 37.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -177.585 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -87.31 173.54 9.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.254 160.061 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 23' ' ' ALA . 6.0 p30 36.55 42.04 0.19 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -173.487 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.58 119.44 0.79 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.451 1.095 . . . . 0.0 111.028 179.813 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.5 m 74.18 7.8 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 175.122 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 73.0 m-20 -55.68 113.39 1.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -162.736 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 26.8 m -129.31 -67.6 0.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.61 1.194 . . . . 0.0 110.371 179.145 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 tp -91.05 -24.26 5.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 -179.642 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.9 tt -64.21 -21.28 28.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 109.329 -179.038 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -56.77 -43.76 81.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.278 -178.825 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -84.98 -44.03 13.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.242 178.716 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 t -65.38 -29.95 70.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 108.243 -168.507 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -78.03 -64.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 17.2 m -56.27 -29.87 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.431 -167.657 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 20.5 m -43.56 -57.06 3.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.965 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.7 mmt -95.54 -23.18 17.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.955 -175.446 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.412 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 43.9 t -91.98 -0.75 9.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -166.424 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -47.53 -45.24 26.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 174.629 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.31 -14.31 33.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 110.288 -175.082 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 28.5 m -98.9 18.43 17.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.277 177.176 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tm0? -55.0 -29.83 58.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.247 -173.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.2 t30 -46.11 -50.69 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -169.875 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.01 -30.45 16.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -165.51 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.403 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 1.3 tt0 -76.33 -19.82 57.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 176.62 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.403 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 4.4 p90 29.44 60.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 -162.079 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 155.193 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 24.8 tt0 66.41 151.76 0.06 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.47 1.106 . . . . 0.0 110.321 -173.819 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -92.34 46.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.355 174.598 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 61.77 155.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 108.346 -162.49 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -95.25 113.04 24.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 177.85 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -56.92 -33.92 43.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 177.637 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -95.63 38.35 3.14 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.59 1.181 . . . . 0.0 110.987 -170.86 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -79.69 -59.48 2.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 0.784 . . . . 0.0 109.281 -179.19 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.6 tp -96.63 -32.35 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 109.297 -165.528 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 2.5 p -64.14 -41.18 97.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -170.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.1 t -51.44 -35.56 40.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.032 -173.158 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -67.41 -39.76 85.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -175.053 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 75.8 m -84.78 -31.03 24.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 108.322 -174.591 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mm-40 -58.14 -51.64 68.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -172.037 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.7 mtt -68.43 -35.3 77.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -175.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -72.89 -56.03 5.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 -168.601 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -144.77 62.89 1.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.157 . . . . 0.0 109.563 -168.79 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.46 98.54 2.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -178.488 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 65.6 m-80 -59.63 118.93 6.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 169.569 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 20' ' ' CYS . 0.1 OUTLIER 67.31 117.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -168.35 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 mp0 -89.91 61.52 5.33 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.267 -174.242 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -143.12 139.59 30.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 -172.781 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.11 175.49 10.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 171.644 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 12.5 p30 47.18 34.94 3.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.219 166.386 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -153.12 -61.22 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.244 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 56.8 m -106.54 26.5 9.84 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.381 -0.97 . . . . 0.0 108.381 176.644 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -69.71 114.46 7.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -157.251 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.1 m -159.51 -61.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.857 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.8 mm -78.81 -39.24 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 177.459 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.8 tt -58.72 -28.48 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 179.316 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.8 -47.58 67.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.272 -167.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 45.2 tp10 -73.77 -40.65 63.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.301 -174.702 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 56.0 m -61.24 -32.97 72.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 108.287 176.851 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 42.5 tttt -80.41 -70.11 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.368 -169.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 9.2 m -53.0 -30.29 34.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.408 -168.333 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 19.4 m -49.81 -69.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.089 . . . . 0.0 110.029 179.817 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.8 mtm -101.29 -13.27 18.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 111.042 -165.886 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 92.7 t -92.3 -1.58 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.255 -174.29 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -54.26 -36.05 63.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.292 175.08 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 45.5 ttp180 -64.59 -32.23 73.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.254 176.385 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -97.9 15.65 23.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.308 -174.784 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -47.64 -38.03 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 -177.738 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -51.82 -45.28 63.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -178.462 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 65.2 tt0 -82.55 -43.14 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -176.749 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -23.8 64.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.306 -169.847 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 25.7 t80 54.86 69.87 0.68 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 111.06 -174.47 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -72.38 97.59 2.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.335 -164.639 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.1 m 69.89 -59.52 0.5 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 -171.515 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -159.27 -48.57 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 162.552 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -134.49 -54.69 0.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.46 1.1 . . . . 0.0 109.319 164.707 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.52 -69.98 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.491 1.119 . . . . 0.0 110.95 173.123 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 27.4 t -63.79 -34.45 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.41 0.712 . . . . 0.0 110.016 177.216 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 25.9 m -70.93 74.91 0.63 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.346 166.725 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.6 m -79.78 71.28 6.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.078 . . . . 0.0 110.378 -172.233 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 40.6 tp -78.42 118.8 20.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 174.717 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -57.56 -66.16 3.04 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.03 -175.334 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 81.42 2.22 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.487 1.783 . . . . 0.0 110.994 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.275 -178.431 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 pt20 -156.53 84.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.282 178.814 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -153.48 176.56 11.89 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 -171.318 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.25 155.25 1.03 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.33 172.049 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -77.42 113.05 14.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.237 166.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.1 tt -43.27 145.44 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 169.23 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 107.62 5.5 33.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.929 175.903 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -70.98 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 0.77 . . . . 0.0 109.378 -167.512 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.8 tp -79.39 -28.78 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -173.43 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 33.9 p -70.76 -19.61 62.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.463 -169.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.6 t -49.02 -39.92 28.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.975 171.852 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 50.9 tt0 -78.3 -54.19 6.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 177.45 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.2 m -60.81 -36.86 80.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 108.321 -165.504 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 76.7 mt-30 -66.24 -29.52 69.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -172.702 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.9 mtt -91.62 -8.45 47.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.037 -179.006 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -90.07 -49.44 6.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.382 -166.076 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -156.89 43.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.578 -166.207 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 27.7 mtpt -127.82 160.23 32.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 172.727 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.7 m-80 -122.43 36.98 4.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 168.302 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 80.9 m -150.62 -45.03 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 108.321 -164.279 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 71.52 35.64 1.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 164.795 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -148.9 153.14 37.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 178.505 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -72.29 -51.23 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.276 -173.661 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.1 p30 -75.41 -30.09 59.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.474 1.108 . . . . 0.0 109.323 -178.251 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.01 118.78 4.7 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -175.373 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 28.8 m 60.36 52.41 4.82 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -177.799 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -77.14 68.84 3.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -176.21 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.5 m -113.57 -63.91 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.614 1.196 . . . . 0.0 110.393 -175.562 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.6 tp -77.27 -31.01 17.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -178.343 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 2.5 tt -78.62 -7.83 10.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.079 . . . . 0.0 109.261 -170.428 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -46.86 -55.33 8.16 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.57 1.169 . . . . 0.0 110.242 173.851 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tp10 -83.14 -41.4 18.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -176.391 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.6 t -63.7 -30.33 71.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -172.157 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.9 ttpm? -79.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 175.472 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 92.8 m -61.67 -22.91 65.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.388 -164.031 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 11.7 m -48.39 -66.17 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.936 177.583 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 11.2 mtm -101.4 -7.41 22.94 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -170.703 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 73.3 t -96.07 0.14 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.225 176.665 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -48.68 -57.63 5.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -63.88 -22.77 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.593 1.183 . . . . 0.0 110.286 -178.126 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 38.4 t -103.87 15.67 28.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 108.327 -170.778 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.6 pt20 -62.32 -18.2 60.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.278 -171.352 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.3 t30 -45.97 -41.04 11.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.332 174.53 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 22.7 mm100 -90.35 -32.31 16.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 -172.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.4 OUTLIER -78.96 -16.1 57.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.226 -177.098 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.3 p90 30.7 79.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.994 -162.739 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.7 pm0 -56.97 140.64 48.17 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -175.808 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 83.0 p -165.4 52.77 0.11 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 -178.506 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -155.91 156.09 33.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -176.432 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -162.78 -56.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 -176.13 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.14 -55.95 5.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.578 1.174 . . . . 0.0 110.968 177.69 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.4 t 81.06 -59.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 0.0 109.964 165.923 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 8.9 t -140.33 24.22 2.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.559 1.162 . . . . 0.0 110.413 173.28 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 36.3 m -102.12 -50.73 3.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.363 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 69.1 tp -74.34 -51.15 15.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.337 178.915 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -108.16 -176.19 22.08 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 172.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -27.1 10.22 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.453 1.765 . . . . 0.0 110.993 176.638 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 169.912 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.404 ' N ' ' HD2' ' A' ' 1' ' ' ASP . 2.2 m-20 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -64.44 146.37 54.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 110.323 178.678 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -97.07 -33.43 11.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.161 . . . . 0.0 109.238 177.244 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -151.12 -83.44 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 168.753 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -164.61 91.28 0.57 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.38 1.05 . . . . 0.0 109.323 -171.477 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 13.6 tt -66.68 -31.6 54.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.325 168.101 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.08 44.4 1.53 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -167.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 15.8 p-10 -91.81 -44.35 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 0.0 109.311 178.428 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.9 tp -101.54 -38.45 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -173.167 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.9 p -69.15 -24.63 64.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 -172.165 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.2 t -52.72 -33.94 50.18 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 171.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -85.14 -52.18 6.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.092 . . . . 0.0 110.255 179.052 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 51.7 m -60.45 -35.61 76.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 108.317 -170.157 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -61.79 -31.33 71.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.271 -174.336 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.3 mmt -80.09 -23.37 41.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 111.049 -174.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 52.1 mt-30 -83.8 -49.59 8.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.351 -164.848 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -151.02 74.93 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -159.505 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.8 mmpp? -146.57 159.6 43.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 -172.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 21.9 m120 -102.15 -39.28 7.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 147.651 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.6 m -77.66 -54.12 6.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 108.275 -164.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 73.73 44.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.249 -174.815 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -151.67 157.62 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -178.68 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.88 -48.71 62.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -174.188 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.0 p30 -97.81 -17.29 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.343 -168.714 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.13 -70.23 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -166.724 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 20.7 m -84.57 -55.31 4.2 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 173.647 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.0 t70 48.56 46.65 20.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.19 . . . . 0.0 109.364 -177.23 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 13.2 m -96.68 -63.31 1.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 177.352 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -83.97 -33.19 9.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.241 174.807 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 15.0 mt -69.51 -18.62 22.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.251 -171.575 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -58.05 -37.5 74.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.142 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -92.94 -44.94 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 176.568 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 t -56.94 -33.14 66.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.357 -173.824 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -71.95 -66.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 177.219 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 94.0 m -53.27 -35.65 60.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -165.192 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 4.5 m -44.82 -66.29 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.562 1.164 . . . . 0.0 109.955 -178.563 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 14.5 mtm -104.95 -0.99 26.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 111.03 -167.051 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 80.3 t -98.97 2.84 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.33 175.274 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -49.36 -38.84 29.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 176.143 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.88 -19.57 61.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 110.329 -175.479 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.5 t -119.07 34.05 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 108.301 174.882 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -58.72 -24.13 60.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.314 -178.528 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 23.6 t-20 -52.45 -47.88 66.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 172.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 51.0 tt0 -78.39 -30.89 48.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -164.877 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.421 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 5.3 pt-20 -83.51 -11.05 57.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 110.279 -179.641 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.421 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.4 p90 29.82 76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -166.716 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.75 -25.66 63.23 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 -175.214 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.5 t -156.59 133.58 10.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.981 169.604 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -100.2 -3.97 30.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 164.578 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.02 -32.36 18.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -175.853 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -150.72 -177.32 24.51 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.554 1.159 . . . . 0.0 110.952 176.78 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 46.9 m -76.55 71.34 3.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 0.805 . . . . 0.0 110.07 -178.226 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 54' ' ' THR . 5.0 p 51.69 -176.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.425 -177.849 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' THR . . . . . 0.418 ' C ' ' O ' ' A' ' 53' ' ' THR . 4.8 t 34.69 46.8 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.412 -175.441 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.8 tt -158.73 94.81 1.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 179.158 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 143.58 -70.48 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 172.351 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 164.78 32.68 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 0.0 110.999 177.357 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 45.9 mm-40 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 110.321 177.335 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.2 p30 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -71.06 158.12 37.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.338 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -114.76 0.8 13.95 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.402 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p -176.28 -46.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 108.31 -169.668 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.5 m-20 -157.98 -47.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.412 1.07 . . . . 0.0 109.265 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.6 tp -29.59 -52.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 -98.618 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.36 50.46 4.24 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -166.049 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 11.7 t30 -99.06 -56.95 2.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.408 0.711 . . . . 0.0 109.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.9 tp -87.44 -35.68 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -174.036 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 16.5 p -73.27 -35.7 66.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.608 1.192 . . . . 0.0 110.435 -169.169 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 44.9 t -51.67 -41.45 61.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 0.0 110.011 -166.732 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -71.45 -45.36 62.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 0.0 110.326 -177.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 65.9 m -68.06 -32.82 73.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 108.302 -172.078 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 40.4 mm-40 -61.02 -37.56 82.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.294 -177.102 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 24.0 mmt -80.81 -36.32 31.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.946 176.62 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.8 tp-100 -63.47 -52.37 61.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.281 -170.19 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.45 64.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.558 -168.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -172.96 63.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.242 -167.295 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.5 p-10 -60.62 -23.84 65.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -176.19 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 42.6 t -63.83 -38.79 92.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 108.269 176.014 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 51.7 tt0 57.21 58.88 3.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.56 1.162 . . . . 0.0 110.299 175.072 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 48.4 m-20 -152.99 158.27 41.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.301 -178.016 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -129.62 31.59 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -175.442 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -162.63 38.08 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 -173.179 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.27 -70.67 0.04 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.8 m -91.0 45.26 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 -166.677 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -84.87 64.78 8.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 0.0 109.248 -158.397 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.0 m -107.58 -61.46 1.56 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.594 1.184 . . . . 0.0 110.35 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -79.65 -34.98 16.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.27 -172.289 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . 0.422 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.6 tp -66.75 -20.74 27.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.249 -177.221 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.63 -50.32 24.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.581 1.175 . . . . 0.0 110.303 -171.562 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -76.59 -29.82 56.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.297 -174.147 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 9.1 t -74.12 -26.31 60.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.302 178.32 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 30' ' ' ILE . 17.1 ttmm -91.49 -70.01 0.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -165.194 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.6 m -56.13 -29.06 60.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.403 -165.367 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.5 m -49.04 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.907 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 30.7 mmt -96.12 -21.1 18.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 110.947 -169.793 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 67.6 t -85.81 -4.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -175.257 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -46.96 -48.84 21.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 169.835 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.02 -19.54 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.257 -175.524 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.5 t -106.34 22.83 15.12 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.547 1.154 . . . . 0.0 108.317 -176.394 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 60.4 tt0 -50.49 -27.59 6.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 173.15 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -43.96 -51.28 7.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.264 177.344 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -84.12 -50.75 7.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.362 -171.003 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 52.0 tp10 -71.22 -32.4 68.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -169.832 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 8.7 t80 51.72 48.34 23.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.401 1.063 . . . . 0.0 111.023 -156.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 50.6 tp10 -52.22 141.9 17.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.27 174.291 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 34.3 t -68.15 85.95 0.26 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.005 -178.6 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -147.57 139.73 24.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.289 169.646 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -156.76 45.27 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.332 -179.041 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -74.03 -47.72 17.95 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.62 1.2 . . . . 0.0 110.916 171.553 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 22.7 t -158.43 49.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 0.759 . . . . 0.0 110.018 171.633 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.6 t -152.79 148.22 26.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 -173.434 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER 70.16 145.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.44 169.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.8 tt -92.32 79.53 5.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 171.98 99.64 0.12 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.456 1.098 . . . . 0.0 110.965 -167.49 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 73.23 4.44 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.54 1.81 . . . . 0.0 111.013 179.064 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -176.137 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 30.5 m-20 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -140.16 126.49 20.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.283 179.149 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -167.71 -52.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.282 175.344 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -157.74 149.09 21.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 108.285 -175.028 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 39.9 m-20 -66.99 94.21 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.268 170.159 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 8.7 pt -49.22 142.83 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.285 179.006 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 102.58 25.31 7.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.45 1.094 . . . . 0.0 111.036 -163.043 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 16.9 p-10 -85.66 -39.79 16.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 0.778 . . . . 0.0 109.275 -175.178 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.0 tp -108.36 -37.81 3.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 170.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -34.17 76.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -165.155 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.0 t -51.91 -37.66 53.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.984 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.0 tt0 -65.4 -36.53 84.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.229 -175.458 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 84.2 m -83.32 -35.54 25.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 108.277 -176.828 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -65.04 -48.59 73.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -173.452 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.0 ptm -69.52 -21.94 63.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.041 -176.155 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.1 mt-30 -81.44 -66.03 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -174.663 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -136.44 61.66 1.63 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 109.615 -160.256 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -132.24 144.32 50.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 171.466 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -72.07 -31.69 66.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 171.918 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 16.0 p -144.66 128.18 17.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.425 1.078 . . . . 0.0 108.349 171.275 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.5 mp0 -60.5 -29.27 68.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 110.289 -170.557 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -51.13 131.53 27.54 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -170.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.46 -41.33 96.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -172.733 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -81.69 -22.77 37.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 -172.663 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -75.29 -69.87 1.34 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 0.0 111.008 -165.284 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 81.4 m -106.04 47.81 0.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 -169.656 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -72.49 99.96 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -167.197 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 18.3 m -140.17 -61.48 0.52 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 110.347 170.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.4 tp -71.25 -33.31 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -176.506 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 10.7 tt -65.17 -22.17 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -168.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 50.4 tt0 -53.96 -42.75 69.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -172.83 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -78.96 -26.05 43.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.085 . . . . 0.0 110.288 -174.462 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 88.9 m -83.25 -29.14 28.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -176.762 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 20.8 ttmm -81.0 -77.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.162 . . . . 0.0 109.246 -166.066 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 23.0 m -63.59 -18.5 63.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 110.422 -160.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 65.0 m -49.65 -67.02 0.3 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.925 171.707 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.1 mtm -105.07 -12.27 16.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 111.05 -165.758 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 70.6 t -92.01 -6.95 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -172.29 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -54.5 -40.02 68.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.317 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 6.0 tmm_? -66.17 -33.96 76.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 178.227 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.1 t -99.81 17.95 19.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -170.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -66.06 -13.05 59.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 57.6 t30 -56.76 -30.67 63.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 176.434 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -104.43 -57.02 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.316 -178.806 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 -53.34 147.28 10.66 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 176.791 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 4.6 p90 -103.22 63.83 0.82 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.041 -179.004 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.5 tp10 -56.35 -44.5 80.16 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -178.406 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 16.5 t 58.26 -79.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.976 -167.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.09 71.83 9.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -169.499 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -85.45 162.06 19.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.367 174.907 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 89.96 -54.62 3.67 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.452 1.095 . . . . 0.0 110.969 174.643 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 62.6 p -68.55 -46.2 70.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 0.746 . . . . 0.0 109.978 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 t -97.45 -4.1 38.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.583 1.177 . . . . 0.0 110.408 -174.308 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 53.7 m -57.01 125.91 24.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 110.474 178.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.7 tt -90.5 86.07 6.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 -171.687 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 138.48 -76.33 0.35 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 171.21 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 66.74 6.05 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.527 1.803 . . . . 0.0 111.009 165.729 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 20.8 tt0 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.332 -169.165 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -102.22 11.79 37.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 173.916 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -167.41 -169.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.367 -167.462 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -39.89 138.53 0.77 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 108.297 167.134 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.55 122.39 17.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.351 -174.642 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 17.1 tt -52.26 -33.68 17.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.296 173.207 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.2 32.92 6.19 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 -175.486 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 23.3 t30 -77.13 -62.95 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 0.762 . . . . 0.0 109.306 174.434 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.4 tp -94.27 -34.12 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.105 . . . . 0.0 109.252 -171.01 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.0 p -70.13 -41.63 73.66 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.588 1.18 . . . . 0.0 110.418 -172.105 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.9 t -52.46 -41.76 63.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.069 -165.836 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -65.18 -48.33 73.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.361 -177.721 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -69.2 -32.24 71.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 108.3 -173.755 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -58.54 -36.21 73.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.289 -175.588 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 68.9 mtm -90.54 -41.0 11.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 178.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 64.9 tt0 -62.73 -47.86 81.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 110.321 -168.91 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -154.83 58.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.634 -170.77 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.34 83.32 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.362 174.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -76.18 64.96 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -175.384 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 19.0 t -174.8 -44.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 108.319 -166.681 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 68.35 49.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 155.477 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 -146.75 136.14 22.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 177.9 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -91.3 55.83 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -176.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -174.8 -51.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 178.64 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.39 155.67 34.45 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 173.003 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.0 m 55.55 50.43 14.58 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -177.673 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -81.54 64.8 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 -172.109 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.4 m -114.4 -59.33 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.401 -173.732 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 mm -89.36 -41.61 13.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.2 tt -61.41 -19.84 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 178.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -49.94 -41.52 46.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.426 1.079 . . . . 0.0 110.252 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.9 tt0 -82.53 -48.65 10.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 110.29 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 59.7 m -60.27 -36.22 77.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 -173.792 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 15.0 ttmm -68.64 -77.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 -171.593 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.9 m -61.49 -22.42 65.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 -160.357 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.2 m -48.63 -65.68 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 177.528 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.3 mmt -102.94 -10.44 19.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 -169.053 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.437 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 5.0 t -79.78 -3.93 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -177.38 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -37.92 -55.69 1.19 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.253 171.513 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 31.6 ptt-85 -86.66 -16.79 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 110.305 -173.713 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 3.0 m -95.47 7.02 47.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 108.334 -177.644 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 54.5 tt0 -51.52 -34.44 36.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 -179.369 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -51.53 -45.35 62.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.779 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 37.8 tp60 -91.6 -38.9 12.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -170.013 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.0 tm-20 -77.78 -27.88 50.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 110.276 -174.508 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 24.8 t80 53.23 58.86 4.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.163 . . . . 0.0 111.057 -162.834 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -50.06 139.79 13.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.192 157.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 17.4 t -151.95 -59.48 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.428 1.08 . . . . 0.0 110.022 179.038 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -152.0 107.77 3.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -155.77 -68.44 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.096 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -102.28 -165.06 26.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.52 1.138 . . . . 0.0 111.064 -168.589 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 88.2 p -63.67 -55.09 26.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 0.79 . . . . 0.0 110.008 -179.1 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.5 m -90.72 54.22 2.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 110.372 -164.6 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.2 t -87.7 146.87 25.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.386 -170.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 61.7 tp -135.0 120.06 18.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -173.598 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 73.23 80.1 0.46 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.593 1.183 . . . . 0.0 110.994 177.179 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 96.16 1.0 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.495 1.787 . . . . 0.0 111.004 176.79 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.342 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.5 p-10 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.9 tp-100 -138.88 32.69 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.346 176.604 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -170.53 -47.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.323 -174.318 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 3.3 p -155.19 168.78 25.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 108.224 178.488 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.8 m-20 -78.06 75.91 4.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 109.328 -169.242 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -68.72 -35.75 71.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -178.323 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.17 37.31 3.73 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.453 1.096 . . . . 0.0 111.012 -169.308 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.7 t-20 -77.21 -60.55 2.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 0.792 . . . . 0.0 109.272 178.877 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.4 tp -97.39 -37.15 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 -168.534 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 19.5 p -71.69 -27.04 62.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.46 -168.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.1 t -49.88 -45.09 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.045 -179.316 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -84.73 -45.68 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 -178.713 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -67.46 -27.39 66.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 108.356 -166.02 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 83.8 mt-30 -64.7 -39.74 94.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 110.266 177.341 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.9 mtt -75.52 -27.44 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.993 -176.488 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 48.2 mm-40 -70.13 -52.7 21.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.239 -173.378 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -162.82 80.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.529 -167.4 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.404 ' O ' ' CB ' ' A' ' 19' ' ' ASN . 3.7 tmtm? -164.4 -55.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -169.324 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.404 ' CB ' ' O ' ' A' ' 18' ' ' LYS . 17.3 t-20 82.11 -58.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 166.438 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 28.6 p -72.52 -19.24 61.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.421 1.076 . . . . 0.0 108.271 -177.049 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 67.9 22.02 8.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.277 167.09 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -99.96 169.45 9.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.6 1.188 . . . . 0.0 109.361 -174.345 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -138.39 33.81 2.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 167.409 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -172.61 41.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -161.916 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -173.77 -70.49 0.05 OUTLIER Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -175.445 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 65.9 m -72.16 -54.43 9.72 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.241 -1.022 . . . . 0.0 108.241 -175.743 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.8 t70 43.18 43.82 4.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 176.22 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 17.7 m -100.62 -59.29 1.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 110.372 -179.687 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.7 mm -92.22 -39.58 11.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.358 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -73.27 -7.8 10.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -175.452 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -44.79 -47.18 10.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.439 1.087 . . . . 0.0 110.264 176.582 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -90.25 -43.87 10.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 179.394 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.7 t -68.64 -20.92 64.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.278 -166.426 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.81 -69.35 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.276 179.031 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 37.8 m -62.79 -16.82 59.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.392 -167.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' SER . . . . . 0.416 ' OG ' ' N ' ' A' ' 37' ' ' MET . 82.8 p -33.15 -71.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.976 167.18 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.416 ' N ' ' OG ' ' A' ' 36' ' ' SER . 26.2 mmt -96.78 -30.11 13.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 111.038 -178.058 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 67.4 t -81.8 -4.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -160.765 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -47.73 -41.22 22.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 169.407 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.8 tmm_? -61.67 -42.39 98.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.247 177.042 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 35.8 t -100.17 19.21 16.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 108.313 -169.741 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -60.86 -18.73 57.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.251 174.453 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 12.7 t30 -50.39 -43.57 54.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 170.522 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 43.1 tt0 -96.48 -47.93 5.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.33 -174.48 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -74.33 149.76 40.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 -176.683 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -78.54 -0.52 29.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -164.716 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -50.61 138.29 18.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -177.153 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 77.7 p -97.97 -55.83 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.969 164.583 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -157.73 -56.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 109.282 172.256 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -106.11 -53.54 2.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 165.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.89 38.91 75.66 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.1 . . . . 0.0 110.987 169.303 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.413 ' O ' ' N ' ' A' ' 54' ' ' THR . 32.3 t -56.37 -44.08 79.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 0.758 . . . . 0.0 110.015 -178.592 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 90.4 m 68.25 -77.81 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 170.916 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 52' ' ' SER . 6.5 p -81.99 -39.78 23.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 0.0 110.434 -170.136 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 9.4 mp -90.74 166.2 13.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -65.59 -174.79 5.13 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 175.258 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 74.56 4.02 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.471 1.774 . . . . 0.0 110.947 -171.466 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 3.9 pt20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 175.109 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.419 ' HD2' ' N ' ' A' ' 1' ' ' ASP . 10.9 p-10 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 84.2 mt-30 -81.58 -19.71 41.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 177.291 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -164.08 172.61 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 -176.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 42.2 t -53.02 133.94 38.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 108.371 179.066 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.1 t0 -66.64 100.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 -163.308 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.4 tt -61.83 -36.55 74.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 174.794 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.86 28.79 13.88 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -159.621 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -79.33 -34.24 42.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 0.766 . . . . 0.0 109.341 179.641 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -106.65 -40.13 5.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 -163.357 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -69.98 -20.39 63.3 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 42.8 t -44.41 -40.48 5.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.984 171.719 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -77.77 -55.47 5.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.266 179.817 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.2 m -63.27 -35.97 82.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 108.334 -164.023 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.2 mm-40 -58.77 -40.93 85.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 110.263 -172.228 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.7 mtm -89.18 -33.94 16.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.031 -179.35 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.3 tt0 -66.46 -48.03 71.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.245 -171.094 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -158.59 75.33 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.574 -171.43 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -157.01 -63.53 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -177.491 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.6 t30 59.91 168.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 -159.108 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.2 m 78.56 -51.81 0.47 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 -178.42 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 77.92 40.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 168.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -146.17 154.65 42.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -178.058 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.58 -49.67 45.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -176.371 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 19.9 p-10 -82.28 -37.17 26.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.092 . . . . 0.0 109.266 -176.068 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.92 117.93 10.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 -177.58 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.1 m 69.16 21.47 7.2 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.352 -0.981 . . . . 0.0 108.352 174.221 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.9 t70 -51.08 114.47 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -174.318 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -154.49 -59.35 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 172.018 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -81.41 -43.33 20.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.227 -176.6 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 8.0 tt -63.38 -20.15 25.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -175.448 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -58.28 -37.72 75.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.243 177.664 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -91.32 -45.92 8.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.132 . . . . 0.0 110.335 177.762 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.4 t -59.69 -44.54 93.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 108.301 -171.753 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.3 ttmm -61.58 -65.01 0.76 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.099 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 48.2 m -58.71 -24.25 61.12 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.452 -163.645 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 47.1 m -50.24 -67.41 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 177.346 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -97.3 -14.66 21.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.171 . . . . 0.0 110.968 -169.912 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 95.5 t -87.12 -3.21 8.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.418 1.073 . . . . 0.0 109.266 177.067 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -52.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 176.611 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.81 -10.12 57.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.339 -169.594 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 71.5 m -107.27 15.48 25.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.365 1.041 . . . . 0.0 108.34 178.427 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -63.5 -11.97 28.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.257 -175.194 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -39.27 -47.2 1.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.292 166.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 17.5 tp60 -88.38 -45.15 10.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 -172.11 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -73.3 -25.14 60.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.282 -169.443 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.8 t80 47.26 76.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -170.544 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.0 pp20? -63.65 -20.29 65.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 -176.029 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 23.2 t 66.03 -169.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.011 161.856 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -74.74 76.46 2.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -179.755 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -145.88 -61.13 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 177.602 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 62.4 42.86 99.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.505 1.128 . . . . 0.0 111.011 -177.734 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 94.2 p -52.32 -46.33 65.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.56 0.8 . . . . 0.0 110.021 -177.293 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 23.5 m -117.72 65.56 0.74 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 110.377 164.624 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 19.7 m 67.4 156.96 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.398 172.706 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 47.9 tp -71.69 -63.27 1.16 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 0.0 109.357 176.753 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 48.55 75.53 0.19 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.49 1.119 . . . . 0.0 110.941 -178.4 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -13.16 21.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.523 1.802 . . . . 0.0 110.99 -166.897 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 24.4 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.354 171.404 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 59.5 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 58.54 32.1 21.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.279 178.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -161.98 80.29 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 176.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 67.86 164.83 0.23 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 108.348 175.917 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -81.23 74.48 8.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.338 176.162 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.9 tp -43.1 116.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 169.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.31 1.51 41.11 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 165.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -69.83 -30.22 67.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 0.779 . . . . 0.0 109.31 -176.328 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -90.15 -37.08 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -173.859 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' THR . . . . . 0.431 ' O ' ' N ' ' A' ' 13' ' ' CYS . 37.3 p -68.4 -39.54 81.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.49 -170.733 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 t -46.01 -37.71 6.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.974 -172.147 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 56.8 tt0 -71.02 -41.08 71.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 10' ' ' THR . 52.1 m -75.62 -35.55 60.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 108.36 -169.634 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.7 mm100 -46.97 -73.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.334 -167.6 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.0 mtt -75.53 -11.61 60.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -162.407 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -66.98 -36.76 82.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 110.29 178.78 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -166.43 62.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.392 1.058 . . . . 0.0 109.674 -169.602 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 12.8 mtpp -136.55 149.84 48.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 166.744 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -95.96 -16.65 21.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.408 1.068 . . . . 0.0 109.316 170.579 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.8 p -141.02 126.15 18.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.259 167.162 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -69.5 -17.77 63.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.229 -169.715 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -61.52 117.38 5.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 176.774 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.48 -53.58 45.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.276 -169.576 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -72.64 -28.6 62.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 109.267 -174.307 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -60.35 -59.69 9.89 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 -171.695 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.415 ' O ' ' C ' ' A' ' 27' ' ' ASP . 99.5 m -89.97 -43.03 10.83 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -177.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.415 ' C ' ' O ' ' A' ' 26' ' ' CYS . 6.3 p-10 38.23 47.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.322 -178.393 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 18.7 m -90.15 -70.69 0.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.422 -174.665 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -95.5 -29.7 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -178.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -10.22 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 109.266 -175.802 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -38.5 -49.71 1.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 169.046 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -88.73 -31.33 18.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 -169.182 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 3.0 t -69.79 -36.5 75.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.235 -179.02 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 31.1 ttpt -71.39 -70.64 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -168.653 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.56 -21.89 64.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.395 -161.734 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 50.6 m -41.79 -61.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 173.55 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.3 mmt -98.85 -18.5 17.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 -174.45 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 40.2 t -92.43 -4.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.221 -170.354 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -45.02 -49.42 11.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -177.895 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 40.4 ttm180 -66.55 -30.57 70.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.345 -176.486 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -100.4 21.88 12.49 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 108.353 -173.857 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -50.32 -30.14 11.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.243 179.062 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.7 t30 -59.75 -48.78 80.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 179.419 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 85.4 mm-40 -79.46 -35.54 40.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -165.568 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.432 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -81.0 -3.57 52.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 175.876 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.432 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.1 p90 30.45 80.43 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 0.0 110.955 -163.618 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -61.11 129.84 43.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 110.395 -174.594 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 50.7 m -166.07 53.33 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.979 -173.359 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -66.74 137.9 57.0 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.479 1.112 . . . . 0.0 109.252 -174.581 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -79.54 -32.37 42.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 1.066 . . . . 0.0 109.283 -174.138 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -68.25 -30.61 73.69 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.029 169.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 50.4 m 57.44 42.77 24.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.775 . . . . 0.0 110.035 172.094 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.8 t -148.33 102.4 3.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 172.139 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.4 t -156.87 179.65 9.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.401 -172.204 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 8.4 mp -76.44 71.92 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.155 . . . . 0.0 109.289 174.526 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -172.35 -162.02 23.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.438 1.086 . . . . 0.0 110.974 -171.668 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -13.21 21.54 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.018 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.162 . . . . 0.0 110.316 178.789 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 51.4 p30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.47 -18.25 62.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.559 1.162 . . . . 0.0 110.292 -177.632 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -96.53 -49.25 5.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 175.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -158.82 -81.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 108.314 171.811 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.69 110.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.383 -170.918 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 27.7 pt -69.68 -25.66 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 175.052 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.18 40.31 2.46 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.933 -168.067 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -94.34 -35.21 12.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.7 tp -102.96 -41.53 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 -175.663 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.1 p -71.21 -20.01 62.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.401 -172.348 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.3 t -50.44 -38.89 45.88 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.577 1.173 . . . . 0.0 109.978 169.853 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.3 tt0 -80.5 -52.43 7.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.255 177.07 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 34.5 m -60.57 -41.59 94.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 108.217 -165.174 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -60.17 -44.7 94.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.33 -172.559 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 26.5 mmt -78.32 -33.8 49.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 -179.049 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 7.9 tp-100 -71.54 -51.29 24.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.292 -169.892 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -152.46 63.17 0.81 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 -168.612 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -162.32 -63.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 -177.374 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.1 m120 57.7 177.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.351 -159.189 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 81.58 -44.93 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.107 . . . . 0.0 108.249 175.089 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.2 tt0 66.46 52.22 1.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.265 162.722 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.0 m-20 -140.52 116.13 10.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -176.163 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -86.83 62.75 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.594 1.184 . . . . 0.0 109.236 178.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -176.38 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.286 -178.08 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -80.19 -55.33 3.53 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.578 1.174 . . . . 0.0 111.0 -171.326 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.2 m -91.3 60.09 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -171.05 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.4 p-10 -83.11 100.72 10.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 109.355 -173.719 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -152.39 -66.22 0.17 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 110.362 168.165 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -82.87 -36.57 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.583 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 12.4 tt -69.8 -20.03 23.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 -174.648 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -55.44 -49.23 72.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -86.22 -40.62 15.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -176.798 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.5 t -63.36 -30.98 72.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -175.804 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -76.18 -60.84 2.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 176.267 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.0 m -52.94 -33.3 50.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.379 -171.063 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 13.9 m -41.97 -64.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.102 -177.313 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 26.3 mmt -96.42 -29.92 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -173.083 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 73.5 t -80.62 -6.96 10.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.61 1.194 . . . . 0.0 109.335 -169.307 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -38.84 -48.95 1.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 110.35 167.018 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.5 ppt_? -84.42 -10.52 57.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -169.875 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 39.4 m -111.74 18.59 18.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 108.339 175.707 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -59.81 -21.74 61.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -175.69 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -45.15 -39.1 5.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.298 176.497 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -87.82 -52.28 5.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.279 179.673 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 11.0 tt0 -58.42 129.92 44.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.251 -172.629 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 62.7 t80 -71.67 67.05 0.54 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 110.975 164.734 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.9 tt0 -77.2 71.61 3.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -174.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.8 p 56.19 30.42 16.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 110.009 -174.253 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.78 52.24 2.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -168.307 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -82.79 -37.59 24.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 0.0 109.323 -166.018 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -62.73 -36.55 93.47 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.407 1.067 . . . . 0.0 110.94 -179.834 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.0 p -72.22 -37.7 69.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 0.796 . . . . 0.0 110.045 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 29.2 m -66.61 116.33 7.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -175.831 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 10.5 m 56.23 47.23 19.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.417 -175.72 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.9 tt -64.29 -39.5 94.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 172.297 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -177.36 -175.02 44.26 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.541 1.151 . . . . 0.0 110.975 179.862 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.93 160.66 40.07 Favored 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.576 1.83 . . . . 0.0 110.974 178.181 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 49.0 tp60 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.59 1.181 . . . . 0.0 110.287 -179.073 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.0 pt20 -164.54 160.69 20.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.566 1.166 . . . . 0.0 110.322 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.7 p-10 -172.28 -43.39 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.346 -178.299 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 p -118.33 -58.72 1.96 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 108.369 178.259 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 6' ' ' ILE . 4.0 m-20 -157.12 -65.25 0.1 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.3 -174.594 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 5' ' ' ASP . 9.7 tt 30.74 56.63 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -163.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 168.64 42.14 0.03 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.474 1.108 . . . . 0.0 110.998 168.279 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -98.49 -54.63 2.98 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.482 0.754 . . . . 0.0 109.25 -173.635 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 8.4 tp -102.05 -31.92 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.071 . . . . 0.0 109.274 -170.114 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 9.9 p -65.95 -39.56 90.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.377 -173.689 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 46.0 t -52.19 -37.09 53.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 0.0 109.996 -173.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.0 tt0 -71.67 -27.9 63.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 -174.009 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 72.6 m -92.26 -33.89 14.47 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.457 1.098 . . . . 0.0 108.301 -175.47 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.2 mm-40 -55.75 -52.42 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -164.195 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 90.5 mtp -74.98 -30.34 61.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.591 1.182 . . . . 0.0 111.007 -175.192 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 2.7 mp0 -82.66 -41.75 19.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.324 -161.883 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -153.57 56.19 0.75 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 109.691 -176.763 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.66 100.0 2.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 177.136 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -58.18 139.23 55.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 84.23 -35.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 108.267 164.759 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 82.73 55.51 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 149.647 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 43.3 p-10 -148.76 157.66 43.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -176.69 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -92.73 -22.67 19.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -176.1 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 5.5 p-10 -84.31 -14.93 48.33 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.101 . . . . 0.0 109.362 -169.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -151.06 -179.04 26.45 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -173.139 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 60.0 m 58.08 24.87 11.7 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 175.589 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.2 p-10 -85.41 70.55 10.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 -160.827 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.5 m -96.23 -56.63 2.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.444 174.59 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.4 mm -86.3 -33.34 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -172.629 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 1.1 tp -68.68 -14.02 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -174.901 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -47.58 -45.95 27.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 177.016 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -83.17 -45.84 13.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.222 -179.757 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.04 -30.45 70.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 108.333 -166.812 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 38.2 ttmt -73.22 -75.7 0.14 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.439 1.087 . . . . 0.0 109.251 -173.114 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 36' ' ' SER . 22.1 m -59.92 -23.24 63.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 110.377 -160.516 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 35' ' ' THR . 93.7 p -36.63 -72.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.031 174.735 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 38.1 mtt -107.24 -3.59 19.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 -171.459 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 53.9 t -87.54 -4.55 9.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 177.698 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -44.47 -46.79 9.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 172.285 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.93 -17.79 60.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -173.616 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 98.1 m -113.47 18.58 17.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 108.332 -178.327 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 18.1 pt20 -55.28 -31.43 61.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -174.284 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.8 t30 -63.51 -42.72 98.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.715 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 36.9 tp60 -78.75 -42.2 28.7 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.5 1.125 . . . . 0.0 110.219 -170.152 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.512 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 3.3 tt0 -94.1 23.87 4.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.419 1.074 . . . . 0.0 110.321 -179.35 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.512 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 11.1 p90 37.61 45.97 0.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.952 173.276 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.3 tp10 -76.86 -42.45 39.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 176.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 45.0 t 57.12 45.22 21.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.026 170.784 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -92.69 151.46 20.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 173.017 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -87.66 59.57 5.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -170.332 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 54.09 38.6 61.36 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 175.085 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 65.9 p -86.27 50.74 2.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 0.749 . . . . 0.0 110.03 -173.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 7.0 m -63.68 99.91 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.467 -162.389 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.2 m -132.12 157.7 43.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.581 1.176 . . . . 0.0 110.42 176.502 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -128.98 100.92 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.435 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 144.04 -71.51 0.38 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 173.694 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 143.05 28.62 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.54 1.81 . . . . 0.0 110.978 141.159 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 -128.185 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 47.2 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 25.5 tt0 -162.33 136.61 6.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.265 -178.469 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -166.08 -43.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.137 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.417 ' SG ' ' N ' ' A' ' 5' ' ' ASP . 0.6 OUTLIER -119.45 -45.97 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 108.34 155.0 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.437 ' O ' ' C ' ' A' ' 6' ' ' ILE . 5.7 t0 -174.33 -49.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 175.406 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.437 ' C ' ' O ' ' A' ' 5' ' ' ASP . 3.3 tt 37.62 47.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.492 1.12 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 179.91 37.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 111.031 169.233 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -101.09 -56.43 2.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 0.713 . . . . 0.0 109.279 -170.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.1 tp -95.88 -30.98 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.246 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 15.6 p -72.45 -34.27 67.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 -174.641 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -52.94 -41.51 64.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.059 -171.601 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.7 tt0 -67.37 -51.02 57.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.225 -175.724 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 86.8 m -69.81 -36.7 75.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.284 -170.743 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 67.9 mt-30 -58.95 -40.48 84.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -176.293 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.3 mtt -81.05 -42.53 20.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 178.662 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 8.3 tp-100 -66.31 -50.73 62.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.167 . . . . 0.0 110.265 -167.005 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.77 74.93 1.24 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 109.594 -170.793 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -162.04 -55.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 -178.048 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 12.7 m120 61.47 24.09 14.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.252 176.351 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -162.16 102.04 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.265 165.344 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 tm-20 -66.79 -31.2 71.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 -161.605 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -54.92 115.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -170.698 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.3 75.83 3.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.162 . . . . 0.0 109.296 -177.573 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -176.08 -58.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.123 . . . . 0.0 109.309 173.832 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.12 -39.03 95.97 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.429 1.08 . . . . 0.0 110.979 -164.501 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.3 m -101.8 3.66 39.63 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -170.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 32.3 t0 -53.83 108.18 0.33 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -158.517 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -151.84 -57.15 0.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 110.332 171.868 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.5 mm -76.09 -32.81 23.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.428 1.08 . . . . 0.0 109.314 179.091 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.2 tt -77.76 -7.8 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -176.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -54.99 -55.35 31.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -176.716 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -81.84 -38.41 25.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.589 1.181 . . . . 0.0 110.288 -176.469 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.0 t -59.26 -34.31 72.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.361 -178.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -70.8 -70.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 174.255 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 87.3 m -50.87 -37.36 42.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.436 -164.307 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 21.0 m -42.96 -63.56 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 -173.575 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.1 mtm -100.87 -22.0 14.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -171.533 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 73.3 t -84.91 -2.08 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.293 -172.688 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -43.83 -38.08 3.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 164.314 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 4.6 tmm_? -73.83 -45.97 48.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 178.852 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -95.51 11.5 32.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 108.384 -165.619 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -54.08 -21.02 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 171.618 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -43.1 -42.53 4.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.553 1.158 . . . . 0.0 109.369 173.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -106.42 -52.99 2.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 -176.506 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -59.84 147.03 39.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 -176.666 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -77.54 7.95 4.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 110.99 -176.77 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 20.0 tp10 -28.34 115.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 162.334 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 60.7 p -158.85 44.29 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.994 177.087 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -73.33 -45.94 52.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -175.081 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -95.38 -2.24 49.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.248 -175.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 65.62 15.48 61.91 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.524 1.14 . . . . 0.0 111.066 178.686 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.3 m -140.66 -49.15 0.44 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 0.738 . . . . 0.0 110.035 -170.668 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' LEU . 30.7 p 45.16 47.74 9.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 110.439 170.847 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 98.3 m 64.38 -75.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.4 1.063 . . . . 0.0 110.394 179.399 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' THR . 14.0 tp -127.66 55.71 1.61 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -176.677 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -160.77 82.19 0.14 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.411 1.07 . . . . 0.0 111.091 174.822 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 125.23 9.21 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.545 1.813 . . . . 0.0 111.015 -179.014 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 46.4 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.254 -177.119 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.44 ' N ' HE21 ' A' ' 44' ' ' GLN . 18.9 m-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 47.7 mt-30 -79.34 -25.74 42.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.345 167.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.88 136.31 8.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 170.372 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 64.32 172.35 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 108.298 -171.872 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.9 m-20 -113.14 99.03 7.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 171.432 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -58.82 146.91 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 172.506 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.45 -2.75 59.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.092 . . . . 0.0 110.932 178.73 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 28.1 t-20 -74.3 -42.02 60.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.334 -176.412 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -100.79 -39.79 7.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.421 1.076 . . . . 0.0 109.372 -173.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -69.09 -41.04 78.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 110.425 -168.544 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -50.4 -46.99 56.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 110.021 -175.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -64.79 -47.76 76.93 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 110.294 -175.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 19.5 m -71.04 -28.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 108.311 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -77.66 -35.99 51.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.315 -177.741 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 11.4 mmt -69.42 -43.06 74.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 111.028 175.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 41.4 mm-40 -61.7 -53.69 52.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 110.29 -167.768 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.76 79.43 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.559 -167.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.48 95.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 -169.413 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -66.72 -37.75 85.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -167.825 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 27.6 m -74.79 -34.43 62.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 -176.056 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 67.29 38.45 3.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 169.144 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -137.79 159.28 42.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 -179.254 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -86.74 172.39 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 158.84 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 23' ' ' ALA . 5.4 p30 36.95 44.59 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.313 -175.164 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.31 114.58 0.54 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -177.506 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 37.4 m 58.25 47.18 14.56 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -173.89 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 82.6 m-20 -72.97 83.14 1.23 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.264 -176.569 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 21.7 m -123.87 -58.71 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 176.263 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.4 mm -89.03 -44.69 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.34 -174.219 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . 0.431 ' O ' ' N ' ' A' ' 34' ' ' LYS . 2.1 tt -53.78 -32.8 22.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.397 171.569 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -54.53 -47.5 73.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.357 -165.058 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -76.88 -32.94 57.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 110.276 -178.793 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 t -67.51 -29.94 69.48 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.093 . . . . 0.0 108.274 179.482 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 30' ' ' ILE . 24.0 ttpp -70.59 -73.48 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -164.505 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.8 m -56.96 -27.31 61.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.388 -166.89 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.0 m -42.38 -59.54 1.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.984 178.72 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.7 mmt -99.59 -26.04 14.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 -175.602 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 12.7 t -75.87 -7.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.248 -170.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 2.6 tp10 -53.23 -31.25 42.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.333 168.551 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 41.9 ttm180 -78.75 -33.7 46.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.293 176.715 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 70.8 m -95.3 21.09 8.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.561 1.163 . . . . 0.0 108.295 -177.863 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 32.4 tt0 -54.23 -36.74 63.86 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -171.671 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 67.3 t30 -73.27 -35.48 66.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.306 -176.352 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.44 HE21 ' N ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -84.67 -60.72 1.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.577 1.173 . . . . 0.0 110.263 -171.611 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -62.7 172.21 1.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.349 168.775 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 p90 -94.48 8.1 43.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 111.056 -165.792 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -52.42 -48.9 65.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -177.812 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 35.7 t -163.08 67.02 0.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.564 1.165 . . . . 0.0 109.927 169.553 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -61.81 -45.0 95.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -173.13 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -73.3 -23.39 60.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 109.227 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -73.75 -42.81 37.71 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.422 1.077 . . . . 0.0 110.986 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.3 m -85.77 -25.91 26.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 0.794 . . . . 0.0 110.023 -173.722 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 2.9 m -54.49 127.79 29.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.406 1.066 . . . . 0.0 110.366 179.242 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 47.6 p 39.14 47.49 1.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.376 -175.336 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 58.1 tp -86.69 -38.49 16.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 164.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.81 -67.19 0.23 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.465 1.103 . . . . 0.0 110.964 -178.337 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . 0.465 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.6 Cg_endo -74.92 -48.75 0.17 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.53 1.805 . . . . 0.0 111.048 174.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.465 ' C ' ' O ' ' A' ' 57' ' ' PRO . 21.4 pt20 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.426 1.079 . . . . 0.0 110.345 -179.004 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 54.4 79.55 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -178.103 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -151.9 174.06 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -154.802 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.7 146.42 21.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 108.321 178.252 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.6 m-20 -120.2 41.91 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 -159.709 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 30.5 pt 38.96 -158.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 -168.925 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 87.18 -0.63 85.96 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 157.576 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -90.45 -55.83 3.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 0.791 . . . . 0.0 109.315 -161.345 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.6 tp -79.36 -30.7 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.338 177.918 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 71.3 p -69.94 -22.81 63.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.336 -165.35 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.3 t -47.92 -37.54 14.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 173.392 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -76.97 -42.46 38.91 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.276 -178.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 10.1 m -75.44 -34.48 60.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 108.284 -168.13 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -74.84 -35.71 62.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.291 -163.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.6 ptt? -86.36 -23.24 26.25 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -174.466 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 -82.04 -63.12 1.45 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -167.323 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -136.27 41.9 2.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.425 1.078 . . . . 0.0 109.577 -162.795 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -156.96 82.48 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -162.273 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.4 t-20 -55.01 160.98 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.219 170.343 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.0 m 80.74 -48.82 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 108.266 177.531 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 77.03 39.64 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.327 163.027 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -142.44 152.85 43.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.366 -173.733 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -80.06 -28.79 39.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.225 169.927 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -104.93 37.3 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -168.083 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -147.27 -104.35 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 0.0 111.031 -178.8 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.439 ' O ' ' C ' ' A' ' 27' ' ' ASP . 67.2 m -77.64 -39.66 44.44 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.231 -1.025 . . . . 0.0 108.231 -165.324 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.439 ' C ' ' O ' ' A' ' 26' ' ' CYS . 25.4 t70 42.64 77.69 0.06 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.371 152.046 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 12.9 m -130.62 -62.66 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.363 177.283 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 tp -77.1 -24.54 15.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.383 179.356 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.4 tt -69.66 -15.8 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 0.0 109.299 -174.103 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -52.51 -62.72 1.46 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 0.0 110.378 -175.731 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.3 pm0 -90.91 -20.37 22.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 -173.622 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.4 t -69.03 -30.71 69.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 108.313 175.807 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.1 ttmm -80.92 -64.16 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.568 1.167 . . . . 0.0 109.302 174.037 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 42.5 m -56.5 -31.32 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 110.403 -162.458 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.9 m -47.16 -67.31 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.978 -177.144 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 13.1 mtm -98.77 -6.4 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -169.747 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 97.7 t -97.43 0.33 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.298 179.2 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -54.18 -46.37 72.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.309 -178.066 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.4 ppt_? -63.98 -20.68 66.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -178.818 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 43.9 t -109.85 20.43 18.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.16 . . . . 0.0 108.284 -174.602 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -54.7 -25.93 30.53 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.454 1.096 . . . . 0.0 110.292 178.254 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.7 t-20 -39.06 -48.35 1.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 173.761 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 39.0 tp60 -90.11 -44.91 9.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 110.338 -172.067 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.61 -26.55 63.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -167.599 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 t80 47.79 68.93 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 111.068 -178.481 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 31.6 tp10 -75.36 67.87 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 -178.413 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.6 t 52.87 35.29 18.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.017 -174.698 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -164.87 157.28 16.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 -173.696 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -80.47 -39.16 28.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.245 -168.368 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -170.16 164.03 37.37 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 39.8 t -69.58 132.7 46.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 0.736 . . . . 0.0 109.988 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER 64.63 159.09 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.083 . . . . 0.0 110.389 -173.669 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 3.4 p -62.05 -57.97 9.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.388 1.055 . . . . 0.0 110.428 -172.172 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.87 70.0 7.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 172.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -87.21 -171.75 47.62 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.559 1.162 . . . . 0.0 111.068 -177.216 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . 0.481 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.4 Cg_endo -74.99 -50.34 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.539 1.81 . . . . 0.0 111.055 172.395 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.481 ' C ' ' O ' ' A' ' 57' ' ' PRO . 5.7 pm0 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.265 -165.554 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -78.33 127.01 31.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.298 176.136 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -172.59 -49.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.315 174.235 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.78 141.88 7.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 108.342 -170.626 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 29.9 t0 -93.72 34.09 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -151.097 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.0 tt 41.75 33.61 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 109.324 178.77 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 31.23 0.52 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.538 1.149 . . . . 0.0 111.036 -170.169 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 19.3 p-10 -96.58 -40.38 9.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.272 -178.24 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.2 tp -108.76 -40.24 4.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 173.284 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -65.43 -39.97 92.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.426 -165.749 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.1 t -52.22 -36.37 52.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.981 -170.552 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -68.94 -43.69 74.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.261 -178.268 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 95.7 m -81.93 -22.81 36.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 108.305 -170.912 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 34.8 mm-40 -63.74 -33.28 75.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.274 -178.564 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.7 mtt -90.55 -6.83 54.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -177.498 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -86.85 -49.23 7.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 -169.802 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -155.05 36.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.579 -166.386 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -138.36 97.81 3.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.307 -164.41 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.428 ' O ' ' CB ' ' A' ' 20' ' ' CYS . 66.5 m-80 -58.36 150.16 22.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.582 1.177 . . . . 0.0 109.257 164.113 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.428 ' CB ' ' O ' ' A' ' 19' ' ' ASN . 0.4 OUTLIER 84.6 -39.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 108.357 174.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 65.26 45.38 2.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.347 165.697 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -163.42 165.91 23.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.281 -172.765 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -118.72 93.07 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.285 177.396 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 40.7 m-80 -140.79 -54.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.873 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -158.4 48.89 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 110.972 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 m -116.38 5.96 13.59 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 170.068 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -59.52 119.49 7.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -161.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -153.44 -66.57 0.15 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.492 1.12 . . . . 0.0 110.375 167.285 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.9 tp -88.15 -22.39 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -174.722 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . 0.413 ' O ' ' N ' ' A' ' 34' ' ' LYS . 4.2 tp -66.49 -24.48 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.423 1.077 . . . . 0.0 109.258 176.7 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -55.47 -36.32 66.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 -166.152 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 87.7 tt0 -75.13 -43.12 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -178.542 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 34.9 m -62.82 -32.75 74.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 108.312 175.843 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 30' ' ' ILE . 13.7 ttmm -78.36 -76.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.241 -159.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.4 m -55.93 -31.13 62.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.375 -164.645 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.8 m -43.75 -60.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.023 -177.196 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -98.12 -27.87 14.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 111.038 -175.438 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 39.4 t -75.11 -3.03 4.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -173.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -39.78 -49.12 2.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 159.04 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.81 -17.25 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.118 . . . . 0.0 110.284 -170.732 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 18.7 m -96.06 5.65 50.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.296 176.432 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -52.34 -34.39 47.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 110.3 -176.015 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -64.51 -27.54 69.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -171.04 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.0 tt0 -89.36 -45.35 9.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.411 1.069 . . . . 0.0 110.29 172.726 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.99 179.17 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.376 -177.421 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 20.9 p90 -112.54 37.74 2.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 173.739 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -61.85 -29.51 70.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.273 -167.863 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 18.7 m 57.18 52.98 8.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.021 175.54 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -147.82 145.55 28.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.415 1.072 . . . . 0.0 109.323 178.917 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.28 160.44 17.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.253 177.914 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 130.12 -22.67 4.75 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 -177.317 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.9 m -58.6 107.51 0.52 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.787 . . . . 0.0 109.998 179.064 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 30.4 m -132.91 152.98 51.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.476 -177.5 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 33.9 m 56.42 73.28 0.45 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.357 176.603 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 37.2 tp -142.73 144.66 32.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.358 -173.74 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -133.69 -173.41 13.21 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.448 1.093 . . . . 0.0 110.956 171.198 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . 0.485 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.4 Cg_endo -74.96 -35.7 3.02 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.604 1.844 . . . . 0.0 111.025 174.637 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.485 ' C ' ' O ' ' A' ' 57' ' ' PRO . 4.9 pm0 . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 -161.445 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 p-10 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.349 -0.611 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -141.81 51.21 1.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.393 1.058 . . . . 0.0 110.34 169.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -166.67 -51.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -178.331 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.77 -75.32 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 108.288 -171.473 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 175.6 -42.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -158.639 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.1 tt 38.25 83.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.294 -175.882 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 153.38 -30.1 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.496 1.122 . . . . 0.0 110.954 -176.793 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.4 p-10 -64.72 -31.87 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.353 -166.143 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -92.37 -37.81 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -172.226 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' CYS . 7.4 p -71.21 -34.71 71.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -173.181 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.3 t -44.83 -45.9 10.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.006 -169.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 55.9 tt0 -69.5 -36.23 76.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.289 -177.042 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' O ' ' A' ' 10' ' ' THR . 12.4 m -74.47 -30.59 61.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.258 -173.079 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -63.85 -38.64 91.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.319 -176.737 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 74.3 mtm -82.57 -15.42 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -175.833 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.5 tp60 -75.85 -48.23 22.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.267 -167.414 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -165.2 36.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.653 -166.428 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.21 91.39 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -166.548 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -65.79 -33.48 75.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -173.086 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.5 m -72.97 -36.8 67.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 108.298 -178.17 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 64.54 42.88 4.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.371 174.154 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -147.53 165.23 30.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 173.52 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -93.59 178.64 5.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.332 159.225 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 64.42 21.84 12.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 173.67 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -174.29 159.06 27.99 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.525 1.14 . . . . 0.0 111.024 176.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.1 m 49.6 38.5 15.05 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -177.352 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -80.72 70.83 7.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 -161.547 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.0 m -116.91 -61.77 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.481 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 tp -90.19 -29.62 4.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -170.493 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.8 tt -66.65 -27.43 40.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 171.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 32.4 tt0 -54.08 -45.08 71.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.265 -163.793 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -76.67 -33.69 58.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.127 . . . . 0.0 110.295 -179.205 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 t -67.45 -30.43 70.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 108.218 178.849 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' ILE . 31.5 ttpt -76.87 -67.11 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -164.515 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 7.9 m -60.38 -19.72 56.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.408 -166.372 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' SER . . . . . 0.43 ' OG ' ' N ' ' A' ' 37' ' ' MET . 71.7 p -37.51 -71.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.06 174.531 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.43 ' N ' ' OG ' ' A' ' 36' ' ' SER . 31.8 mmt -92.51 -23.22 19.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.021 -177.135 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.8 t -79.58 -6.87 9.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.28 -166.254 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -55.34 -36.38 66.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 110.332 175.294 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.59 -12.69 41.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.184 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.5 m -102.38 18.87 19.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.18 . . . . 0.0 108.304 174.49 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 9.8 tt0 -54.04 -33.83 58.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.31 -172.291 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -58.02 -50.62 72.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 177.188 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 26.1 mm-40 -77.62 -46.8 20.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.446 1.091 . . . . 0.0 110.34 -163.097 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.461 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 2.4 tt0 -89.17 13.89 12.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.3 -178.437 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.461 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 3.3 p90 32.84 54.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -175.24 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -65.05 -23.49 67.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 -177.613 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.9 t -66.92 -25.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.946 -179.502 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -90.91 -52.47 4.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.1 . . . . 0.0 109.279 172.416 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.91 77.92 10.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -175.436 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 101.02 24.58 8.94 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.533 1.146 . . . . 0.0 110.99 174.625 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 59.6 p 63.14 161.44 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.403 0.707 . . . . 0.0 109.978 167.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -59.09 -51.64 69.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 -174.362 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 38.9 m 67.41 162.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.505 1.128 . . . . 0.0 110.406 167.431 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.6 mt -126.61 90.15 3.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.569 1.168 . . . . 0.0 109.311 168.015 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -80.01 -72.52 1.2 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.569 1.168 . . . . 0.0 111.01 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 82.99 1.89 Allowed 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.492 1.785 . . . . 0.0 111.002 -166.343 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.328 166.123 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.6 tt0 57.1 82.41 0.12 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.297 -178.454 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 10.2 t30 -153.38 -52.63 0.1 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 109.274 -179.397 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -131.8 151.41 51.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 174.305 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -78.75 107.16 11.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 176.789 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -55.57 -35.49 38.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 109.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -85.08 53.64 4.82 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.527 1.142 . . . . 0.0 111.053 -170.338 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.2 t30 -94.02 -42.62 8.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 0.737 . . . . 0.0 109.338 173.017 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 -40.17 4.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.272 -172.27 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 17.6 p -70.7 -22.58 62.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.513 1.133 . . . . 0.0 110.373 -174.477 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 32.4 t -47.09 -40.59 15.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.061 173.63 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.0 tt0 -80.82 -52.31 7.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.331 -178.133 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.1 m -64.89 -34.69 79.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 108.326 -167.324 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 17.6 mm-40 -58.51 -36.95 74.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.259 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 84.4 mtp -86.03 -39.04 17.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.976 -177.004 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 19.2 mm100 -66.07 -48.56 70.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.836 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.49 67.86 0.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 109.602 -170.606 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -164.49 -53.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 -178.563 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 85.07 -55.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 158.443 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 15.2 p -69.64 -21.96 63.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 -179.351 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 67.69 45.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 110.274 170.43 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -144.99 130.72 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.579 1.174 . . . . 0.0 109.344 -179.153 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.51 -53.54 22.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -170.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -87.33 -28.43 22.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -171.291 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.36 -44.92 92.64 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.432 1.083 . . . . 0.0 111.036 -164.112 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 12.8 m -119.17 22.01 12.03 Favored 'General case' 0 C--N 1.327 -0.41 0 N-CA-C 108.234 -1.024 . . . . 0.0 108.234 -172.519 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -51.97 112.44 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 -162.149 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 6.4 m -150.44 -58.2 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.368 174.872 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 mm -83.17 -38.34 14.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -67.47 -13.9 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -173.381 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -50.38 -43.57 54.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.375 170.866 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 39.9 tt0 -81.33 -47.54 13.16 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.109 . . . . 0.0 110.374 -176.81 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -67.26 -40.43 86.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 108.312 -169.919 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 22.0 ttmm -65.72 -69.45 0.3 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.252 -170.855 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.3 m -53.34 -31.99 47.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -163.398 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 40.9 m -48.19 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.98 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 18.5 mmt -102.57 -8.91 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -164.8 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 73.1 t -90.96 -4.73 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -178.069 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -53.07 -35.38 59.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 179.036 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.8 tmm_? -62.09 -40.42 95.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -97.9 22.62 9.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.068 . . . . 0.0 108.258 -172.618 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -55.33 -31.27 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -177.258 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -53.52 -35.44 60.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.588 1.18 . . . . 0.0 109.316 -179.894 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 mp0 -86.04 -48.33 8.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.283 177.71 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.35 153.63 37.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.272 -165.578 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . 1.5 p90 -87.63 38.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 111.012 -169.532 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.7 tp10 -49.05 121.41 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.249 -153.016 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 88.2 p -154.29 -54.95 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.029 169.901 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -68.97 78.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 166.238 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -85.72 -21.1 28.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -178.881 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 167.56 -46.49 0.24 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -173.274 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 45.9 t -102.46 48.55 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 0.735 . . . . 0.0 110.038 178.777 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 76.4 p 44.7 -101.6 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.506 1.129 . . . . 0.0 110.393 173.554 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 12.1 p 33.92 56.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.404 -160.335 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 tt -94.58 -54.51 3.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.334 174.839 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 157.52 -70.58 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.478 1.111 . . . . 0.0 111.06 179.672 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.28 13.96 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.5 1.789 . . . . 0.0 110.943 178.49 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 110.282 179.788 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.6 p-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 56.09 77.75 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -173.237 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -162.53 121.5 2.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 -170.745 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.0 p 47.18 -157.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.147 . . . . 0.0 108.296 176.385 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' ILE . 3.9 m-20 -94.07 -39.01 10.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -176.193 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' ASP . 5.5 tp 38.82 82.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.324 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.94 -26.6 1.61 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.452 1.095 . . . . 0.0 110.987 -179.722 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -60.22 -59.95 4.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 0.0 109.3 -164.462 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.8 tp -69.93 -33.42 55.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -170.264 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 1.2 p -69.08 -45.93 69.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 110.41 -174.556 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.4 t -53.1 -42.06 65.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.031 -167.488 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.3 tt0 -62.66 -51.32 67.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -175.63 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.3 m -68.62 -37.42 79.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.297 -175.222 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -61.56 -45.96 91.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 -176.266 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.3 mtt -68.56 -42.95 77.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 111.031 176.253 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 65.0 tt0 -64.64 -53.97 39.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -168.046 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.22 71.62 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.593 -169.7 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.71 92.79 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.083 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.7 p30 -60.51 128.97 39.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 164.33 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 63.49 127.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.307 -158.409 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.7 mt-10 -97.15 8.96 43.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -178.701 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -68.57 128.96 38.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.127 . . . . 0.0 109.208 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.38 -49.98 61.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -177.856 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -90.34 -15.28 31.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -169.352 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -74.53 -71.08 1.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -170.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.4 ' O ' ' C ' ' A' ' 27' ' ' ASP . 93.9 m -79.33 -41.79 27.15 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 -175.356 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' CYS . 65.4 t0 44.95 61.44 2.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.339 164.79 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 7.9 m -132.1 -67.04 0.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.406 179.661 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -83.85 -34.92 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -177.437 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 9.0 tp -64.03 -26.23 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.729 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -52.29 -46.52 65.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.305 -160.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 14.2 tp10 -82.17 -36.65 27.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 110.395 -178.124 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 7.7 t -60.75 -27.09 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 108.284 178.3 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 20.2 ttpp -80.12 -72.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -171.809 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 4.8 m -59.21 -22.54 61.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.434 1.084 . . . . 0.0 110.462 -165.921 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 87.8 p -37.03 -66.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 174.237 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -99.25 -25.27 14.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.403 1.064 . . . . 0.0 110.965 -176.523 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 53.5 t -82.48 -4.59 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 -167.103 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 26.9 tp10 -58.42 -34.3 70.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 110.218 167.783 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 43.3 ttm180 -69.49 -35.91 76.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.0 m -96.73 15.49 21.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 108.331 -175.35 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.4 tt0 -55.01 -26.26 35.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.294 -178.26 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -44.66 -56.14 4.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 173.687 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -91.1 -44.74 9.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -169.033 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 16.0 tp10 -56.95 -32.6 66.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.332 178.701 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.7 t80 65.48 26.38 11.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.666 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -62.61 137.32 58.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 178.629 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 23.4 p 56.69 30.73 18.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 176.04 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -145.79 27.49 1.2 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 109.224 174.34 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -79.63 -33.8 41.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -170.317 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -135.11 33.91 2.39 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.476 1.11 . . . . 0.0 111.003 178.132 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.9 m -164.54 145.79 8.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 0.744 . . . . 0.0 109.989 176.843 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.0 m 52.1 49.3 20.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.42 179.032 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 12.8 p -80.45 63.59 4.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 110.478 -174.612 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.7 tp -166.67 -51.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -173.291 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.55 -64.66 3.51 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.537 1.148 . . . . 0.0 111.075 -174.053 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -43.04 0.42 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.477 1.777 . . . . 0.0 110.986 -171.437 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.253 172.996 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -152.78 -46.4 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.287 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 7.6 p30 -141.8 162.98 34.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.354 177.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 9.1 t 63.46 -91.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 108.264 169.335 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 174.68 -45.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.264 -175.047 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.435 ' CG1' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER 59.52 17.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.279 173.213 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -153.02 26.71 0.81 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.5 1.125 . . . . 0.0 111.021 -178.657 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -91.68 -39.41 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 0.765 . . . . 0.0 109.297 -167.918 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.2 tp -109.49 -43.53 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 172.55 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 14.6 p -59.99 -46.54 89.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.15 . . . . 0.0 110.455 -167.236 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.4 t -51.84 -45.51 64.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.994 -179.692 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.4 tt0 -68.99 -50.85 45.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.314 -173.251 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -71.21 -28.75 64.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 108.278 -172.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -68.28 -50.64 52.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 15.7 mmt -60.3 -36.47 77.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.99 178.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 12.9 mm100 -63.45 -51.64 64.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 110.237 178.243 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.89 115.53 3.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -177.635 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -173.43 -52.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 170.074 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.1 m120 53.49 49.93 18.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 109.321 -167.362 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 47.2 t -156.14 -52.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -173.517 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 61.09 49.42 5.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 169.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -147.84 119.62 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 174.66 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.87 -36.31 75.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 -177.198 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 18.2 p-10 -82.81 -19.93 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -175.067 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -87.94 -92.93 1.02 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.961 -167.775 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 88.6 m -70.81 -58.02 4.05 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 -166.722 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 52.4 t0 45.07 72.88 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 171.381 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 20.1 m -125.76 -58.67 1.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.394 1.059 . . . . 0.0 110.433 176.456 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.6 tp -86.48 -4.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.329 179.35 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.0 mm -95.22 3.72 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 173.856 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.8 tt0 -51.46 -48.03 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 110.306 177.147 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -79.88 -41.49 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -177.899 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 14.2 m -62.05 -42.03 98.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 1.072 . . . . 0.0 108.289 -174.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt -65.87 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.346 -162.861 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 47.0 m -56.54 -29.85 62.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.45 -164.051 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.4 m -47.45 -59.15 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.979 -179.1 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.9 mmt -96.06 -21.65 17.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 111.052 -174.662 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.421 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 54.0 t -90.27 3.45 6.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 109.298 -170.59 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 23.8 tp10 -52.21 -47.56 65.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.368 167.314 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 34.4 ttm180 -74.11 -43.96 55.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 173.047 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.8 t -78.83 4.78 13.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.307 -168.865 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 19.2 tt0 -43.84 -31.2 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 160.043 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.3 m-80 -42.9 -42.58 3.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 175.425 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 15.1 tp60 -92.81 -61.91 1.49 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 173.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.2 tp10 -73.83 146.25 44.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -166.342 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 44.6 t80 -75.55 66.9 1.98 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 111.05 171.902 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.1 tp10 -64.76 -47.47 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 110.284 -178.646 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 59.8 p -157.78 162.06 38.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.974 177.636 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.62 -36.48 23.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 109.291 171.418 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -159.38 161.95 35.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 -178.481 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 77.17 72.08 1.15 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.494 1.121 . . . . 0.0 111.059 -179.193 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 53' ' ' THR . 1.4 t -163.5 165.04 24.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.76 . . . . 0.0 109.985 -169.448 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.402 ' C ' ' O ' ' A' ' 52' ' ' SER . 0.9 OUTLIER 39.57 55.13 2.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 175.895 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 55.3 m -91.32 -52.45 4.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.411 169.448 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 53.9 mt -133.38 46.28 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 177.095 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -86.05 -163.42 37.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.588 1.18 . . . . 0.0 111.01 -177.202 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -4.32 15.22 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.414 1.744 . . . . 0.0 110.99 179.397 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.25 173.843 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -162.79 -49.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 -175.829 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.405 ' ND2' ' H ' ' A' ' 4' ' ' CYS . 0.7 OUTLIER -141.88 -43.49 0.35 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.313 175.102 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.405 ' H ' ' ND2' ' A' ' 3' ' ' ASN . 16.5 t -141.19 -101.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 155.534 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -176.13 58.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 -161.511 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.1 pt -71.3 -28.57 32.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 109.31 -172.552 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.08 -3.8 48.17 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -161.284 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -71.38 -35.87 71.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 -161.349 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 9.6 tp -88.89 -38.62 11.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -174.9 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 3.9 p -76.99 -18.54 58.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 110.41 -171.146 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -51.28 -38.79 54.73 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 166.008 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.1 tt0 -84.07 -38.35 20.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.318 -176.57 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 31.3 m -73.98 -47.03 40.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.303 -169.762 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 -61.85 -50.54 71.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.597 1.186 . . . . 0.0 110.263 -163.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.4 ptt? -61.56 -24.11 66.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 111.05 -178.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -85.01 -47.86 9.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 110.301 -171.664 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -150.41 45.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.622 -172.207 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -129.45 124.17 33.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.239 155.23 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 11.1 p-10 -67.62 143.66 55.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 150.242 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 82.62 -37.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 108.347 169.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 44.6 tt0 73.83 45.26 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 151.824 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -137.86 161.05 37.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -177.585 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -87.31 173.54 9.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.254 160.061 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 23' ' ' ALA . 6.0 p30 36.55 42.04 0.19 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -173.487 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.58 119.44 0.79 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.451 1.095 . . . . 0.0 111.028 179.813 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.5 m 74.18 7.8 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 175.122 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 73.0 m-20 -55.68 113.39 1.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -162.736 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 26.8 m -129.31 -67.6 0.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.61 1.194 . . . . 0.0 110.371 179.145 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 tp -91.05 -24.26 5.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 -179.642 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.9 tt -64.21 -21.28 28.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 109.329 -179.038 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -56.77 -43.76 81.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.278 -178.825 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -84.98 -44.03 13.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.242 178.716 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 t -65.38 -29.95 70.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 108.243 -168.507 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -78.03 -64.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 17.2 m -56.27 -29.87 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.431 -167.657 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 20.5 m -43.56 -57.06 3.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.965 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.7 mmt -95.54 -23.18 17.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.955 -175.446 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.412 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 43.9 t -91.98 -0.75 9.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -166.424 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -47.53 -45.24 26.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 174.629 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.31 -14.31 33.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 110.288 -175.082 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 28.5 m -98.9 18.43 17.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.277 177.176 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tm0? -55.0 -29.83 58.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.247 -173.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.2 t30 -46.11 -50.69 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -169.875 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.01 -30.45 16.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -165.51 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.403 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 1.3 tt0 -76.33 -19.82 57.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 176.62 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.403 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 4.4 p90 29.44 60.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 -162.079 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 -43.95 128.87 5.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 155.193 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 14.8 m 57.3 92.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.0 -164.771 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.42 78.93 3.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -167.63 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.2 154.08 20.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.355 171.663 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -72.56 73.03 0.98 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.452 1.095 . . . . 0.0 110.936 178.84 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.5 t -162.89 -59.25 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 0.774 . . . . 0.0 110.045 -176.499 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.429 ' O ' ' CG2' ' A' ' 53' ' ' THR . 0.5 OUTLIER 67.8 13.3 9.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.364 -173.192 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.5 m 75.11 -66.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 176.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 28.4 tp -150.58 153.96 36.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -176.249 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -121.01 86.36 0.4 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.504 1.128 . . . . 0.0 111.028 172.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.4 42.99 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.548 1.814 . . . . 0.0 111.001 174.309 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 40.3 mt-30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.569 1.168 . . . . 0.0 110.277 179.42 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -95.25 113.04 24.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 177.85 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -56.92 -33.92 43.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 177.637 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -95.63 38.35 3.14 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.59 1.181 . . . . 0.0 110.987 -170.86 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -79.69 -59.48 2.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 0.784 . . . . 0.0 109.281 -179.19 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.6 tp -96.63 -32.35 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 109.297 -165.528 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 2.5 p -64.14 -41.18 97.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -170.865 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.1 t -51.44 -35.56 40.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.032 -173.158 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -67.41 -39.76 85.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -175.053 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 75.8 m -84.78 -31.03 24.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 108.322 -174.591 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mm-40 -58.14 -51.64 68.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -172.037 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.7 mtt -68.43 -35.3 77.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -175.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -72.89 -56.03 5.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 -168.601 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -144.77 62.89 1.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.157 . . . . 0.0 109.563 -168.79 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.46 98.54 2.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -178.488 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 65.6 m-80 -59.63 118.93 6.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 169.569 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 20' ' ' CYS . 0.1 OUTLIER 67.31 117.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -168.35 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 mp0 -89.91 61.52 5.33 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.267 -174.242 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -143.12 139.59 30.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 -172.781 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.11 175.49 10.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 171.644 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ASN . . . . . 0.404 ' O ' ' ND2' ' A' ' 24' ' ' ASN . 2.0 p-10 47.18 34.94 3.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.219 166.386 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -153.12 -61.22 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.244 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 56.8 m -106.54 26.5 9.84 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.381 -0.97 . . . . 0.0 108.381 176.644 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -69.71 114.46 7.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -157.251 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.1 m -159.51 -61.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.857 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.8 mm -78.81 -39.24 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 177.459 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.8 tt -58.72 -28.48 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 179.316 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.8 -47.58 67.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.272 -167.943 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 45.2 tp10 -73.77 -40.65 63.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.301 -174.702 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 56.0 m -61.24 -32.97 72.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 108.287 176.851 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 42.5 tttt -80.41 -70.11 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.368 -169.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 9.2 m -53.0 -30.29 34.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.408 -168.333 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 19.4 m -49.81 -69.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.089 . . . . 0.0 110.029 179.817 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.8 mtm -101.29 -13.27 18.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 111.042 -165.886 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.458 ' O ' HG12 ' A' ' 38' ' ' VAL . 92.7 t -92.3 -1.58 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.255 -174.29 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -54.26 -36.05 63.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.292 175.08 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 45.5 ttp180 -64.59 -32.23 73.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.254 176.385 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -97.9 15.65 23.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.308 -174.784 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -47.64 -38.03 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 -177.738 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -51.82 -45.28 63.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -178.462 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 65.2 tt0 -82.55 -43.14 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -176.749 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -23.8 64.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.306 -169.847 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 25.7 t80 54.86 69.87 0.68 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 111.06 -174.47 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.335 -164.639 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -77.42 113.05 14.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.237 166.95 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.1 tt -43.27 145.44 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 169.23 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 107.62 5.5 33.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.929 175.903 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -70.98 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 0.77 . . . . 0.0 109.378 -167.512 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.413 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.8 tp -79.39 -28.78 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -173.43 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 33.9 p -70.76 -19.61 62.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.463 -169.743 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.6 t -49.02 -39.92 28.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.975 171.852 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 50.9 tt0 -78.3 -54.19 6.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 177.45 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.2 m -60.81 -36.86 80.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 108.321 -165.504 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 76.7 mt-30 -66.24 -29.52 69.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -172.702 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.9 mtt -91.62 -8.45 47.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.037 -179.006 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -90.07 -49.44 6.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.382 -166.076 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -156.89 43.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.578 -166.207 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 27.7 mtpt -127.82 160.23 32.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 172.727 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.7 m-80 -122.43 36.98 4.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 168.302 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 80.9 m -150.62 -45.03 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 108.321 -164.279 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 71.52 35.64 1.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 164.795 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -148.9 153.14 37.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 178.505 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -72.29 -51.23 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.276 -173.661 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.1 p30 -75.41 -30.09 59.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.474 1.108 . . . . 0.0 109.323 -178.251 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.01 118.78 4.7 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -175.373 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 28.8 m 60.36 52.41 4.82 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -177.799 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -77.14 68.84 3.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -176.21 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.5 m -113.57 -63.91 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.614 1.196 . . . . 0.0 110.393 -175.562 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.6 tp -77.27 -31.01 17.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -178.343 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 2.5 tt -78.62 -7.83 10.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.079 . . . . 0.0 109.261 -170.428 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -46.86 -55.33 8.16 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.57 1.169 . . . . 0.0 110.242 173.851 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tp10 -83.14 -41.4 18.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -176.391 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.6 t -63.7 -30.33 71.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -172.157 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.9 ttpm? -79.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 175.472 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 92.8 m -61.67 -22.91 65.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.388 -164.031 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 11.7 m -48.39 -66.17 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.936 177.583 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 11.2 mtm -101.4 -7.41 22.94 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -170.703 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.501 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.3 t -96.07 0.14 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.225 176.665 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -48.68 -57.63 5.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.815 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -63.88 -22.77 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.593 1.183 . . . . 0.0 110.286 -178.126 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 38.4 t -103.87 15.67 28.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 108.327 -170.778 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.6 pt20 -62.32 -18.2 60.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.278 -171.352 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.3 t30 -45.97 -41.04 11.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.332 174.53 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 22.7 mm100 -90.35 -32.31 16.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 -172.93 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.4 OUTLIER -78.96 -16.1 57.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.226 -177.098 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.3 p90 30.7 79.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.994 -162.739 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.7 pm0 . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -175.808 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -164.61 91.28 0.57 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.38 1.05 . . . . 0.0 109.323 -171.477 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 13.6 tt -66.68 -31.6 54.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.325 168.101 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.08 44.4 1.53 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -167.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 15.8 p-10 -91.81 -44.35 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 0.0 109.311 178.428 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.428 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.9 tp -101.54 -38.45 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -173.167 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.9 p -69.15 -24.63 64.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 -172.165 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.2 t -52.72 -33.94 50.18 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 171.911 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -85.14 -52.18 6.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.092 . . . . 0.0 110.255 179.052 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 51.7 m -60.45 -35.61 76.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 108.317 -170.157 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -61.79 -31.33 71.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.271 -174.336 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.3 mmt -80.09 -23.37 41.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 111.049 -174.874 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 52.1 mt-30 -83.8 -49.59 8.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.351 -164.848 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.447 ' CD2' HG21 ' A' ' 29' ' ' ILE . 0.2 OUTLIER -151.02 74.93 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -159.505 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.8 mmpp? -146.57 159.6 43.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 -172.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 21.9 m120 -102.15 -39.28 7.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 147.651 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.6 m -77.66 -54.12 6.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 108.275 -164.941 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 73.73 44.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.249 -174.815 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -151.67 157.62 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -178.68 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.88 -48.71 62.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -174.188 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.0 p30 -97.81 -17.29 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.343 -168.714 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.13 -70.23 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -166.724 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 20.7 m -84.57 -55.31 4.2 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 173.647 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.0 t70 48.56 46.65 20.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.19 . . . . 0.0 109.364 -177.23 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 13.2 m -96.68 -63.31 1.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 177.352 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.447 HG21 ' CD2' ' A' ' 17' ' ' HIS . 0.9 OUTLIER -83.97 -33.19 9.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.241 174.807 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 15.0 mt -69.51 -18.62 22.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.251 -171.575 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -58.05 -37.5 74.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.142 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -92.94 -44.94 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 176.568 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 t -56.94 -33.14 66.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.357 -173.824 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -71.95 -66.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 177.219 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 94.0 m -53.27 -35.65 60.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -165.192 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 4.5 m -44.82 -66.29 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.562 1.164 . . . . 0.0 109.955 -178.563 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 14.5 mtm -104.95 -0.99 26.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 111.03 -167.051 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.522 ' O ' HG12 ' A' ' 38' ' ' VAL . 80.3 t -98.97 2.84 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.33 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -49.36 -38.84 29.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 176.143 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.88 -19.57 61.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 110.329 -175.479 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.5 t -119.07 34.05 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 108.301 174.882 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -58.72 -24.13 60.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.314 -178.528 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 23.6 t-20 -52.45 -47.88 66.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 172.925 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 51.0 tt0 -78.39 -30.89 48.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -164.877 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.421 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 5.3 pt-20 -83.51 -11.05 57.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 110.279 -179.641 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.421 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.4 p90 29.82 76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -166.716 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.426 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 -175.214 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.5 m-20 -157.98 -47.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.412 1.07 . . . . 0.0 109.265 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.6 tp -29.59 -52.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 -98.618 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.36 50.46 4.24 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -166.049 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 11.7 t30 -99.06 -56.95 2.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.408 0.711 . . . . 0.0 109.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.9 tp -87.44 -35.68 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -174.036 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 16.5 p -73.27 -35.7 66.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.608 1.192 . . . . 0.0 110.435 -169.169 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 44.9 t -51.67 -41.45 61.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 0.0 110.011 -166.732 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -71.45 -45.36 62.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 0.0 110.326 -177.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 65.9 m -68.06 -32.82 73.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 108.302 -172.078 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 40.4 mm-40 -61.02 -37.56 82.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.294 -177.102 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 24.0 mmt -80.81 -36.32 31.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.946 176.62 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.8 tp-100 -63.47 -52.37 61.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.281 -170.19 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.45 64.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.558 -168.902 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -172.96 63.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.242 -167.295 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.5 p-10 -60.62 -23.84 65.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -176.19 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 42.6 t -63.83 -38.79 92.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 108.269 176.014 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 51.7 tt0 57.21 58.88 3.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.56 1.162 . . . . 0.0 110.299 175.072 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 48.4 m-20 -152.99 158.27 41.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.301 -178.016 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -129.62 31.59 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -175.442 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -162.63 38.08 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 -173.179 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.27 -70.67 0.04 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.8 m -91.0 45.26 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 -166.677 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -84.87 64.78 8.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 0.0 109.248 -158.397 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.0 m -107.58 -61.46 1.56 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.594 1.184 . . . . 0.0 110.35 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -79.65 -34.98 16.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.27 -172.289 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ILE . . . . . 0.422 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.6 tp -66.75 -20.74 27.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.249 -177.221 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.63 -50.32 24.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.581 1.175 . . . . 0.0 110.303 -171.562 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -76.59 -29.82 56.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.297 -174.147 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 9.1 t -74.12 -26.31 60.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.302 178.32 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 30' ' ' ILE . 17.1 ttmm -91.49 -70.01 0.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -165.194 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.6 m -56.13 -29.06 60.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.403 -165.367 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.5 m -49.04 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.907 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 30.7 mmt -96.12 -21.1 18.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 110.947 -169.793 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.451 ' O ' HG12 ' A' ' 38' ' ' VAL . 67.6 t -85.81 -4.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -175.257 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -46.96 -48.84 21.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 169.835 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.02 -19.54 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.257 -175.524 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.5 t -106.34 22.83 15.12 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.547 1.154 . . . . 0.0 108.317 -176.394 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 60.4 tt0 -50.49 -27.59 6.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 173.15 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -43.96 -51.28 7.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.264 177.344 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -84.12 -50.75 7.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.362 -171.003 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 52.0 tp10 -71.22 -32.4 68.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -169.832 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 8.7 t80 51.72 48.34 23.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.401 1.063 . . . . 0.0 111.023 -156.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 50.6 tp10 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.27 174.291 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 39.9 m-20 -66.99 94.21 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.268 170.159 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 8.7 pt -49.22 142.83 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.285 179.006 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 102.58 25.31 7.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.45 1.094 . . . . 0.0 111.036 -163.043 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 16.9 p-10 -85.66 -39.79 16.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 0.778 . . . . 0.0 109.275 -175.178 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.0 tp -108.36 -37.81 3.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 170.933 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -34.17 76.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -165.155 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.0 t -51.91 -37.66 53.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.984 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.0 tt0 -65.4 -36.53 84.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.229 -175.458 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 84.2 m -83.32 -35.54 25.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 108.277 -176.828 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -65.04 -48.59 73.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -173.452 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.0 ptm -69.52 -21.94 63.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.041 -176.155 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.1 mt-30 -81.44 -66.03 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -174.663 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -136.44 61.66 1.63 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 109.615 -160.256 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -132.24 144.32 50.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 171.466 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -72.07 -31.69 66.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 171.918 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 16.0 p -144.66 128.18 17.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.425 1.078 . . . . 0.0 108.349 171.275 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.5 mp0 -60.5 -29.27 68.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 110.289 -170.557 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -51.13 131.53 27.54 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -170.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.46 -41.33 96.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -172.733 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -81.69 -22.77 37.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 -172.663 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -75.29 -69.87 1.34 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 0.0 111.008 -165.284 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 81.4 m -106.04 47.81 0.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 -169.656 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -72.49 99.96 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -167.197 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 18.3 m -140.17 -61.48 0.52 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 110.347 170.5 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.4 tp -71.25 -33.31 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -176.506 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 10.7 tt -65.17 -22.17 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -168.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 50.4 tt0 -53.96 -42.75 69.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -172.83 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -78.96 -26.05 43.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.085 . . . . 0.0 110.288 -174.462 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 88.9 m -83.25 -29.14 28.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -176.762 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.415 ' HG3' ' HZ2' ' A' ' 34' ' ' LYS . 20.8 ttmm -81.0 -77.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.162 . . . . 0.0 109.246 -166.066 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 23.0 m -63.59 -18.5 63.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 110.422 -160.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 65.0 m -49.65 -67.02 0.3 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.925 171.707 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.1 mtm -105.07 -12.27 16.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 111.05 -165.758 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.406 ' O ' HG12 ' A' ' 38' ' ' VAL . 70.6 t -92.01 -6.95 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -172.29 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -54.5 -40.02 68.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.317 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 6.0 tmm_? -66.17 -33.96 76.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 178.227 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.1 t -99.81 17.95 19.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -170.93 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -66.06 -13.05 59.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 57.6 t30 -56.76 -30.67 63.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 176.434 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -104.43 -57.02 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.316 -178.806 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 -53.34 147.28 10.66 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 176.791 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 4.6 p90 -103.22 63.83 0.82 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.041 -179.004 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.5 tp10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -178.406 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.55 122.39 17.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.351 -174.642 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 17.1 tt -52.26 -33.68 17.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.296 173.207 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.2 32.92 6.19 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 -175.486 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 23.3 t30 -77.13 -62.95 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 0.762 . . . . 0.0 109.306 174.434 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.4 tp -94.27 -34.12 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.105 . . . . 0.0 109.252 -171.01 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.0 p -70.13 -41.63 73.66 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.588 1.18 . . . . 0.0 110.418 -172.105 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.9 t -52.46 -41.76 63.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.069 -165.836 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -65.18 -48.33 73.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.361 -177.721 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -69.2 -32.24 71.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 108.3 -173.755 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -58.54 -36.21 73.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.289 -175.588 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 68.9 mtm -90.54 -41.0 11.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 178.893 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 64.9 tt0 -62.73 -47.86 81.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 110.321 -168.91 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -154.83 58.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.634 -170.77 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.34 83.32 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.362 174.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -76.18 64.96 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -175.384 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 19.0 t -174.8 -44.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 108.319 -166.681 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 68.35 49.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 155.477 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 -146.75 136.14 22.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 177.9 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -91.3 55.83 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -176.915 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -174.8 -51.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 178.64 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.39 155.67 34.45 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 173.003 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.0 m 55.55 50.43 14.58 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -177.673 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -81.54 64.8 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 -172.109 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.4 m -114.4 -59.33 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.401 -173.732 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 mm -89.36 -41.61 13.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.2 tt -61.41 -19.84 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 178.936 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -49.94 -41.52 46.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.426 1.079 . . . . 0.0 110.252 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.9 tt0 -82.53 -48.65 10.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 110.29 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 59.7 m -60.27 -36.22 77.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 -173.792 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 15.0 ttmm -68.64 -77.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 -171.593 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.9 m -61.49 -22.42 65.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 -160.357 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.2 m -48.63 -65.68 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 177.528 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.3 mmt -102.94 -10.44 19.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 -169.053 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.437 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 5.0 t -79.78 -3.93 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -177.38 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -37.92 -55.69 1.19 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.253 171.513 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 31.6 ptt-85 -86.66 -16.79 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 110.305 -173.713 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 3.0 m -95.47 7.02 47.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 108.334 -177.644 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 54.5 tt0 -51.52 -34.44 36.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 -179.369 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -51.53 -45.35 62.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.779 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 37.8 tp60 -91.6 -38.9 12.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -170.013 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.0 tm-20 -77.78 -27.88 50.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 110.276 -174.508 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 24.8 t80 53.23 58.86 4.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.163 . . . . 0.0 111.057 -162.834 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.192 157.945 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 3.3 p . . . . . 0 N--CA 1.454 -0.238 0 N-CA-C 108.224 -1.028 . . . . 0.0 108.224 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.8 m-20 -78.06 75.91 4.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 109.328 -169.242 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -68.72 -35.75 71.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -178.323 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.17 37.31 3.73 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.453 1.096 . . . . 0.0 111.012 -169.308 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.7 t-20 -77.21 -60.55 2.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 0.792 . . . . 0.0 109.272 178.877 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.4 tp -97.39 -37.15 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 -168.534 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 19.5 p -71.69 -27.04 62.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.46 -168.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.1 t -49.88 -45.09 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.045 -179.316 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -84.73 -45.68 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 -178.713 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -67.46 -27.39 66.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 108.356 -166.02 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 83.8 mt-30 -64.7 -39.74 94.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 110.266 177.341 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.9 mtt -75.52 -27.44 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.993 -176.488 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 48.2 mm-40 -70.13 -52.7 21.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.239 -173.378 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -162.82 80.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.529 -167.4 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.404 ' O ' ' CB ' ' A' ' 19' ' ' ASN . 3.7 tmtm? -164.4 -55.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -169.324 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.404 ' CB ' ' O ' ' A' ' 18' ' ' LYS . 17.3 t-20 82.11 -58.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 166.438 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 28.6 p -72.52 -19.24 61.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.421 1.076 . . . . 0.0 108.271 -177.049 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 67.9 22.02 8.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.277 167.09 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -99.96 169.45 9.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.6 1.188 . . . . 0.0 109.361 -174.345 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -138.39 33.81 2.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 167.409 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -172.61 41.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -161.916 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -173.77 -70.49 0.05 OUTLIER Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -175.445 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 65.9 m -72.16 -54.43 9.72 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.241 -1.022 . . . . 0.0 108.241 -175.743 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.8 t70 43.18 43.82 4.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 176.22 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 17.7 m -100.62 -59.29 1.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 110.372 -179.687 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.7 mm -92.22 -39.58 11.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.358 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -73.27 -7.8 10.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -175.452 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -44.79 -47.18 10.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.439 1.087 . . . . 0.0 110.264 176.582 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -90.25 -43.87 10.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 179.394 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.7 t -68.64 -20.92 64.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.278 -166.426 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.81 -69.35 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.276 179.031 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 37.8 m -62.79 -16.82 59.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.392 -167.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' SER . . . . . 0.416 ' OG ' ' N ' ' A' ' 37' ' ' MET . 82.8 p -33.15 -71.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.976 167.18 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.416 ' N ' ' OG ' ' A' ' 36' ' ' SER . 26.2 mmt -96.78 -30.11 13.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 111.038 -178.058 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.421 ' O ' HG12 ' A' ' 38' ' ' VAL . 67.4 t -81.8 -4.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -160.765 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -47.73 -41.22 22.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 169.407 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.8 tmm_? -61.67 -42.39 98.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.247 177.042 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 35.8 t -100.17 19.21 16.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 108.313 -169.741 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -60.86 -18.73 57.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.251 174.453 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 12.7 t30 -50.39 -43.57 54.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 170.522 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 43.1 tt0 -96.48 -47.93 5.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.33 -174.48 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -74.33 149.76 40.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 -176.683 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -78.54 -0.52 29.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -164.716 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -177.153 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 42.2 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.371 -0.974 . . . . 0.0 108.371 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.1 t0 -66.64 100.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 -163.308 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.4 tt -61.83 -36.55 74.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 174.794 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.86 28.79 13.88 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -159.621 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -79.33 -34.24 42.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 0.766 . . . . 0.0 109.341 179.641 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -106.65 -40.13 5.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 -163.357 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -69.98 -20.39 63.3 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 42.8 t -44.41 -40.48 5.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.984 171.719 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -77.77 -55.47 5.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.266 179.817 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.2 m -63.27 -35.97 82.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 108.334 -164.023 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.2 mm-40 -58.77 -40.93 85.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 110.263 -172.228 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.7 mtm -89.18 -33.94 16.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.031 -179.35 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.3 tt0 -66.46 -48.03 71.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.245 -171.094 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -158.59 75.33 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.574 -171.43 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -157.01 -63.53 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -177.491 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.6 t30 59.91 168.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 -159.108 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.2 m 78.56 -51.81 0.47 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 -178.42 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 77.92 40.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 168.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -146.17 154.65 42.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -178.058 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.58 -49.67 45.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -176.371 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 19.9 p-10 -82.28 -37.17 26.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.092 . . . . 0.0 109.266 -176.068 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.92 117.93 10.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 -177.58 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.1 m 69.16 21.47 7.2 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.352 -0.981 . . . . 0.0 108.352 174.221 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.9 t70 -51.08 114.47 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -174.318 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -154.49 -59.35 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 172.018 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -81.41 -43.33 20.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.227 -176.6 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 8.0 tt -63.38 -20.15 25.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -175.448 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -58.28 -37.72 75.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.243 177.664 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -91.32 -45.92 8.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.132 . . . . 0.0 110.335 177.762 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.4 t -59.69 -44.54 93.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 108.301 -171.753 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.3 ttmm -61.58 -65.01 0.76 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.099 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 48.2 m -58.71 -24.25 61.12 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.452 -163.645 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 47.1 m -50.24 -67.41 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 177.346 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -97.3 -14.66 21.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.171 . . . . 0.0 110.968 -169.912 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.441 ' O ' HG12 ' A' ' 38' ' ' VAL . 95.5 t -87.12 -3.21 8.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.418 1.073 . . . . 0.0 109.266 177.067 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -52.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 176.611 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.81 -10.12 57.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.339 -169.594 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 71.5 m -107.27 15.48 25.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.365 1.041 . . . . 0.0 108.34 178.427 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -63.5 -11.97 28.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.257 -175.194 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -39.27 -47.2 1.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.292 166.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 17.5 tp60 -88.38 -45.15 10.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 -172.11 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -73.3 -25.14 60.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.282 -169.443 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.8 t80 47.26 76.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -170.544 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.0 pp20? . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 -176.029 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -81.23 74.48 8.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.338 176.162 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.9 tp -43.1 116.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 169.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.31 1.51 41.11 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 165.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -69.83 -30.22 67.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 0.779 . . . . 0.0 109.31 -176.328 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.446 HD11 ' O ' ' A' ' 33' ' ' CYS . 0.0 OUTLIER -90.15 -37.08 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -173.859 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' THR . . . . . 0.431 ' O ' ' N ' ' A' ' 13' ' ' CYS . 37.3 p -68.4 -39.54 81.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.49 -170.733 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 t -46.01 -37.71 6.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.974 -172.147 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 56.8 tt0 -71.02 -41.08 71.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 10' ' ' THR . 52.1 m -75.62 -35.55 60.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 108.36 -169.634 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.7 mm100 -46.97 -73.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.334 -167.6 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.0 mtt -75.53 -11.61 60.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -162.407 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -66.98 -36.76 82.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 110.29 178.78 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -166.43 62.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.392 1.058 . . . . 0.0 109.674 -169.602 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.439 ' HZ1' ' H ' ' A' ' 28' ' ' THR . 12.8 mtpp -136.55 149.84 48.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 166.744 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.5 p-10 -95.96 -16.65 21.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.408 1.068 . . . . 0.0 109.316 170.579 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.8 p -141.02 126.15 18.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.259 167.162 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -69.5 -17.77 63.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.229 -169.715 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -61.52 117.38 5.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 176.774 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.48 -53.58 45.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.276 -169.576 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -72.64 -28.6 62.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 109.267 -174.307 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -60.35 -59.69 9.89 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 -171.695 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.415 ' O ' ' C ' ' A' ' 27' ' ' ASP . 99.5 m -89.97 -43.03 10.83 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -177.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.415 ' C ' ' O ' ' A' ' 26' ' ' CYS . 6.3 p-10 38.23 47.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.322 -178.393 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.439 ' H ' ' HZ1' ' A' ' 18' ' ' LYS . 18.7 m -90.15 -70.69 0.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.422 -174.665 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -95.5 -29.7 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -178.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -10.22 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 109.266 -175.802 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -38.5 -49.71 1.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 169.046 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -88.73 -31.33 18.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 -169.182 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.446 ' O ' HD11 ' A' ' 9' ' ' ILE . 3.0 t -69.79 -36.5 75.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.235 -179.02 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.458 ' HG3' HG21 ' A' ' 38' ' ' VAL . 31.1 ttpt -71.39 -70.64 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -168.653 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.56 -21.89 64.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.395 -161.734 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 50.6 m -41.79 -61.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 173.55 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.3 mmt -98.85 -18.5 17.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 -174.45 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.458 HG21 ' HG3' ' A' ' 34' ' ' LYS . 40.2 t -92.43 -4.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.221 -170.354 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -45.02 -49.42 11.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -177.895 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 40.4 ttm180 -66.55 -30.57 70.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.345 -176.486 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -100.4 21.88 12.49 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 108.353 -173.857 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -50.32 -30.14 11.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.243 179.062 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.7 t30 -59.75 -48.78 80.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 179.419 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 85.4 mm-40 -79.46 -35.54 40.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -165.568 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.432 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -81.0 -3.57 52.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 175.876 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.432 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.1 p90 30.45 80.43 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 0.0 110.955 -163.618 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 110.395 -174.594 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.314 -0.995 . . . . 0.0 108.314 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.69 110.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.383 -170.918 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 27.7 pt -69.68 -25.66 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 175.052 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.18 40.31 2.46 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.933 -168.067 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -94.34 -35.21 12.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.413 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.7 tp -102.96 -41.53 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 -175.663 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.1 p -71.21 -20.01 62.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.401 -172.348 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.3 t -50.44 -38.89 45.88 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.577 1.173 . . . . 0.0 109.978 169.853 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.3 tt0 -80.5 -52.43 7.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.255 177.07 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 34.5 m -60.57 -41.59 94.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 108.217 -165.174 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -60.17 -44.7 94.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.33 -172.559 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 26.5 mmt -78.32 -33.8 49.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 -179.049 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 7.9 tp-100 -71.54 -51.29 24.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.292 -169.892 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -152.46 63.17 0.81 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 -168.612 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.44 ' HZ1' ' H ' ' A' ' 29' ' ' ILE . 0.2 OUTLIER -162.32 -63.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 -177.374 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.1 m120 57.7 177.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.351 -159.189 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 81.58 -44.93 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.107 . . . . 0.0 108.249 175.089 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.2 tt0 66.46 52.22 1.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.265 162.722 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.0 m-20 -140.52 116.13 10.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -176.163 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -86.83 62.75 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.594 1.184 . . . . 0.0 109.236 178.94 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -176.38 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.286 -178.08 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -80.19 -55.33 3.53 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.578 1.174 . . . . 0.0 111.0 -171.326 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.2 m -91.3 60.09 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -171.05 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.4 p-10 -83.11 100.72 10.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 109.355 -173.719 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -152.39 -66.22 0.17 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 110.362 168.165 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.44 ' H ' ' HZ1' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -82.87 -36.57 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.583 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 12.4 tt -69.8 -20.03 23.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 -174.648 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -55.44 -49.23 72.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -86.22 -40.62 15.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -176.798 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.5 t -63.36 -30.98 72.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -175.804 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -76.18 -60.84 2.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 176.267 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.0 m -52.94 -33.3 50.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.379 -171.063 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 13.9 m -41.97 -64.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.102 -177.313 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 26.3 mmt -96.42 -29.92 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -173.083 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.409 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.5 t -80.62 -6.96 10.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.61 1.194 . . . . 0.0 109.335 -169.307 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -38.84 -48.95 1.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 110.35 167.018 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.5 ppt_? -84.42 -10.52 57.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -169.875 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 39.4 m -111.74 18.59 18.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 108.339 175.707 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -59.81 -21.74 61.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -175.69 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -45.15 -39.1 5.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.298 176.497 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -87.82 -52.28 5.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.279 179.673 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 11.0 tt0 -58.42 129.92 44.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.251 -172.629 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 62.7 t80 -71.67 67.05 0.54 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 110.975 164.734 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.9 tt0 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -174.953 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 p . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.369 -0.974 . . . . 0.0 108.369 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 6' ' ' ILE . 4.0 m-20 -157.12 -65.25 0.1 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.3 -174.594 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 5' ' ' ASP . 9.7 tt 30.74 56.63 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -163.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 168.64 42.14 0.03 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.474 1.108 . . . . 0.0 110.998 168.279 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -98.49 -54.63 2.98 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.482 0.754 . . . . 0.0 109.25 -173.635 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.402 HD12 ' HA ' ' A' ' 9' ' ' ILE . 8.4 tp -102.05 -31.92 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.071 . . . . 0.0 109.274 -170.114 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 9.9 p -65.95 -39.56 90.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.377 -173.689 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 46.0 t -52.19 -37.09 53.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 0.0 109.996 -173.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.0 tt0 -71.67 -27.9 63.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 -174.009 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 72.6 m -92.26 -33.89 14.47 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.457 1.098 . . . . 0.0 108.301 -175.47 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.2 mm-40 -55.75 -52.42 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -164.195 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 90.5 mtp -74.98 -30.34 61.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.591 1.182 . . . . 0.0 111.007 -175.192 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 2.7 mp0 -82.66 -41.75 19.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.324 -161.883 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -153.57 56.19 0.75 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 109.691 -176.763 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.66 100.0 2.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 177.136 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -58.18 139.23 55.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 84.23 -35.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 108.267 164.759 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 82.73 55.51 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 149.647 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 43.3 p-10 -148.76 157.66 43.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -176.69 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -92.73 -22.67 19.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -176.1 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 5.5 p-10 -84.31 -14.93 48.33 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.101 . . . . 0.0 109.362 -169.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -151.06 -179.04 26.45 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -173.139 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 60.0 m 58.08 24.87 11.7 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 175.589 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.2 p-10 -85.41 70.55 10.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 -160.827 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.5 m -96.23 -56.63 2.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.444 174.59 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.4 mm -86.3 -33.34 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -172.629 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 1.1 tp -68.68 -14.02 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -174.901 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -47.58 -45.95 27.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 177.016 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -83.17 -45.84 13.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.222 -179.757 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.04 -30.45 70.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 108.333 -166.812 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 38.2 ttmt -73.22 -75.7 0.14 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.439 1.087 . . . . 0.0 109.251 -173.114 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 36' ' ' SER . 22.1 m -59.92 -23.24 63.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 110.377 -160.516 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 35' ' ' THR . 93.7 p -36.63 -72.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.031 174.735 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 38.1 mtt -107.24 -3.59 19.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 -171.459 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.438 ' O ' HG12 ' A' ' 38' ' ' VAL . 53.9 t -87.54 -4.55 9.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 177.698 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -44.47 -46.79 9.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 172.285 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.93 -17.79 60.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -173.616 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 98.1 m -113.47 18.58 17.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 108.332 -178.327 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 18.1 pt20 -55.28 -31.43 61.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -174.284 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.8 t30 -63.51 -42.72 98.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.715 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 36.9 tp60 -78.75 -42.2 28.7 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.5 1.125 . . . . 0.0 110.219 -170.152 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.512 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 3.3 tt0 -94.1 23.87 4.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.419 1.074 . . . . 0.0 110.321 -179.35 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.512 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 11.1 p90 37.61 45.97 0.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.952 173.276 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.3 tp10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 176.919 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' CYS . . . . . 0.417 ' SG ' ' N ' ' A' ' 5' ' ' ASP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.437 ' O ' ' C ' ' A' ' 6' ' ' ILE . 5.7 t0 -174.33 -49.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 175.406 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.437 ' C ' ' O ' ' A' ' 5' ' ' ASP . 3.3 tt 37.62 47.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.492 1.12 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 179.91 37.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 111.031 169.233 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -101.09 -56.43 2.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 0.713 . . . . 0.0 109.279 -170.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.1 tp -95.88 -30.98 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.246 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 15.6 p -72.45 -34.27 67.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 -174.641 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -52.94 -41.51 64.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.059 -171.601 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.7 tt0 -67.37 -51.02 57.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.225 -175.724 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 86.8 m -69.81 -36.7 75.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.284 -170.743 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 67.9 mt-30 -58.95 -40.48 84.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -176.293 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.3 mtt -81.05 -42.53 20.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 178.662 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 8.3 tp-100 -66.31 -50.73 62.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.167 . . . . 0.0 110.265 -167.005 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.77 74.93 1.24 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 109.594 -170.793 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.63 ' HZ3' ' H ' ' A' ' 29' ' ' ILE . 0.8 OUTLIER -162.04 -55.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 -178.048 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 12.7 m120 61.47 24.09 14.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.252 176.351 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -162.16 102.04 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.265 165.344 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 tm-20 -66.79 -31.2 71.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 -161.605 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -54.92 115.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -170.698 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.3 75.83 3.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.162 . . . . 0.0 109.296 -177.573 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -176.08 -58.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.123 . . . . 0.0 109.309 173.832 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.12 -39.03 95.97 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.429 1.08 . . . . 0.0 110.979 -164.501 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.3 m -101.8 3.66 39.63 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -170.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 32.3 t0 -53.83 108.18 0.33 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -158.517 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -151.84 -57.15 0.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 110.332 171.868 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.63 ' H ' ' HZ3' ' A' ' 18' ' ' LYS . 3.5 mm -76.09 -32.81 23.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.428 1.08 . . . . 0.0 109.314 179.091 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.2 tt -77.76 -7.8 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -176.928 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -54.99 -55.35 31.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -176.716 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -81.84 -38.41 25.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.589 1.181 . . . . 0.0 110.288 -176.469 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.0 t -59.26 -34.31 72.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.361 -178.902 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -70.8 -70.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 174.255 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 87.3 m -50.87 -37.36 42.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.436 -164.307 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 21.0 m -42.96 -63.56 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 -173.575 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.1 mtm -100.87 -22.0 14.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -171.533 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.474 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.3 t -84.91 -2.08 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.293 -172.688 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -43.83 -38.08 3.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 164.314 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 4.6 tmm_? -73.83 -45.97 48.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 178.852 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -95.51 11.5 32.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 108.384 -165.619 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -54.08 -21.02 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 171.618 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -43.1 -42.53 4.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.553 1.158 . . . . 0.0 109.369 173.922 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -106.42 -52.99 2.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 -176.506 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -59.84 147.03 39.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 -176.666 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -77.54 7.95 4.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 110.99 -176.77 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 20.0 tp10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 162.334 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.9 m-20 -113.14 99.03 7.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 171.432 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -58.82 146.91 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 172.506 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.45 -2.75 59.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.092 . . . . 0.0 110.932 178.73 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 28.1 t-20 -74.3 -42.02 60.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.334 -176.412 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -100.79 -39.79 7.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.421 1.076 . . . . 0.0 109.372 -173.926 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -69.09 -41.04 78.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 110.425 -168.544 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -50.4 -46.99 56.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 110.021 -175.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -64.79 -47.76 76.93 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 110.294 -175.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 19.5 m -71.04 -28.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 108.311 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -77.66 -35.99 51.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.315 -177.741 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 11.4 mmt -69.42 -43.06 74.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 111.028 175.755 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 41.4 mm-40 -61.7 -53.69 52.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 110.29 -167.768 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.76 79.43 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.559 -167.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.48 95.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 -169.413 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -66.72 -37.75 85.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -167.825 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 27.6 m -74.79 -34.43 62.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 -176.056 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 67.29 38.45 3.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 169.144 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -137.79 159.28 42.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 -179.254 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -86.74 172.39 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 158.84 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 23' ' ' ALA . 2.8 p-10 36.95 44.59 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.313 -175.164 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.31 114.58 0.54 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -177.506 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 37.4 m 58.25 47.18 14.56 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -173.89 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 82.6 m-20 -72.97 83.14 1.23 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.264 -176.569 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 21.7 m -123.87 -58.71 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 176.263 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.4 mm -89.03 -44.69 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.34 -174.219 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ILE . . . . . 0.431 ' O ' ' N ' ' A' ' 34' ' ' LYS . 2.1 tt -53.78 -32.8 22.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.397 171.569 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -54.53 -47.5 73.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.357 -165.058 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -76.88 -32.94 57.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 110.276 -178.793 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 t -67.51 -29.94 69.48 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.093 . . . . 0.0 108.274 179.482 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 30' ' ' ILE . 24.0 ttpp -70.59 -73.48 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -164.505 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.8 m -56.96 -27.31 61.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.388 -166.89 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.0 m -42.38 -59.54 1.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.984 178.72 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.7 mmt -99.59 -26.04 14.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 -175.602 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 12.7 t -75.87 -7.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.248 -170.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 2.6 tp10 -53.23 -31.25 42.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.333 168.551 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 41.9 ttm180 -78.75 -33.7 46.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.293 176.715 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 70.8 m -95.3 21.09 8.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.561 1.163 . . . . 0.0 108.295 -177.863 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 32.4 tt0 -54.23 -36.74 63.86 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -171.671 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 67.3 t30 -73.27 -35.48 66.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.306 -176.352 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -84.67 -60.72 1.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.577 1.173 . . . . 0.0 110.263 -171.611 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -62.7 172.21 1.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.349 168.775 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 p90 -94.48 8.1 43.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 111.056 -165.792 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -177.812 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.6 m-20 -120.2 41.91 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 -159.709 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 30.5 pt 38.96 -158.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 -168.925 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 87.18 -0.63 85.96 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 157.576 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -90.45 -55.83 3.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 0.791 . . . . 0.0 109.315 -161.345 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.453 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.6 tp -79.36 -30.7 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.338 177.918 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 71.3 p -69.94 -22.81 63.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.336 -165.35 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.3 t -47.92 -37.54 14.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 173.392 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -76.97 -42.46 38.91 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.276 -178.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 10.1 m -75.44 -34.48 60.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 108.284 -168.13 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -74.84 -35.71 62.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.291 -163.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.6 ptt? -86.36 -23.24 26.25 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -174.466 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 -82.04 -63.12 1.45 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -167.323 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.27 41.9 2.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.425 1.078 . . . . 0.0 109.577 -162.795 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -156.96 82.48 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -162.273 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.4 t-20 -55.01 160.98 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.219 170.343 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.0 m 80.74 -48.82 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 108.266 177.531 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 77.03 39.64 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.327 163.027 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -142.44 152.85 43.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.366 -173.733 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -80.06 -28.79 39.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.225 169.927 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -104.93 37.3 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -168.083 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -147.27 -104.35 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 0.0 111.031 -178.8 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.439 ' O ' ' C ' ' A' ' 27' ' ' ASP . 67.2 m -77.64 -39.66 44.44 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.231 -1.025 . . . . 0.0 108.231 -165.324 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.439 ' C ' ' O ' ' A' ' 26' ' ' CYS . 25.4 t70 42.64 77.69 0.06 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.371 152.046 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 12.9 m -130.62 -62.66 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.363 177.283 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 tp -77.1 -24.54 15.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.383 179.356 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.4 tt -69.66 -15.8 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 0.0 109.299 -174.103 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -52.51 -62.72 1.46 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 0.0 110.378 -175.731 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.3 pm0 -90.91 -20.37 22.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 -173.622 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.4 t -69.03 -30.71 69.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 108.313 175.807 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.1 ttmm -80.92 -64.16 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.568 1.167 . . . . 0.0 109.302 174.037 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 42.5 m -56.5 -31.32 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 110.403 -162.458 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.9 m -47.16 -67.31 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.978 -177.144 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 13.1 mtm -98.77 -6.4 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -169.747 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.472 ' O ' HG12 ' A' ' 38' ' ' VAL . 97.7 t -97.43 0.33 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.298 179.2 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -54.18 -46.37 72.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.309 -178.066 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.4 ppt_? -63.98 -20.68 66.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -178.818 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 43.9 t -109.85 20.43 18.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.16 . . . . 0.0 108.284 -174.602 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -54.7 -25.93 30.53 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.454 1.096 . . . . 0.0 110.292 178.254 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.7 t-20 -39.06 -48.35 1.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 173.761 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 39.0 tp60 -90.11 -44.91 9.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 110.338 -172.067 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.61 -26.55 63.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -167.599 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 t80 47.79 68.93 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 111.068 -178.481 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 31.6 tp10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 -178.413 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 108.342 -0.984 . . . . 0.0 108.342 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 29.9 t0 -93.72 34.09 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -151.097 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.0 tt 41.75 33.61 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 109.324 178.77 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 31.23 0.52 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.538 1.149 . . . . 0.0 111.036 -170.169 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 19.3 p-10 -96.58 -40.38 9.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.272 -178.24 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.425 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.2 tp -108.76 -40.24 4.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 173.284 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -65.43 -39.97 92.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.426 -165.749 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.1 t -52.22 -36.37 52.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.981 -170.552 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -68.94 -43.69 74.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.261 -178.268 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 95.7 m -81.93 -22.81 36.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 108.305 -170.912 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 34.8 mm-40 -63.74 -33.28 75.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.274 -178.564 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.7 mtt -90.55 -6.83 54.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -177.498 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -86.85 -49.23 7.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 -169.802 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -155.05 36.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.579 -166.386 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -138.36 97.81 3.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.307 -164.41 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.428 ' O ' ' CB ' ' A' ' 20' ' ' CYS . 66.5 m-80 -58.36 150.16 22.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.582 1.177 . . . . 0.0 109.257 164.113 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.428 ' CB ' ' O ' ' A' ' 19' ' ' ASN . 0.4 OUTLIER 84.6 -39.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 108.357 174.937 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 65.26 45.38 2.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.347 165.697 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -163.42 165.91 23.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.281 -172.765 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -118.72 93.07 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.285 177.396 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 40.7 m-80 -140.79 -54.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.873 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -158.4 48.89 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 110.972 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 m -116.38 5.96 13.59 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 170.068 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -59.52 119.49 7.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -161.947 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -153.44 -66.57 0.15 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.492 1.12 . . . . 0.0 110.375 167.285 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.9 tp -88.15 -22.39 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -174.722 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ILE . . . . . 0.413 ' O ' ' N ' ' A' ' 34' ' ' LYS . 4.2 tp -66.49 -24.48 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.423 1.077 . . . . 0.0 109.258 176.7 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -55.47 -36.32 66.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 -166.152 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 87.7 tt0 -75.13 -43.12 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -178.542 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 34.9 m -62.82 -32.75 74.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 108.312 175.843 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 30' ' ' ILE . 13.7 ttmm -78.36 -76.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.241 -159.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.4 m -55.93 -31.13 62.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.375 -164.645 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.8 m -43.75 -60.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.023 -177.196 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -98.12 -27.87 14.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 111.038 -175.438 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.444 ' O ' HG12 ' A' ' 38' ' ' VAL . 39.4 t -75.11 -3.03 4.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -173.948 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -39.78 -49.12 2.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 159.04 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.81 -17.25 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.118 . . . . 0.0 110.284 -170.732 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 18.7 m -96.06 5.65 50.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.296 176.432 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -52.34 -34.39 47.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 110.3 -176.015 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -64.51 -27.54 69.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -171.04 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.0 tt0 -89.36 -45.35 9.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.411 1.069 . . . . 0.0 110.29 172.726 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.99 179.17 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.376 -177.421 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 20.9 p90 -112.54 37.74 2.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 173.739 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.273 -167.863 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 175.6 -42.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -158.639 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.1 tt 38.25 83.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.294 -175.882 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 153.38 -30.1 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.496 1.122 . . . . 0.0 110.954 -176.793 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.4 p-10 -64.72 -31.87 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.353 -166.143 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.695 HD11 ' O ' ' A' ' 33' ' ' CYS . 0.0 OUTLIER -92.37 -37.81 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -172.226 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 10' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' CYS . 7.4 p -71.21 -34.71 71.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -173.181 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.3 t -44.83 -45.9 10.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.006 -169.961 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 55.9 tt0 -69.5 -36.23 76.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.289 -177.042 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' O ' ' A' ' 10' ' ' THR . 12.4 m -74.47 -30.59 61.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.258 -173.079 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -63.85 -38.64 91.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.319 -176.737 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 74.3 mtm -82.57 -15.42 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -175.833 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.5 tp60 -75.85 -48.23 22.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.267 -167.414 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -165.2 36.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.653 -166.428 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.21 91.39 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -166.548 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -65.79 -33.48 75.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -173.086 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.5 m -72.97 -36.8 67.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 108.298 -178.17 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 64.54 42.88 4.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.371 174.154 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -147.53 165.23 30.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 173.52 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -93.59 178.64 5.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.332 159.225 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 64.42 21.84 12.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 173.67 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -174.29 159.06 27.99 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.525 1.14 . . . . 0.0 111.024 176.913 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.1 m 49.6 38.5 15.05 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -177.352 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -80.72 70.83 7.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 -161.547 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.0 m -116.91 -61.77 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.481 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 tp -90.19 -29.62 4.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -170.493 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.8 tt -66.65 -27.43 40.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 171.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 32.4 tt0 -54.08 -45.08 71.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.265 -163.793 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -76.67 -33.69 58.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.127 . . . . 0.0 110.295 -179.205 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.695 ' O ' HD11 ' A' ' 9' ' ' ILE . 1.8 t -67.45 -30.43 70.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 108.218 178.849 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' ILE . 31.5 ttpt -76.87 -67.11 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -164.515 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 7.9 m -60.38 -19.72 56.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.408 -166.372 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' SER . . . . . 0.43 ' OG ' ' N ' ' A' ' 37' ' ' MET . 71.7 p -37.51 -71.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.06 174.531 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.43 ' N ' ' OG ' ' A' ' 36' ' ' SER . 31.8 mmt -92.51 -23.22 19.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.021 -177.135 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.8 t -79.58 -6.87 9.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.28 -166.254 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -55.34 -36.38 66.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 110.332 175.294 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.59 -12.69 41.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.184 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.5 m -102.38 18.87 19.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.18 . . . . 0.0 108.304 174.49 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 31.8 tt0 -54.04 -33.83 58.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.31 -172.291 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -58.02 -50.62 72.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 177.188 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 26.1 mm-40 -77.62 -46.8 20.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.446 1.091 . . . . 0.0 110.34 -163.097 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.461 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 2.4 tt0 -89.17 13.89 12.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.3 -178.437 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.461 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 3.3 p90 32.84 54.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -175.24 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 -177.613 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -78.75 107.16 11.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 176.789 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -55.57 -35.49 38.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 109.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -85.08 53.64 4.82 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.527 1.142 . . . . 0.0 111.053 -170.338 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.2 t30 -94.02 -42.62 8.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 0.737 . . . . 0.0 109.338 173.017 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 -40.17 4.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.272 -172.27 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 17.6 p -70.7 -22.58 62.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.513 1.133 . . . . 0.0 110.373 -174.477 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 32.4 t -47.09 -40.59 15.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.061 173.63 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.0 tt0 -80.82 -52.31 7.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.331 -178.133 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.1 m -64.89 -34.69 79.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 108.326 -167.324 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 17.6 mm-40 -58.51 -36.95 74.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.259 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 84.4 mtp -86.03 -39.04 17.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.976 -177.004 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 19.2 mm100 -66.07 -48.56 70.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.836 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.49 67.86 0.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 109.602 -170.606 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -164.49 -53.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 -178.563 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 85.07 -55.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 158.443 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 15.2 p -69.64 -21.96 63.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 -179.351 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 67.69 45.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 110.274 170.43 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -144.99 130.72 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.579 1.174 . . . . 0.0 109.344 -179.153 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.51 -53.54 22.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -170.938 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -87.33 -28.43 22.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -171.291 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.36 -44.92 92.64 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.432 1.083 . . . . 0.0 111.036 -164.112 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 12.8 m -119.17 22.01 12.03 Favored 'General case' 0 C--N 1.327 -0.41 0 N-CA-C 108.234 -1.024 . . . . 0.0 108.234 -172.519 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -51.97 112.44 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 -162.149 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 6.4 m -150.44 -58.2 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.368 174.872 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 mm -83.17 -38.34 14.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -67.47 -13.9 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -173.381 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -50.38 -43.57 54.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.375 170.866 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 39.9 tt0 -81.33 -47.54 13.16 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.109 . . . . 0.0 110.374 -176.81 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -67.26 -40.43 86.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 108.312 -169.919 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 22.0 ttmm -65.72 -69.45 0.3 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.252 -170.855 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.3 m -53.34 -31.99 47.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -163.398 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 40.9 m -48.19 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.98 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 18.5 mmt -102.57 -8.91 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -164.8 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.435 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.1 t -90.96 -4.73 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -178.069 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -53.07 -35.38 59.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 179.036 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.8 tmm_? -62.09 -40.42 95.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -97.9 22.62 9.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.068 . . . . 0.0 108.258 -172.618 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -55.33 -31.27 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -177.258 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -53.52 -35.44 60.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.588 1.18 . . . . 0.0 109.316 -179.894 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 mp0 -86.04 -48.33 8.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.283 177.71 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.35 153.63 37.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.272 -165.578 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . 1.5 p90 -87.63 38.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 111.012 -169.532 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.7 tp10 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.249 -153.016 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.0 p . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' ILE . 3.9 m-20 -94.07 -39.01 10.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -176.193 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' ASP . 5.5 tp 38.82 82.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.324 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.94 -26.6 1.61 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.452 1.095 . . . . 0.0 110.987 -179.722 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -60.22 -59.95 4.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 0.0 109.3 -164.462 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.415 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.8 tp -69.93 -33.42 55.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -170.264 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' THR . . . . . 0.466 ' HA ' HD11 ' A' ' 30' ' ' ILE . 1.2 p -69.08 -45.93 69.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 110.41 -174.556 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.4 t -53.1 -42.06 65.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.031 -167.488 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.3 tt0 -62.66 -51.32 67.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -175.63 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.3 m -68.62 -37.42 79.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.297 -175.222 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.529 ' HG3' HD13 ' A' ' 30' ' ' ILE . 2.5 mt-30 -61.56 -45.96 91.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 -176.266 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.3 mtt -68.56 -42.95 77.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 111.031 176.253 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 65.0 tt0 -64.64 -53.97 39.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -168.046 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.22 71.62 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.593 -169.7 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.71 92.79 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.083 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.7 p30 -60.51 128.97 39.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 164.33 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 63.49 127.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.307 -158.409 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.7 mt-10 -97.15 8.96 43.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -178.701 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -68.57 128.96 38.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.127 . . . . 0.0 109.208 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.38 -49.98 61.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -177.856 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -90.34 -15.28 31.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -169.352 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -74.53 -71.08 1.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -170.951 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.4 ' O ' ' C ' ' A' ' 27' ' ' ASP . 93.9 m -79.33 -41.79 27.15 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 -175.356 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' CYS . 65.4 t0 44.95 61.44 2.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.339 164.79 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 7.9 m -132.1 -67.04 0.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.406 179.661 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -83.85 -34.92 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -177.437 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ILE . . . . . 0.529 HD13 ' HG3' ' A' ' 14' ' ' GLN . 9.0 tp -64.03 -26.23 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.729 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -52.29 -46.52 65.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.305 -160.934 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 14.2 tp10 -82.17 -36.65 27.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 110.395 -178.124 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 7.7 t -60.75 -27.09 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 108.284 178.3 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 20.2 ttpp -80.12 -72.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -171.809 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 4.8 m -59.21 -22.54 61.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.434 1.084 . . . . 0.0 110.462 -165.921 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 87.8 p -37.03 -66.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 174.237 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -99.25 -25.27 14.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.403 1.064 . . . . 0.0 110.965 -176.523 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.443 ' O ' HG12 ' A' ' 38' ' ' VAL . 53.5 t -82.48 -4.59 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 -167.103 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 26.9 tp10 -58.42 -34.3 70.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 110.218 167.783 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 43.3 ttm180 -69.49 -35.91 76.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.0 m -96.73 15.49 21.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 108.331 -175.35 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.4 tt0 -55.01 -26.26 35.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.294 -178.26 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -44.66 -56.14 4.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 173.687 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -91.1 -44.74 9.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -169.033 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 16.0 tp10 -56.95 -32.6 66.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.332 178.701 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.7 t80 65.48 26.38 11.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.666 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 178.629 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 9.1 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.525 ' C ' HG23 ' A' ' 6' ' ' ILE . 0.2 OUTLIER 174.68 -45.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.264 -175.047 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.525 HG23 ' C ' ' A' ' 5' ' ' ASP . 0.0 OUTLIER 59.52 17.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.279 173.213 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -153.02 26.71 0.81 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.5 1.125 . . . . 0.0 111.021 -178.657 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -91.68 -39.41 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 0.765 . . . . 0.0 109.297 -167.918 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.2 tp -109.49 -43.53 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 172.55 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 14.6 p -59.99 -46.54 89.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.15 . . . . 0.0 110.455 -167.236 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.4 t -51.84 -45.51 64.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.994 -179.692 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.4 tt0 -68.99 -50.85 45.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.314 -173.251 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -71.21 -28.75 64.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 108.278 -172.893 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -68.28 -50.64 52.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 15.7 mmt -60.3 -36.47 77.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.99 178.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 12.9 mm100 -63.45 -51.64 64.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 110.237 178.243 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.89 115.53 3.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -177.635 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -173.43 -52.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 170.074 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.1 m120 53.49 49.93 18.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 109.321 -167.362 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 47.2 t -156.14 -52.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -173.517 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 61.09 49.42 5.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 169.93 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -147.84 119.62 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 174.66 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.87 -36.31 75.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 -177.198 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 18.2 p-10 -82.81 -19.93 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -175.067 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -87.94 -92.93 1.02 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.961 -167.775 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 88.6 m -70.81 -58.02 4.05 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 -166.722 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 52.4 t0 45.07 72.88 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 171.381 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 20.1 m -125.76 -58.67 1.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.394 1.059 . . . . 0.0 110.433 176.456 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.6 tp -86.48 -4.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.329 179.35 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.0 mm -95.22 3.72 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 173.856 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.8 tt0 -51.46 -48.03 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 110.306 177.147 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -79.88 -41.49 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -177.899 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 14.2 m -62.05 -42.03 98.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 1.072 . . . . 0.0 108.289 -174.893 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt -65.87 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.346 -162.861 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 47.0 m -56.54 -29.85 62.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.45 -164.051 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.4 m -47.45 -59.15 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.979 -179.1 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.9 mmt -96.06 -21.65 17.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 111.052 -174.662 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.552 ' O ' HG12 ' A' ' 38' ' ' VAL . 54.0 t -90.27 3.45 6.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 109.298 -170.59 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 23.8 tp10 -52.21 -47.56 65.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.368 167.314 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 34.4 ttm180 -74.11 -43.96 55.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 173.047 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.8 t -78.83 4.78 13.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.307 -168.865 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 19.2 tt0 -43.84 -31.2 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 160.043 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.3 m-80 -42.9 -42.58 3.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 175.425 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 15.1 tp60 -92.81 -61.91 1.49 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 173.95 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.2 tp10 -73.83 146.25 44.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -166.342 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 44.6 t80 -75.55 66.9 1.98 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 111.05 171.902 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.1 tp10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 110.284 -178.646 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.5 t . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -176.13 58.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 -161.511 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.1 pt -71.3 -28.57 32.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 109.31 -172.552 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.08 -3.8 48.17 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -161.284 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -71.38 -35.87 71.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 -161.349 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.404 HD12 ' HA ' ' A' ' 9' ' ' ILE . 9.6 tp -88.89 -38.62 11.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -174.9 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 3.9 p -76.99 -18.54 58.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 110.41 -171.146 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -51.28 -38.79 54.73 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 166.008 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.1 tt0 -84.07 -38.35 20.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.318 -176.57 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 31.3 m -73.98 -47.03 40.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.303 -169.762 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 -61.85 -50.54 71.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.597 1.186 . . . . 0.0 110.263 -163.933 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.4 ptt? -61.56 -24.11 66.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 111.05 -178.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -85.01 -47.86 9.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 110.301 -171.664 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -150.41 45.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.622 -172.207 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -129.45 124.17 33.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.239 155.23 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 11.1 p-10 -67.62 143.66 55.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 150.242 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 82.62 -37.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 108.347 169.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 44.6 tt0 73.83 45.26 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 151.824 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -137.86 161.05 37.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -177.585 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -87.31 173.54 9.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.254 160.061 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 23' ' ' ALA . 2.9 p-10 36.55 42.04 0.19 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -173.487 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.58 119.44 0.79 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.451 1.095 . . . . 0.0 111.028 179.813 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.5 m 74.18 7.8 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 175.122 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 73.0 m-20 -55.68 113.39 1.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -162.736 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 26.8 m -129.31 -67.6 0.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.61 1.194 . . . . 0.0 110.371 179.145 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 tp -91.05 -24.26 5.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 -179.642 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.9 tt -64.21 -21.28 28.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 109.329 -179.038 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -56.77 -43.76 81.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.278 -178.825 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -84.98 -44.03 13.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.242 178.716 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 t -65.38 -29.95 70.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 108.243 -168.507 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -78.03 -64.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 17.2 m -56.27 -29.87 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.431 -167.657 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 20.5 m -43.56 -57.06 3.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.965 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.7 mmt -95.54 -23.18 17.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.955 -175.446 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.482 ' O ' HG12 ' A' ' 38' ' ' VAL . 43.9 t -91.98 -0.75 9.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -166.424 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -47.53 -45.24 26.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 174.629 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.31 -14.31 33.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 110.288 -175.082 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 28.5 m -98.9 18.43 17.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.277 177.176 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tm0? -55.0 -29.83 58.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.247 -173.925 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.2 t30 -46.11 -50.69 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -169.875 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.01 -30.45 16.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -165.51 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.403 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 1.3 tt0 -76.33 -19.82 57.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 176.62 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.403 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 4.4 p90 29.44 60.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 -162.079 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 155.193 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 24.8 tt0 66.41 151.76 0.06 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.47 1.106 . . . . 0.0 110.321 -173.819 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -92.34 46.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.355 174.598 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 61.77 155.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 108.346 -162.49 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -95.25 113.04 24.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 177.85 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -56.92 -33.92 43.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 177.637 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -95.63 38.35 3.14 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.59 1.181 . . . . 0.0 110.987 -170.86 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -79.69 -59.48 2.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 0.784 . . . . 0.0 109.281 -179.19 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.6 tp -96.63 -32.35 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 109.297 -165.528 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 2.5 p -64.14 -41.18 97.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -170.865 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.1 t -51.44 -35.56 40.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.032 -173.158 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -67.41 -39.76 85.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -175.053 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 75.8 m -84.78 -31.03 24.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 108.322 -174.591 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mm-40 -58.14 -51.64 68.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -172.037 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.7 mtt -68.43 -35.3 77.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -175.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -72.89 -56.03 5.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 -168.601 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -144.77 62.89 1.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.157 . . . . 0.0 109.563 -168.79 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.46 98.54 2.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -178.488 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 65.6 m-80 -59.63 118.93 6.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 169.569 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 20' ' ' CYS . 0.1 OUTLIER 67.31 117.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -168.35 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 mp0 -89.91 61.52 5.33 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.267 -174.242 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -143.12 139.59 30.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 -172.781 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.11 175.49 10.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 171.644 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASN . . . . . 0.404 ' O ' ' ND2' ' A' ' 24' ' ' ASN . 2.0 p-10 47.18 34.94 3.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.219 166.386 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -153.12 -61.22 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.244 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 56.8 m -106.54 26.5 9.84 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.381 -0.97 . . . . 0.0 108.381 176.644 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -69.71 114.46 7.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -157.251 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.1 m -159.51 -61.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.857 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.8 mm -78.81 -39.24 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 177.459 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.8 tt -58.72 -28.48 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 179.316 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.8 -47.58 67.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.272 -167.943 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 45.2 tp10 -73.77 -40.65 63.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.301 -174.702 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 56.0 m -61.24 -32.97 72.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 108.287 176.851 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 42.5 tttt -80.41 -70.11 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.368 -169.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 9.2 m -53.0 -30.29 34.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.408 -168.333 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 19.4 m -49.81 -69.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.089 . . . . 0.0 110.029 179.817 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.8 mtm -101.29 -13.27 18.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 111.042 -165.886 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.458 ' O ' HG12 ' A' ' 38' ' ' VAL . 92.7 t -92.3 -1.58 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.255 -174.29 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -54.26 -36.05 63.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.292 175.08 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 45.5 ttp180 -64.59 -32.23 73.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.254 176.385 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -97.9 15.65 23.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.308 -174.784 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -47.64 -38.03 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 -177.738 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -51.82 -45.28 63.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -178.462 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 65.2 tt0 -82.55 -43.14 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -176.749 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -23.8 64.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.306 -169.847 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 25.7 t80 54.86 69.87 0.68 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 111.06 -174.47 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -72.38 97.59 2.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.335 -164.639 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.1 m 69.89 -59.52 0.5 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 -171.515 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -159.27 -48.57 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 162.552 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -134.49 -54.69 0.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.46 1.1 . . . . 0.0 109.319 164.707 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.52 -69.98 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.491 1.119 . . . . 0.0 110.95 173.123 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 27.4 t -63.79 -34.45 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.41 0.712 . . . . 0.0 110.016 177.216 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 25.9 m -70.93 74.91 0.63 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.346 166.725 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.6 m -79.78 71.28 6.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.078 . . . . 0.0 110.378 -172.233 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 40.6 tp -78.42 118.8 20.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 174.717 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -57.56 -66.16 3.04 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.03 -175.334 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 81.42 2.22 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.487 1.783 . . . . 0.0 110.994 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.275 -178.431 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 pt20 -156.53 84.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.282 178.814 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -153.48 176.56 11.89 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 -171.318 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.25 155.25 1.03 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.33 172.049 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -77.42 113.05 14.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.237 166.95 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.1 tt -43.27 145.44 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 169.23 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 107.62 5.5 33.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.929 175.903 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -70.98 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 0.77 . . . . 0.0 109.378 -167.512 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.413 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.8 tp -79.39 -28.78 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -173.43 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 33.9 p -70.76 -19.61 62.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.463 -169.743 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.6 t -49.02 -39.92 28.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.975 171.852 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 50.9 tt0 -78.3 -54.19 6.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 177.45 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.2 m -60.81 -36.86 80.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 108.321 -165.504 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 76.7 mt-30 -66.24 -29.52 69.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -172.702 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.9 mtt -91.62 -8.45 47.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.037 -179.006 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -90.07 -49.44 6.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.382 -166.076 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -156.89 43.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.578 -166.207 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 27.7 mtpt -127.82 160.23 32.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 172.727 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.7 m-80 -122.43 36.98 4.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 168.302 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 80.9 m -150.62 -45.03 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 108.321 -164.279 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 71.52 35.64 1.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 164.795 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -148.9 153.14 37.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 178.505 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -72.29 -51.23 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.276 -173.661 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.1 p30 -75.41 -30.09 59.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.474 1.108 . . . . 0.0 109.323 -178.251 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.01 118.78 4.7 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -175.373 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 28.8 m 60.36 52.41 4.82 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -177.799 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -77.14 68.84 3.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -176.21 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.5 m -113.57 -63.91 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.614 1.196 . . . . 0.0 110.393 -175.562 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.6 tp -77.27 -31.01 17.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -178.343 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 2.5 tt -78.62 -7.83 10.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.079 . . . . 0.0 109.261 -170.428 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -46.86 -55.33 8.16 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.57 1.169 . . . . 0.0 110.242 173.851 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tp10 -83.14 -41.4 18.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -176.391 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.6 t -63.7 -30.33 71.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -172.157 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.9 ttpm? -79.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 175.472 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 92.8 m -61.67 -22.91 65.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.388 -164.031 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 11.7 m -48.39 -66.17 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.936 177.583 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 11.2 mtm -101.4 -7.41 22.94 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -170.703 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.501 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.3 t -96.07 0.14 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.225 176.665 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -48.68 -57.63 5.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.815 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -63.88 -22.77 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.593 1.183 . . . . 0.0 110.286 -178.126 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 38.4 t -103.87 15.67 28.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 108.327 -170.778 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.6 pt20 -62.32 -18.2 60.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.278 -171.352 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.3 t30 -45.97 -41.04 11.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.332 174.53 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 22.7 mm100 -90.35 -32.31 16.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 -172.93 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.4 OUTLIER -78.96 -16.1 57.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.226 -177.098 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.3 p90 30.7 79.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.994 -162.739 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.7 pm0 -56.97 140.64 48.17 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -175.808 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 83.0 p -165.4 52.77 0.11 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 -178.506 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -155.91 156.09 33.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -176.432 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -162.78 -56.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 -176.13 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.14 -55.95 5.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.578 1.174 . . . . 0.0 110.968 177.69 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.4 t 81.06 -59.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 0.0 109.964 165.923 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 8.9 t -140.33 24.22 2.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.559 1.162 . . . . 0.0 110.413 173.28 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 36.3 m -102.12 -50.73 3.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.363 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 69.1 tp -74.34 -51.15 15.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.337 178.915 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -108.16 -176.19 22.08 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 172.815 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -27.1 10.22 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.453 1.765 . . . . 0.0 110.993 176.638 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 169.912 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -64.44 146.37 54.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 110.323 178.678 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -97.07 -33.43 11.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.161 . . . . 0.0 109.238 177.244 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -151.12 -83.44 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 168.753 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -164.61 91.28 0.57 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.38 1.05 . . . . 0.0 109.323 -171.477 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 13.6 tt -66.68 -31.6 54.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.325 168.101 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.08 44.4 1.53 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -167.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 15.8 p-10 -91.81 -44.35 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 0.0 109.311 178.428 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.428 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.9 tp -101.54 -38.45 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -173.167 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.9 p -69.15 -24.63 64.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 -172.165 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.2 t -52.72 -33.94 50.18 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 171.911 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -85.14 -52.18 6.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.092 . . . . 0.0 110.255 179.052 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 51.7 m -60.45 -35.61 76.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 108.317 -170.157 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -61.79 -31.33 71.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.271 -174.336 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.3 mmt -80.09 -23.37 41.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 111.049 -174.874 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 52.1 mt-30 -83.8 -49.59 8.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.351 -164.848 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.447 ' CD2' HG21 ' A' ' 29' ' ' ILE . 0.2 OUTLIER -151.02 74.93 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -159.505 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.8 mmpp? -146.57 159.6 43.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 -172.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 21.9 m120 -102.15 -39.28 7.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 147.651 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.6 m -77.66 -54.12 6.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 108.275 -164.941 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 73.73 44.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.249 -174.815 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -151.67 157.62 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -178.68 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.88 -48.71 62.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -174.188 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.0 p30 -97.81 -17.29 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.343 -168.714 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.13 -70.23 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -166.724 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 20.7 m -84.57 -55.31 4.2 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 173.647 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.0 t70 48.56 46.65 20.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.19 . . . . 0.0 109.364 -177.23 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 13.2 m -96.68 -63.31 1.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 177.352 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.447 HG21 ' CD2' ' A' ' 17' ' ' HIS . 0.9 OUTLIER -83.97 -33.19 9.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.241 174.807 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 15.0 mt -69.51 -18.62 22.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.251 -171.575 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -58.05 -37.5 74.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.142 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -92.94 -44.94 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 176.568 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 t -56.94 -33.14 66.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.357 -173.824 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -71.95 -66.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 177.219 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 94.0 m -53.27 -35.65 60.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -165.192 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 4.5 m -44.82 -66.29 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.562 1.164 . . . . 0.0 109.955 -178.563 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 14.5 mtm -104.95 -0.99 26.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 111.03 -167.051 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.522 ' O ' HG12 ' A' ' 38' ' ' VAL . 80.3 t -98.97 2.84 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.33 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -49.36 -38.84 29.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 176.143 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.88 -19.57 61.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 110.329 -175.479 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.5 t -119.07 34.05 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 108.301 174.882 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -58.72 -24.13 60.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.314 -178.528 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 23.6 t-20 -52.45 -47.88 66.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 172.925 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 51.0 tt0 -78.39 -30.89 48.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -164.877 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.421 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 5.3 pt-20 -83.51 -11.05 57.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 110.279 -179.641 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.421 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.4 p90 29.82 76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -166.716 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.75 -25.66 63.23 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 -175.214 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.5 t -156.59 133.58 10.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.981 169.604 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -100.2 -3.97 30.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 164.578 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.02 -32.36 18.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -175.853 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -150.72 -177.32 24.51 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.554 1.159 . . . . 0.0 110.952 176.78 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 46.9 m -76.55 71.34 3.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 0.805 . . . . 0.0 110.07 -178.226 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 54' ' ' THR . 5.0 p 51.69 -176.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.425 -177.849 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' THR . . . . . 0.418 ' C ' ' O ' ' A' ' 53' ' ' THR . 4.8 t 34.69 46.8 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.412 -175.441 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.8 tt -158.73 94.81 1.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 179.158 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 143.58 -70.48 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 172.351 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 164.78 32.68 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 0.0 110.999 177.357 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 45.9 mm-40 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 110.321 177.335 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.2 p30 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -71.06 158.12 37.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.338 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -114.76 0.8 13.95 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.402 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p -176.28 -46.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 108.31 -169.668 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.5 m-20 -157.98 -47.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.412 1.07 . . . . 0.0 109.265 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.6 tp -29.59 -52.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 -98.618 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.36 50.46 4.24 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -166.049 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 11.7 t30 -99.06 -56.95 2.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.408 0.711 . . . . 0.0 109.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.9 tp -87.44 -35.68 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -174.036 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 16.5 p -73.27 -35.7 66.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.608 1.192 . . . . 0.0 110.435 -169.169 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 44.9 t -51.67 -41.45 61.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 0.0 110.011 -166.732 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -71.45 -45.36 62.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 0.0 110.326 -177.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 65.9 m -68.06 -32.82 73.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 108.302 -172.078 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 40.4 mm-40 -61.02 -37.56 82.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.294 -177.102 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 24.0 mmt -80.81 -36.32 31.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.946 176.62 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.8 tp-100 -63.47 -52.37 61.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.281 -170.19 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.45 64.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.558 -168.902 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -172.96 63.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.242 -167.295 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.5 p-10 -60.62 -23.84 65.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -176.19 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 42.6 t -63.83 -38.79 92.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 108.269 176.014 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 51.7 tt0 57.21 58.88 3.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.56 1.162 . . . . 0.0 110.299 175.072 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 48.4 m-20 -152.99 158.27 41.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.301 -178.016 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -129.62 31.59 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -175.442 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -162.63 38.08 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 -173.179 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.27 -70.67 0.04 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.8 m -91.0 45.26 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 -166.677 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -84.87 64.78 8.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 0.0 109.248 -158.397 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.0 m -107.58 -61.46 1.56 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.594 1.184 . . . . 0.0 110.35 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -79.65 -34.98 16.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.27 -172.289 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ILE . . . . . 0.422 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.6 tp -66.75 -20.74 27.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.249 -177.221 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.63 -50.32 24.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.581 1.175 . . . . 0.0 110.303 -171.562 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -76.59 -29.82 56.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.297 -174.147 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 9.1 t -74.12 -26.31 60.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.302 178.32 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 30' ' ' ILE . 17.1 ttmm -91.49 -70.01 0.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -165.194 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.6 m -56.13 -29.06 60.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.403 -165.367 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.5 m -49.04 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.907 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 30.7 mmt -96.12 -21.1 18.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 110.947 -169.793 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.451 ' O ' HG12 ' A' ' 38' ' ' VAL . 67.6 t -85.81 -4.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -175.257 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -46.96 -48.84 21.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 169.835 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.02 -19.54 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.257 -175.524 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.5 t -106.34 22.83 15.12 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.547 1.154 . . . . 0.0 108.317 -176.394 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 60.4 tt0 -50.49 -27.59 6.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 173.15 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -43.96 -51.28 7.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.264 177.344 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -84.12 -50.75 7.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.362 -171.003 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 52.0 tp10 -71.22 -32.4 68.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -169.832 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 8.7 t80 51.72 48.34 23.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.401 1.063 . . . . 0.0 111.023 -156.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 50.6 tp10 -52.22 141.9 17.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.27 174.291 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 34.3 t -68.15 85.95 0.26 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.005 -178.6 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -147.57 139.73 24.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.289 169.646 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -156.76 45.27 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.332 -179.041 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -74.03 -47.72 17.95 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.62 1.2 . . . . 0.0 110.916 171.553 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 22.7 t -158.43 49.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 0.759 . . . . 0.0 110.018 171.633 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.6 t -152.79 148.22 26.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 -173.434 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER 70.16 145.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.44 169.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.8 tt -92.32 79.53 5.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 171.98 99.64 0.12 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.456 1.098 . . . . 0.0 110.965 -167.49 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 73.23 4.44 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.54 1.81 . . . . 0.0 111.013 179.064 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -176.137 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 30.5 m-20 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -140.16 126.49 20.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.283 179.149 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -167.71 -52.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.282 175.344 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -157.74 149.09 21.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 108.285 -175.028 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 39.9 m-20 -66.99 94.21 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.268 170.159 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 8.7 pt -49.22 142.83 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.285 179.006 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 102.58 25.31 7.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.45 1.094 . . . . 0.0 111.036 -163.043 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 16.9 p-10 -85.66 -39.79 16.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 0.778 . . . . 0.0 109.275 -175.178 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.0 tp -108.36 -37.81 3.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 170.933 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -34.17 76.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -165.155 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.0 t -51.91 -37.66 53.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.984 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.0 tt0 -65.4 -36.53 84.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.229 -175.458 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 84.2 m -83.32 -35.54 25.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 108.277 -176.828 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -65.04 -48.59 73.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -173.452 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.0 ptm -69.52 -21.94 63.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.041 -176.155 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.1 mt-30 -81.44 -66.03 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -174.663 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -136.44 61.66 1.63 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 109.615 -160.256 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -132.24 144.32 50.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 171.466 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -72.07 -31.69 66.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 171.918 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 16.0 p -144.66 128.18 17.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.425 1.078 . . . . 0.0 108.349 171.275 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.5 mp0 -60.5 -29.27 68.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 110.289 -170.557 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -51.13 131.53 27.54 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -170.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.46 -41.33 96.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -172.733 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -81.69 -22.77 37.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 -172.663 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -75.29 -69.87 1.34 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 0.0 111.008 -165.284 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 81.4 m -106.04 47.81 0.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 -169.656 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -72.49 99.96 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -167.197 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 18.3 m -140.17 -61.48 0.52 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 110.347 170.5 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.4 tp -71.25 -33.31 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -176.506 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 10.7 tt -65.17 -22.17 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -168.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 50.4 tt0 -53.96 -42.75 69.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -172.83 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -78.96 -26.05 43.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.085 . . . . 0.0 110.288 -174.462 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 88.9 m -83.25 -29.14 28.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -176.762 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.415 ' HG3' ' HZ2' ' A' ' 34' ' ' LYS . 20.8 ttmm -81.0 -77.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.162 . . . . 0.0 109.246 -166.066 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 23.0 m -63.59 -18.5 63.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 110.422 -160.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 65.0 m -49.65 -67.02 0.3 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.925 171.707 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.1 mtm -105.07 -12.27 16.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 111.05 -165.758 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.406 ' O ' HG12 ' A' ' 38' ' ' VAL . 70.6 t -92.01 -6.95 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -172.29 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -54.5 -40.02 68.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.317 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 6.0 tmm_? -66.17 -33.96 76.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 178.227 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.1 t -99.81 17.95 19.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -170.93 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -66.06 -13.05 59.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 57.6 t30 -56.76 -30.67 63.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 176.434 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -104.43 -57.02 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.316 -178.806 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 -53.34 147.28 10.66 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 176.791 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 4.6 p90 -103.22 63.83 0.82 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.041 -179.004 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.5 tp10 -56.35 -44.5 80.16 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -178.406 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 16.5 t 58.26 -79.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.976 -167.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.09 71.83 9.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -169.499 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -85.45 162.06 19.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.367 174.907 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 89.96 -54.62 3.67 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.452 1.095 . . . . 0.0 110.969 174.643 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 62.6 p -68.55 -46.2 70.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 0.746 . . . . 0.0 109.978 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 t -97.45 -4.1 38.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.583 1.177 . . . . 0.0 110.408 -174.308 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 53.7 m -57.01 125.91 24.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 110.474 178.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.7 tt -90.5 86.07 6.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 -171.687 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 138.48 -76.33 0.35 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 171.21 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 66.74 6.05 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.527 1.803 . . . . 0.0 111.009 165.729 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 20.8 tt0 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.332 -169.165 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -102.22 11.79 37.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 173.916 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -167.41 -169.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.367 -167.462 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -39.89 138.53 0.77 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 108.297 167.134 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.55 122.39 17.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.351 -174.642 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 17.1 tt -52.26 -33.68 17.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.296 173.207 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.2 32.92 6.19 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 -175.486 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 23.3 t30 -77.13 -62.95 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 0.762 . . . . 0.0 109.306 174.434 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.4 tp -94.27 -34.12 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.105 . . . . 0.0 109.252 -171.01 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.0 p -70.13 -41.63 73.66 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.588 1.18 . . . . 0.0 110.418 -172.105 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.9 t -52.46 -41.76 63.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.069 -165.836 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -65.18 -48.33 73.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.361 -177.721 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -69.2 -32.24 71.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 108.3 -173.755 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -58.54 -36.21 73.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.289 -175.588 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 68.9 mtm -90.54 -41.0 11.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 178.893 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 64.9 tt0 -62.73 -47.86 81.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 110.321 -168.91 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -154.83 58.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.634 -170.77 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.34 83.32 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.362 174.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -76.18 64.96 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -175.384 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 19.0 t -174.8 -44.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 108.319 -166.681 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 68.35 49.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 155.477 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 -146.75 136.14 22.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 177.9 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -91.3 55.83 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -176.915 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -174.8 -51.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 178.64 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.39 155.67 34.45 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 173.003 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.0 m 55.55 50.43 14.58 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -177.673 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -81.54 64.8 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 -172.109 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.4 m -114.4 -59.33 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.401 -173.732 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 mm -89.36 -41.61 13.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.2 tt -61.41 -19.84 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 178.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -49.94 -41.52 46.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.426 1.079 . . . . 0.0 110.252 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.9 tt0 -82.53 -48.65 10.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 110.29 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 59.7 m -60.27 -36.22 77.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 -173.792 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 15.0 ttmm -68.64 -77.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 -171.593 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.9 m -61.49 -22.42 65.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 -160.357 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.2 m -48.63 -65.68 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 177.528 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.3 mmt -102.94 -10.44 19.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 -169.053 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.437 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 5.0 t -79.78 -3.93 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -177.38 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -37.92 -55.69 1.19 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.253 171.513 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 31.6 ptt-85 -86.66 -16.79 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 110.305 -173.713 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 3.0 m -95.47 7.02 47.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 108.334 -177.644 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 54.5 tt0 -51.52 -34.44 36.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 -179.369 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -51.53 -45.35 62.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.779 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 37.8 tp60 -91.6 -38.9 12.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -170.013 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.0 tm-20 -77.78 -27.88 50.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 110.276 -174.508 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 24.8 t80 53.23 58.86 4.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.163 . . . . 0.0 111.057 -162.834 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -50.06 139.79 13.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.192 157.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 17.4 t -151.95 -59.48 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.428 1.08 . . . . 0.0 110.022 179.038 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -152.0 107.77 3.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -155.77 -68.44 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.096 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -102.28 -165.06 26.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.52 1.138 . . . . 0.0 111.064 -168.589 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 88.2 p -63.67 -55.09 26.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 0.79 . . . . 0.0 110.008 -179.1 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.5 m -90.72 54.22 2.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 110.372 -164.6 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.2 t -87.7 146.87 25.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.386 -170.896 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 61.7 tp -135.0 120.06 18.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -173.598 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 73.23 80.1 0.46 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.593 1.183 . . . . 0.0 110.994 177.179 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 96.16 1.0 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.495 1.787 . . . . 0.0 111.004 176.79 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.342 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.408 ' H2 ' ' H ' ' A' ' 2' ' ' GLN . 7.5 p-10 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.408 ' H ' ' H2 ' ' A' ' 1' ' ' ASP . 3.9 tp-100 -138.88 32.69 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.346 176.604 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -170.53 -47.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.323 -174.318 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 3.3 p -155.19 168.78 25.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 108.224 178.488 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.8 m-20 -78.06 75.91 4.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 109.328 -169.242 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -68.72 -35.75 71.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -178.323 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.17 37.31 3.73 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.453 1.096 . . . . 0.0 111.012 -169.308 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.7 t-20 -77.21 -60.55 2.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 0.792 . . . . 0.0 109.272 178.877 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.4 tp -97.39 -37.15 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 -168.534 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 19.5 p -71.69 -27.04 62.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.46 -168.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.1 t -49.88 -45.09 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.045 -179.316 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -84.73 -45.68 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 -178.713 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -67.46 -27.39 66.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 108.356 -166.02 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 83.8 mt-30 -64.7 -39.74 94.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 110.266 177.341 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.9 mtt -75.52 -27.44 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.993 -176.488 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 48.2 mm-40 -70.13 -52.7 21.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.239 -173.378 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -162.82 80.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.529 -167.4 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.404 ' O ' ' CB ' ' A' ' 19' ' ' ASN . 3.7 tmtm? -164.4 -55.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -169.324 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.404 ' CB ' ' O ' ' A' ' 18' ' ' LYS . 17.3 t-20 82.11 -58.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 166.438 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 28.6 p -72.52 -19.24 61.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.421 1.076 . . . . 0.0 108.271 -177.049 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 67.9 22.02 8.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.277 167.09 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -99.96 169.45 9.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.6 1.188 . . . . 0.0 109.361 -174.345 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -138.39 33.81 2.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 167.409 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -172.61 41.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -161.916 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -173.77 -70.49 0.05 OUTLIER Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -175.445 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 65.9 m -72.16 -54.43 9.72 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.241 -1.022 . . . . 0.0 108.241 -175.743 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.8 t70 43.18 43.82 4.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 176.22 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 17.7 m -100.62 -59.29 1.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 110.372 -179.687 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.7 mm -92.22 -39.58 11.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.358 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -73.27 -7.8 10.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -175.452 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -44.79 -47.18 10.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.439 1.087 . . . . 0.0 110.264 176.582 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -90.25 -43.87 10.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 179.394 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.7 t -68.64 -20.92 64.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.278 -166.426 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.81 -69.35 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.276 179.031 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 37.8 m -62.79 -16.82 59.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.392 -167.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' SER . . . . . 0.416 ' OG ' ' N ' ' A' ' 37' ' ' MET . 82.8 p -33.15 -71.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.976 167.18 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.416 ' N ' ' OG ' ' A' ' 36' ' ' SER . 26.2 mmt -96.78 -30.11 13.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 111.038 -178.058 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.421 ' O ' HG12 ' A' ' 38' ' ' VAL . 67.4 t -81.8 -4.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -160.765 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -47.73 -41.22 22.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 169.407 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.8 tmm_? -61.67 -42.39 98.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.247 177.042 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 35.8 t -100.17 19.21 16.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 108.313 -169.741 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -60.86 -18.73 57.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.251 174.453 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 12.7 t30 -50.39 -43.57 54.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 170.522 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 43.1 tt0 -96.48 -47.93 5.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.33 -174.48 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -74.33 149.76 40.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 -176.683 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -78.54 -0.52 29.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -164.716 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -50.61 138.29 18.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -177.153 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 77.7 p -97.97 -55.83 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.969 164.583 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -157.73 -56.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 109.282 172.256 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -106.11 -53.54 2.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 165.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.89 38.91 75.66 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.1 . . . . 0.0 110.987 169.303 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.413 ' O ' ' N ' ' A' ' 54' ' ' THR . 32.3 t -56.37 -44.08 79.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 0.758 . . . . 0.0 110.015 -178.592 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 90.4 m 68.25 -77.81 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 170.916 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 52' ' ' SER . 6.5 p -81.99 -39.78 23.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 0.0 110.434 -170.136 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 9.4 mp -90.74 166.2 13.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -65.59 -174.79 5.13 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 175.258 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 74.56 4.02 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.471 1.774 . . . . 0.0 110.947 -171.466 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 3.9 pt20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 175.109 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.9 p-10 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 84.2 mt-30 -81.58 -19.71 41.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 177.291 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -164.08 172.61 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 -176.936 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 42.2 t -53.02 133.94 38.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 108.371 179.066 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.1 t0 -66.64 100.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 -163.308 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.4 tt -61.83 -36.55 74.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 174.794 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.86 28.79 13.88 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -159.621 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -79.33 -34.24 42.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 0.766 . . . . 0.0 109.341 179.641 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -106.65 -40.13 5.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 -163.357 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -69.98 -20.39 63.3 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 42.8 t -44.41 -40.48 5.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.984 171.719 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -77.77 -55.47 5.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.266 179.817 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.2 m -63.27 -35.97 82.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 108.334 -164.023 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.2 mm-40 -58.77 -40.93 85.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 110.263 -172.228 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.7 mtm -89.18 -33.94 16.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.031 -179.35 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.3 tt0 -66.46 -48.03 71.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.245 -171.094 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -158.59 75.33 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.574 -171.43 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -157.01 -63.53 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -177.491 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.6 t30 59.91 168.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 -159.108 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.2 m 78.56 -51.81 0.47 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 -178.42 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 77.92 40.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 168.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -146.17 154.65 42.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -178.058 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.58 -49.67 45.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -176.371 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 19.9 p-10 -82.28 -37.17 26.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.092 . . . . 0.0 109.266 -176.068 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.92 117.93 10.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 -177.58 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.1 m 69.16 21.47 7.2 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.352 -0.981 . . . . 0.0 108.352 174.221 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.9 t70 -51.08 114.47 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -174.318 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -154.49 -59.35 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 172.018 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -81.41 -43.33 20.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.227 -176.6 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 8.0 tt -63.38 -20.15 25.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -175.448 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -58.28 -37.72 75.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.243 177.664 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -91.32 -45.92 8.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.132 . . . . 0.0 110.335 177.762 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.4 t -59.69 -44.54 93.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 108.301 -171.753 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.3 ttmm -61.58 -65.01 0.76 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.099 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 48.2 m -58.71 -24.25 61.12 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.452 -163.645 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 47.1 m -50.24 -67.41 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 177.346 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -97.3 -14.66 21.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.171 . . . . 0.0 110.968 -169.912 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.441 ' O ' HG12 ' A' ' 38' ' ' VAL . 95.5 t -87.12 -3.21 8.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.418 1.073 . . . . 0.0 109.266 177.067 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -52.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 176.611 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.81 -10.12 57.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.339 -169.594 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 71.5 m -107.27 15.48 25.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.365 1.041 . . . . 0.0 108.34 178.427 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -63.5 -11.97 28.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.257 -175.194 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -39.27 -47.2 1.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.292 166.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 17.5 tp60 -88.38 -45.15 10.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 -172.11 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -73.3 -25.14 60.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.282 -169.443 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.8 t80 47.26 76.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -170.544 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.0 pp20? -63.65 -20.29 65.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 -176.029 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 23.2 t 66.03 -169.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.011 161.856 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -74.74 76.46 2.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -179.755 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -145.88 -61.13 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 177.602 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 62.4 42.86 99.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.505 1.128 . . . . 0.0 111.011 -177.734 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 94.2 p -52.32 -46.33 65.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.56 0.8 . . . . 0.0 110.021 -177.293 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 23.5 m -117.72 65.56 0.74 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 110.377 164.624 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 19.7 m 67.4 156.96 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.398 172.706 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 47.9 tp -71.69 -63.27 1.16 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 0.0 109.357 176.753 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 48.55 75.53 0.19 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.49 1.119 . . . . 0.0 110.941 -178.4 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -13.16 21.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.523 1.802 . . . . 0.0 110.99 -166.897 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 24.4 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.354 171.404 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 59.5 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 58.54 32.1 21.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.279 178.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -161.98 80.29 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 176.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 67.86 164.83 0.23 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 108.348 175.917 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -81.23 74.48 8.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.338 176.162 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.9 tp -43.1 116.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 169.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.31 1.51 41.11 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 165.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -69.83 -30.22 67.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 0.779 . . . . 0.0 109.31 -176.328 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.446 HD11 ' O ' ' A' ' 33' ' ' CYS . 0.0 OUTLIER -90.15 -37.08 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -173.859 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' THR . . . . . 0.431 ' O ' ' N ' ' A' ' 13' ' ' CYS . 37.3 p -68.4 -39.54 81.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.49 -170.733 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 t -46.01 -37.71 6.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.974 -172.147 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 56.8 tt0 -71.02 -41.08 71.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 10' ' ' THR . 52.1 m -75.62 -35.55 60.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 108.36 -169.634 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.7 mm100 -46.97 -73.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.334 -167.6 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.0 mtt -75.53 -11.61 60.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -162.407 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -66.98 -36.76 82.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 110.29 178.78 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -166.43 62.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.392 1.058 . . . . 0.0 109.674 -169.602 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.439 ' HZ1' ' H ' ' A' ' 28' ' ' THR . 12.8 mtpp -136.55 149.84 48.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 166.744 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.5 p-10 -95.96 -16.65 21.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.408 1.068 . . . . 0.0 109.316 170.579 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.8 p -141.02 126.15 18.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.259 167.162 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -69.5 -17.77 63.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.229 -169.715 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -61.52 117.38 5.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 176.774 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.48 -53.58 45.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.276 -169.576 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -72.64 -28.6 62.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 109.267 -174.307 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -60.35 -59.69 9.89 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 -171.695 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.415 ' O ' ' C ' ' A' ' 27' ' ' ASP . 99.5 m -89.97 -43.03 10.83 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -177.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.415 ' C ' ' O ' ' A' ' 26' ' ' CYS . 6.3 p-10 38.23 47.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.322 -178.393 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.439 ' H ' ' HZ1' ' A' ' 18' ' ' LYS . 18.7 m -90.15 -70.69 0.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.422 -174.665 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -95.5 -29.7 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -178.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -10.22 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 109.266 -175.802 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -38.5 -49.71 1.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 169.046 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -88.73 -31.33 18.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 -169.182 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.446 ' O ' HD11 ' A' ' 9' ' ' ILE . 3.0 t -69.79 -36.5 75.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.235 -179.02 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.458 ' HG3' HG21 ' A' ' 38' ' ' VAL . 31.1 ttpt -71.39 -70.64 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -168.653 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.56 -21.89 64.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.395 -161.734 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 50.6 m -41.79 -61.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 173.55 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.3 mmt -98.85 -18.5 17.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 -174.45 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.458 HG21 ' HG3' ' A' ' 34' ' ' LYS . 40.2 t -92.43 -4.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.221 -170.354 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -45.02 -49.42 11.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -177.895 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 40.4 ttm180 -66.55 -30.57 70.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.345 -176.486 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -100.4 21.88 12.49 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 108.353 -173.857 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -50.32 -30.14 11.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.243 179.062 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.7 t30 -59.75 -48.78 80.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 179.419 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 85.4 mm-40 -79.46 -35.54 40.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -165.568 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.432 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -81.0 -3.57 52.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 175.876 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.432 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.1 p90 30.45 80.43 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 0.0 110.955 -163.618 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -61.11 129.84 43.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 110.395 -174.594 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 50.7 m -166.07 53.33 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.979 -173.359 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -66.74 137.9 57.0 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.479 1.112 . . . . 0.0 109.252 -174.581 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -79.54 -32.37 42.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 1.066 . . . . 0.0 109.283 -174.138 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -68.25 -30.61 73.69 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.029 169.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 50.4 m 57.44 42.77 24.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.775 . . . . 0.0 110.035 172.094 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.419 HG23 ' O ' ' A' ' 53' ' ' THR . 1.8 t -148.33 102.4 3.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 172.139 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.4 t -156.87 179.65 9.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.401 -172.204 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 8.4 mp -76.44 71.92 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.155 . . . . 0.0 109.289 174.526 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -172.35 -162.02 23.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.438 1.086 . . . . 0.0 110.974 -171.668 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -13.21 21.54 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.018 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.162 . . . . 0.0 110.316 178.789 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 51.4 p30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.47 -18.25 62.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.559 1.162 . . . . 0.0 110.292 -177.632 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -96.53 -49.25 5.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 175.922 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -158.82 -81.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 108.314 171.811 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.69 110.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.383 -170.918 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 27.7 pt -69.68 -25.66 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 175.052 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.18 40.31 2.46 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.933 -168.067 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -94.34 -35.21 12.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.413 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.7 tp -102.96 -41.53 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 -175.663 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.1 p -71.21 -20.01 62.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.401 -172.348 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.3 t -50.44 -38.89 45.88 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.577 1.173 . . . . 0.0 109.978 169.853 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.3 tt0 -80.5 -52.43 7.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.255 177.07 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 34.5 m -60.57 -41.59 94.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 108.217 -165.174 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -60.17 -44.7 94.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.33 -172.559 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 26.5 mmt -78.32 -33.8 49.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 -179.049 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 7.9 tp-100 -71.54 -51.29 24.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.292 -169.892 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -152.46 63.17 0.81 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 -168.612 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.44 ' HZ1' ' H ' ' A' ' 29' ' ' ILE . 0.2 OUTLIER -162.32 -63.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 -177.374 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.1 m120 57.7 177.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.351 -159.189 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 81.58 -44.93 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.107 . . . . 0.0 108.249 175.089 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.2 tt0 66.46 52.22 1.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.265 162.722 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.0 m-20 -140.52 116.13 10.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -176.163 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -86.83 62.75 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.594 1.184 . . . . 0.0 109.236 178.94 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -176.38 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.286 -178.08 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -80.19 -55.33 3.53 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.578 1.174 . . . . 0.0 111.0 -171.326 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.2 m -91.3 60.09 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -171.05 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.4 p-10 -83.11 100.72 10.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 109.355 -173.719 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -152.39 -66.22 0.17 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 110.362 168.165 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.44 ' H ' ' HZ1' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -82.87 -36.57 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.583 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 12.4 tt -69.8 -20.03 23.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 -174.648 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -55.44 -49.23 72.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -86.22 -40.62 15.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -176.798 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.5 t -63.36 -30.98 72.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -175.804 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -76.18 -60.84 2.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 176.267 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.0 m -52.94 -33.3 50.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.379 -171.063 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 13.9 m -41.97 -64.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.102 -177.313 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 26.3 mmt -96.42 -29.92 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -173.083 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.409 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.5 t -80.62 -6.96 10.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.61 1.194 . . . . 0.0 109.335 -169.307 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -38.84 -48.95 1.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 110.35 167.018 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.5 ppt_? -84.42 -10.52 57.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -169.875 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 39.4 m -111.74 18.59 18.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 108.339 175.707 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -59.81 -21.74 61.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -175.69 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -45.15 -39.1 5.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.298 176.497 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -87.82 -52.28 5.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.279 179.673 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 11.0 tt0 -58.42 129.92 44.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.251 -172.629 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 62.7 t80 -71.67 67.05 0.54 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 110.975 164.734 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.9 tt0 -77.2 71.61 3.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -174.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.8 p 56.19 30.42 16.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 110.009 -174.253 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.78 52.24 2.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -168.307 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -82.79 -37.59 24.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 0.0 109.323 -166.018 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -62.73 -36.55 93.47 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.407 1.067 . . . . 0.0 110.94 -179.834 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.0 p -72.22 -37.7 69.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 0.796 . . . . 0.0 110.045 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 29.2 m -66.61 116.33 7.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -175.831 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 10.5 m 56.23 47.23 19.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.417 -175.72 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.9 tt -64.29 -39.5 94.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 172.297 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -177.36 -175.02 44.26 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.541 1.151 . . . . 0.0 110.975 179.862 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.93 160.66 40.07 Favored 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.576 1.83 . . . . 0.0 110.974 178.181 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 49.0 tp60 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.59 1.181 . . . . 0.0 110.287 -179.073 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.0 pt20 -164.54 160.69 20.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.566 1.166 . . . . 0.0 110.322 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.7 p-10 -172.28 -43.39 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.346 -178.299 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 p -118.33 -58.72 1.96 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 108.369 178.259 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 6' ' ' ILE . 4.0 m-20 -157.12 -65.25 0.1 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.3 -174.594 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 5' ' ' ASP . 9.7 tt 30.74 56.63 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -163.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 168.64 42.14 0.03 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.474 1.108 . . . . 0.0 110.998 168.279 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -98.49 -54.63 2.98 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.482 0.754 . . . . 0.0 109.25 -173.635 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.402 HD12 ' HA ' ' A' ' 9' ' ' ILE . 8.4 tp -102.05 -31.92 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.071 . . . . 0.0 109.274 -170.114 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 9.9 p -65.95 -39.56 90.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.377 -173.689 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 46.0 t -52.19 -37.09 53.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 0.0 109.996 -173.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.0 tt0 -71.67 -27.9 63.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 -174.009 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 72.6 m -92.26 -33.89 14.47 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.457 1.098 . . . . 0.0 108.301 -175.47 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.2 mm-40 -55.75 -52.42 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -164.195 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 90.5 mtp -74.98 -30.34 61.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.591 1.182 . . . . 0.0 111.007 -175.192 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 2.7 mp0 -82.66 -41.75 19.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.324 -161.883 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -153.57 56.19 0.75 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 109.691 -176.763 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.66 100.0 2.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 177.136 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -58.18 139.23 55.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 84.23 -35.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 108.267 164.759 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 82.73 55.51 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 149.647 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 43.3 p-10 -148.76 157.66 43.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -176.69 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -92.73 -22.67 19.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -176.1 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 5.5 p-10 -84.31 -14.93 48.33 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.101 . . . . 0.0 109.362 -169.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -151.06 -179.04 26.45 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -173.139 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 60.0 m 58.08 24.87 11.7 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 175.589 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.2 p-10 -85.41 70.55 10.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 -160.827 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.5 m -96.23 -56.63 2.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.444 174.59 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.4 mm -86.3 -33.34 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -172.629 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 1.1 tp -68.68 -14.02 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -174.901 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -47.58 -45.95 27.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 177.016 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -83.17 -45.84 13.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.222 -179.757 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.04 -30.45 70.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 108.333 -166.812 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 38.2 ttmt -73.22 -75.7 0.14 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.439 1.087 . . . . 0.0 109.251 -173.114 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 36' ' ' SER . 22.1 m -59.92 -23.24 63.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 110.377 -160.516 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 35' ' ' THR . 93.7 p -36.63 -72.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.031 174.735 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 38.1 mtt -107.24 -3.59 19.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 -171.459 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.438 ' O ' HG12 ' A' ' 38' ' ' VAL . 53.9 t -87.54 -4.55 9.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 177.698 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -44.47 -46.79 9.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 172.285 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.93 -17.79 60.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -173.616 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 98.1 m -113.47 18.58 17.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 108.332 -178.327 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 18.1 pt20 -55.28 -31.43 61.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -174.284 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.8 t30 -63.51 -42.72 98.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.715 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 36.9 tp60 -78.75 -42.2 28.7 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.5 1.125 . . . . 0.0 110.219 -170.152 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.512 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 3.3 tt0 -94.1 23.87 4.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.419 1.074 . . . . 0.0 110.321 -179.35 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.512 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 11.1 p90 37.61 45.97 0.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.952 173.276 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.3 tp10 -76.86 -42.45 39.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 176.919 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 45.0 t 57.12 45.22 21.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.026 170.784 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -92.69 151.46 20.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 173.017 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -87.66 59.57 5.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -170.332 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 54.09 38.6 61.36 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 175.085 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 65.9 p -86.27 50.74 2.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 0.749 . . . . 0.0 110.03 -173.918 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 7.0 m -63.68 99.91 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.467 -162.389 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.2 m -132.12 157.7 43.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.581 1.176 . . . . 0.0 110.42 176.502 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -128.98 100.92 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.435 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 144.04 -71.51 0.38 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 173.694 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 143.05 28.62 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.54 1.81 . . . . 0.0 110.978 141.159 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 -128.185 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 47.2 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 25.5 tt0 -162.33 136.61 6.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.265 -178.469 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -166.08 -43.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.137 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' CYS . . . . . 0.417 ' SG ' ' N ' ' A' ' 5' ' ' ASP . 0.6 OUTLIER -119.45 -45.97 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 108.34 155.0 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.437 ' O ' ' C ' ' A' ' 6' ' ' ILE . 5.7 t0 -174.33 -49.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 175.406 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.437 ' C ' ' O ' ' A' ' 5' ' ' ASP . 3.3 tt 37.62 47.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.492 1.12 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 179.91 37.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 111.031 169.233 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -101.09 -56.43 2.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 0.713 . . . . 0.0 109.279 -170.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.1 tp -95.88 -30.98 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.246 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 15.6 p -72.45 -34.27 67.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 -174.641 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -52.94 -41.51 64.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.059 -171.601 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.7 tt0 -67.37 -51.02 57.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.225 -175.724 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 86.8 m -69.81 -36.7 75.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.284 -170.743 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 67.9 mt-30 -58.95 -40.48 84.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -176.293 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.3 mtt -81.05 -42.53 20.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 178.662 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 8.3 tp-100 -66.31 -50.73 62.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.167 . . . . 0.0 110.265 -167.005 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.77 74.93 1.24 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 109.594 -170.793 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.63 ' HZ3' ' H ' ' A' ' 29' ' ' ILE . 0.8 OUTLIER -162.04 -55.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 -178.048 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 12.7 m120 61.47 24.09 14.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.252 176.351 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -162.16 102.04 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.265 165.344 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 tm-20 -66.79 -31.2 71.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 -161.605 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -54.92 115.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -170.698 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.3 75.83 3.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.162 . . . . 0.0 109.296 -177.573 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -176.08 -58.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.123 . . . . 0.0 109.309 173.832 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.12 -39.03 95.97 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.429 1.08 . . . . 0.0 110.979 -164.501 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.3 m -101.8 3.66 39.63 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -170.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 32.3 t0 -53.83 108.18 0.33 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -158.517 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -151.84 -57.15 0.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 110.332 171.868 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.63 ' H ' ' HZ3' ' A' ' 18' ' ' LYS . 3.5 mm -76.09 -32.81 23.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.428 1.08 . . . . 0.0 109.314 179.091 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.2 tt -77.76 -7.8 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -176.928 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -54.99 -55.35 31.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -176.716 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -81.84 -38.41 25.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.589 1.181 . . . . 0.0 110.288 -176.469 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.0 t -59.26 -34.31 72.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.361 -178.902 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -70.8 -70.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 174.255 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 87.3 m -50.87 -37.36 42.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.436 -164.307 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 21.0 m -42.96 -63.56 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 -173.575 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.1 mtm -100.87 -22.0 14.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -171.533 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.474 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.3 t -84.91 -2.08 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.293 -172.688 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -43.83 -38.08 3.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 164.314 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 4.6 tmm_? -73.83 -45.97 48.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 178.852 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -95.51 11.5 32.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 108.384 -165.619 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -54.08 -21.02 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 171.618 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -43.1 -42.53 4.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.553 1.158 . . . . 0.0 109.369 173.922 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -106.42 -52.99 2.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 -176.506 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -59.84 147.03 39.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 -176.666 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -77.54 7.95 4.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 110.99 -176.77 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 20.0 tp10 -28.34 115.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 162.334 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 60.7 p -158.85 44.29 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.994 177.087 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -73.33 -45.94 52.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -175.081 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -95.38 -2.24 49.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.248 -175.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 65.62 15.48 61.91 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.524 1.14 . . . . 0.0 111.066 178.686 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.3 m -140.66 -49.15 0.44 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 0.738 . . . . 0.0 110.035 -170.668 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' LEU . 30.7 p 45.16 47.74 9.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 110.439 170.847 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 98.3 m 64.38 -75.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.4 1.063 . . . . 0.0 110.394 179.399 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' THR . 14.0 tp -127.66 55.71 1.61 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -176.677 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -160.77 82.19 0.14 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.411 1.07 . . . . 0.0 111.091 174.822 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 125.23 9.21 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.545 1.813 . . . . 0.0 111.015 -179.014 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 46.4 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.254 -177.119 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.447 ' N ' HE21 ' A' ' 44' ' ' GLN . 18.9 m-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 47.7 mt-30 -79.34 -25.74 42.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.345 167.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.88 136.31 8.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 170.372 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 64.32 172.35 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 108.298 -171.872 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.9 m-20 -113.14 99.03 7.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 171.432 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -58.82 146.91 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 172.506 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.45 -2.75 59.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.092 . . . . 0.0 110.932 178.73 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 28.1 t-20 -74.3 -42.02 60.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.334 -176.412 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -100.79 -39.79 7.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.421 1.076 . . . . 0.0 109.372 -173.926 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -69.09 -41.04 78.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 110.425 -168.544 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -50.4 -46.99 56.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 110.021 -175.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -64.79 -47.76 76.93 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 110.294 -175.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 19.5 m -71.04 -28.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 108.311 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -77.66 -35.99 51.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.315 -177.741 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 11.4 mmt -69.42 -43.06 74.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 111.028 175.755 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 41.4 mm-40 -61.7 -53.69 52.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 110.29 -167.768 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.76 79.43 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.559 -167.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.48 95.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 -169.413 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -66.72 -37.75 85.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -167.825 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 27.6 m -74.79 -34.43 62.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 -176.056 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 67.29 38.45 3.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 169.144 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -137.79 159.28 42.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 -179.254 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -86.74 172.39 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 158.84 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 23' ' ' ALA . 2.8 p-10 36.95 44.59 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.313 -175.164 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.31 114.58 0.54 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -177.506 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 37.4 m 58.25 47.18 14.56 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -173.89 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 82.6 m-20 -72.97 83.14 1.23 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.264 -176.569 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 21.7 m -123.87 -58.71 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 176.263 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.4 mm -89.03 -44.69 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.34 -174.219 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ILE . . . . . 0.431 ' O ' ' N ' ' A' ' 34' ' ' LYS . 2.1 tt -53.78 -32.8 22.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.397 171.569 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -54.53 -47.5 73.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.357 -165.058 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -76.88 -32.94 57.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 110.276 -178.793 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 t -67.51 -29.94 69.48 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.093 . . . . 0.0 108.274 179.482 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 30' ' ' ILE . 24.0 ttpp -70.59 -73.48 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -164.505 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.8 m -56.96 -27.31 61.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.388 -166.89 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.0 m -42.38 -59.54 1.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.984 178.72 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.7 mmt -99.59 -26.04 14.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 -175.602 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 12.7 t -75.87 -7.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.248 -170.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 2.6 tp10 -53.23 -31.25 42.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.333 168.551 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 41.9 ttm180 -78.75 -33.7 46.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.293 176.715 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 70.8 m -95.3 21.09 8.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.561 1.163 . . . . 0.0 108.295 -177.863 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 32.4 tt0 -54.23 -36.74 63.86 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -171.671 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 67.3 t30 -73.27 -35.48 66.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.306 -176.352 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.447 HE21 ' N ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -84.67 -60.72 1.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.577 1.173 . . . . 0.0 110.263 -171.611 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -62.7 172.21 1.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.349 168.775 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 p90 -94.48 8.1 43.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 111.056 -165.792 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -52.42 -48.9 65.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -177.812 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 35.7 t -163.08 67.02 0.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.564 1.165 . . . . 0.0 109.927 169.553 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -61.81 -45.0 95.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -173.13 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -73.3 -23.39 60.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 109.227 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -73.75 -42.81 37.71 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.422 1.077 . . . . 0.0 110.986 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.3 m -85.77 -25.91 26.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 0.794 . . . . 0.0 110.023 -173.722 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 2.9 m -54.49 127.79 29.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.406 1.066 . . . . 0.0 110.366 179.242 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 47.6 p 39.14 47.49 1.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.376 -175.336 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 58.1 tp -86.69 -38.49 16.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 164.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.81 -67.19 0.23 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.465 1.103 . . . . 0.0 110.964 -178.337 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.465 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.6 Cg_endo -74.92 -48.75 0.17 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.53 1.805 . . . . 0.0 111.048 174.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.465 ' C ' ' O ' ' A' ' 57' ' ' PRO . 21.4 pt20 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.426 1.079 . . . . 0.0 110.345 -179.004 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 54.4 79.55 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -178.103 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -151.9 174.06 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -154.802 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.7 146.42 21.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 108.321 178.252 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.6 m-20 -120.2 41.91 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 -159.709 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 30.5 pt 38.96 -158.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 -168.925 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 87.18 -0.63 85.96 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 157.576 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -90.45 -55.83 3.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 0.791 . . . . 0.0 109.315 -161.345 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.453 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.6 tp -79.36 -30.7 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.338 177.918 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 71.3 p -69.94 -22.81 63.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.336 -165.35 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.3 t -47.92 -37.54 14.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 173.392 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -76.97 -42.46 38.91 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.276 -178.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 10.1 m -75.44 -34.48 60.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 108.284 -168.13 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -74.84 -35.71 62.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.291 -163.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.6 ptt? -86.36 -23.24 26.25 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -174.466 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 -82.04 -63.12 1.45 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -167.323 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.27 41.9 2.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.425 1.078 . . . . 0.0 109.577 -162.795 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -156.96 82.48 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -162.273 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.4 t-20 -55.01 160.98 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.219 170.343 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.0 m 80.74 -48.82 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 108.266 177.531 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 77.03 39.64 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.327 163.027 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -142.44 152.85 43.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.366 -173.733 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -80.06 -28.79 39.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.225 169.927 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -104.93 37.3 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -168.083 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -147.27 -104.35 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 0.0 111.031 -178.8 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.439 ' O ' ' C ' ' A' ' 27' ' ' ASP . 67.2 m -77.64 -39.66 44.44 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.231 -1.025 . . . . 0.0 108.231 -165.324 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.439 ' C ' ' O ' ' A' ' 26' ' ' CYS . 25.4 t70 42.64 77.69 0.06 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.371 152.046 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 12.9 m -130.62 -62.66 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.363 177.283 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 tp -77.1 -24.54 15.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.383 179.356 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.4 tt -69.66 -15.8 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 0.0 109.299 -174.103 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -52.51 -62.72 1.46 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 0.0 110.378 -175.731 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.3 pm0 -90.91 -20.37 22.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 -173.622 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.4 t -69.03 -30.71 69.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 108.313 175.807 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.1 ttmm -80.92 -64.16 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.568 1.167 . . . . 0.0 109.302 174.037 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 42.5 m -56.5 -31.32 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 110.403 -162.458 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.9 m -47.16 -67.31 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.978 -177.144 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 13.1 mtm -98.77 -6.4 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -169.747 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.472 ' O ' HG12 ' A' ' 38' ' ' VAL . 97.7 t -97.43 0.33 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.298 179.2 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -54.18 -46.37 72.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.309 -178.066 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.4 ppt_? -63.98 -20.68 66.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -178.818 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 43.9 t -109.85 20.43 18.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.16 . . . . 0.0 108.284 -174.602 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -54.7 -25.93 30.53 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.454 1.096 . . . . 0.0 110.292 178.254 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.7 t-20 -39.06 -48.35 1.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 173.761 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 39.0 tp60 -90.11 -44.91 9.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 110.338 -172.067 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.61 -26.55 63.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -167.599 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 t80 47.79 68.93 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 111.068 -178.481 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 31.6 tp10 -75.36 67.87 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 -178.413 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.6 t 52.87 35.29 18.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.017 -174.698 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -164.87 157.28 16.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 -173.696 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -80.47 -39.16 28.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.245 -168.368 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -170.16 164.03 37.37 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 39.8 t -69.58 132.7 46.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 0.736 . . . . 0.0 109.988 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER 64.63 159.09 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.083 . . . . 0.0 110.389 -173.669 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 3.4 p -62.05 -57.97 9.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.388 1.055 . . . . 0.0 110.428 -172.172 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.87 70.0 7.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 172.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -87.21 -171.75 47.62 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.559 1.162 . . . . 0.0 111.068 -177.216 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.481 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.4 Cg_endo -74.99 -50.34 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.539 1.81 . . . . 0.0 111.055 172.395 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.481 ' C ' ' O ' ' A' ' 57' ' ' PRO . 5.7 pm0 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.265 -165.554 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -78.33 127.01 31.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.298 176.136 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -172.59 -49.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.315 174.235 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.78 141.88 7.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 108.342 -170.626 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 29.9 t0 -93.72 34.09 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -151.097 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.0 tt 41.75 33.61 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 109.324 178.77 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 31.23 0.52 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.538 1.149 . . . . 0.0 111.036 -170.169 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 19.3 p-10 -96.58 -40.38 9.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.272 -178.24 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.425 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.2 tp -108.76 -40.24 4.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 173.284 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -65.43 -39.97 92.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.426 -165.749 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.1 t -52.22 -36.37 52.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.981 -170.552 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -68.94 -43.69 74.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.261 -178.268 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 95.7 m -81.93 -22.81 36.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 108.305 -170.912 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 34.8 mm-40 -63.74 -33.28 75.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.274 -178.564 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.7 mtt -90.55 -6.83 54.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -177.498 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -86.85 -49.23 7.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 -169.802 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -155.05 36.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.579 -166.386 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -138.36 97.81 3.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.307 -164.41 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.428 ' O ' ' CB ' ' A' ' 20' ' ' CYS . 66.5 m-80 -58.36 150.16 22.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.582 1.177 . . . . 0.0 109.257 164.113 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.428 ' CB ' ' O ' ' A' ' 19' ' ' ASN . 0.4 OUTLIER 84.6 -39.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 108.357 174.937 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 65.26 45.38 2.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.347 165.697 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -163.42 165.91 23.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.281 -172.765 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -118.72 93.07 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.285 177.396 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 40.7 m-80 -140.79 -54.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.873 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -158.4 48.89 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 110.972 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 m -116.38 5.96 13.59 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 170.068 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -59.52 119.49 7.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -161.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -153.44 -66.57 0.15 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.492 1.12 . . . . 0.0 110.375 167.285 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.9 tp -88.15 -22.39 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -174.722 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ILE . . . . . 0.413 ' O ' ' N ' ' A' ' 34' ' ' LYS . 4.2 tp -66.49 -24.48 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.423 1.077 . . . . 0.0 109.258 176.7 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -55.47 -36.32 66.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 -166.152 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 87.7 tt0 -75.13 -43.12 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -178.542 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 34.9 m -62.82 -32.75 74.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 108.312 175.843 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 30' ' ' ILE . 13.7 ttmm -78.36 -76.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.241 -159.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.4 m -55.93 -31.13 62.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.375 -164.645 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.8 m -43.75 -60.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.023 -177.196 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -98.12 -27.87 14.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 111.038 -175.438 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.444 ' O ' HG12 ' A' ' 38' ' ' VAL . 39.4 t -75.11 -3.03 4.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -173.948 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -39.78 -49.12 2.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 159.04 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.81 -17.25 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.118 . . . . 0.0 110.284 -170.732 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 18.7 m -96.06 5.65 50.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.296 176.432 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -52.34 -34.39 47.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 110.3 -176.015 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -64.51 -27.54 69.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -171.04 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.0 tt0 -89.36 -45.35 9.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.411 1.069 . . . . 0.0 110.29 172.726 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.99 179.17 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.376 -177.421 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 20.9 p90 -112.54 37.74 2.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 173.739 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -61.85 -29.51 70.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.273 -167.863 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 18.7 m 57.18 52.98 8.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.021 175.54 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -147.82 145.55 28.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.415 1.072 . . . . 0.0 109.323 178.917 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.28 160.44 17.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.253 177.914 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 130.12 -22.67 4.75 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 -177.317 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.9 m -58.6 107.51 0.52 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.787 . . . . 0.0 109.998 179.064 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 30.4 m -132.91 152.98 51.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.476 -177.5 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 33.9 m 56.42 73.28 0.45 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.357 176.603 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 37.2 tp -142.73 144.66 32.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.358 -173.74 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -133.69 -173.41 13.21 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.448 1.093 . . . . 0.0 110.956 171.198 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.485 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.4 Cg_endo -74.96 -35.7 3.02 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.604 1.844 . . . . 0.0 111.025 174.637 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.485 ' C ' ' O ' ' A' ' 57' ' ' PRO . 4.9 pm0 . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 -161.445 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 p-10 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.349 -0.611 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -141.81 51.21 1.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.393 1.058 . . . . 0.0 110.34 169.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -166.67 -51.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -178.331 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.77 -75.32 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 108.288 -171.473 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 175.6 -42.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -158.639 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.1 tt 38.25 83.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.294 -175.882 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 153.38 -30.1 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.496 1.122 . . . . 0.0 110.954 -176.793 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.4 p-10 -64.72 -31.87 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.353 -166.143 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.695 HD11 ' O ' ' A' ' 33' ' ' CYS . 0.0 OUTLIER -92.37 -37.81 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -172.226 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' CYS . 7.4 p -71.21 -34.71 71.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -173.181 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.3 t -44.83 -45.9 10.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.006 -169.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 55.9 tt0 -69.5 -36.23 76.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.289 -177.042 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' O ' ' A' ' 10' ' ' THR . 12.4 m -74.47 -30.59 61.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.258 -173.079 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -63.85 -38.64 91.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.319 -176.737 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 74.3 mtm -82.57 -15.42 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -175.833 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.5 tp60 -75.85 -48.23 22.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.267 -167.414 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -165.2 36.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.653 -166.428 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.21 91.39 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -166.548 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -65.79 -33.48 75.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -173.086 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.5 m -72.97 -36.8 67.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 108.298 -178.17 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 64.54 42.88 4.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.371 174.154 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -147.53 165.23 30.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 173.52 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -93.59 178.64 5.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.332 159.225 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 64.42 21.84 12.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 173.67 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -174.29 159.06 27.99 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.525 1.14 . . . . 0.0 111.024 176.913 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.1 m 49.6 38.5 15.05 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -177.352 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -80.72 70.83 7.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 -161.547 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.0 m -116.91 -61.77 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.481 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 tp -90.19 -29.62 4.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -170.493 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.8 tt -66.65 -27.43 40.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 171.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 32.4 tt0 -54.08 -45.08 71.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.265 -163.793 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -76.67 -33.69 58.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.127 . . . . 0.0 110.295 -179.205 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.695 ' O ' HD11 ' A' ' 9' ' ' ILE . 1.8 t -67.45 -30.43 70.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 108.218 178.849 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' ILE . 31.5 ttpt -76.87 -67.11 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -164.515 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 7.9 m -60.38 -19.72 56.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.408 -166.372 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' SER . . . . . 0.43 ' OG ' ' N ' ' A' ' 37' ' ' MET . 71.7 p -37.51 -71.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.06 174.531 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.43 ' N ' ' OG ' ' A' ' 36' ' ' SER . 31.8 mmt -92.51 -23.22 19.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.021 -177.135 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.8 t -79.58 -6.87 9.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.28 -166.254 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -55.34 -36.38 66.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 110.332 175.294 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.59 -12.69 41.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.184 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.5 m -102.38 18.87 19.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.18 . . . . 0.0 108.304 174.49 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 9.8 tt0 -54.04 -33.83 58.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.31 -172.291 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -58.02 -50.62 72.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 177.188 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 26.1 mm-40 -77.62 -46.8 20.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.446 1.091 . . . . 0.0 110.34 -163.097 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.461 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 2.4 tt0 -89.17 13.89 12.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.3 -178.437 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.461 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 3.3 p90 32.84 54.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -175.24 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -65.05 -23.49 67.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 -177.613 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.9 t -66.92 -25.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.946 -179.502 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -90.91 -52.47 4.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.1 . . . . 0.0 109.279 172.416 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.91 77.92 10.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -175.436 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 101.02 24.58 8.94 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.533 1.146 . . . . 0.0 110.99 174.625 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 59.6 p 63.14 161.44 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.403 0.707 . . . . 0.0 109.978 167.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -59.09 -51.64 69.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 -174.362 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 38.9 m 67.41 162.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.505 1.128 . . . . 0.0 110.406 167.431 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.6 mt -126.61 90.15 3.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.569 1.168 . . . . 0.0 109.311 168.015 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -80.01 -72.52 1.2 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.569 1.168 . . . . 0.0 111.01 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 82.99 1.89 Allowed 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.492 1.785 . . . . 0.0 111.002 -166.343 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.328 166.123 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.6 tt0 57.1 82.41 0.12 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.297 -178.454 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 10.2 t30 -153.38 -52.63 0.1 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 109.274 -179.397 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -131.8 151.41 51.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 174.305 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -78.75 107.16 11.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 176.789 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -55.57 -35.49 38.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 109.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -85.08 53.64 4.82 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.527 1.142 . . . . 0.0 111.053 -170.338 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.2 t30 -94.02 -42.62 8.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 0.737 . . . . 0.0 109.338 173.017 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 -40.17 4.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.272 -172.27 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 17.6 p -70.7 -22.58 62.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.513 1.133 . . . . 0.0 110.373 -174.477 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 32.4 t -47.09 -40.59 15.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.061 173.63 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.0 tt0 -80.82 -52.31 7.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.331 -178.133 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.1 m -64.89 -34.69 79.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 108.326 -167.324 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 17.6 mm-40 -58.51 -36.95 74.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.259 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 84.4 mtp -86.03 -39.04 17.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.976 -177.004 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 19.2 mm100 -66.07 -48.56 70.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.836 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.49 67.86 0.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 109.602 -170.606 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -164.49 -53.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 -178.563 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 85.07 -55.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 158.443 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 15.2 p -69.64 -21.96 63.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 -179.351 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 67.69 45.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 110.274 170.43 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -144.99 130.72 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.579 1.174 . . . . 0.0 109.344 -179.153 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.51 -53.54 22.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -170.938 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -87.33 -28.43 22.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -171.291 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.36 -44.92 92.64 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.432 1.083 . . . . 0.0 111.036 -164.112 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 12.8 m -119.17 22.01 12.03 Favored 'General case' 0 C--N 1.327 -0.41 0 N-CA-C 108.234 -1.024 . . . . 0.0 108.234 -172.519 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -51.97 112.44 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 -162.149 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 6.4 m -150.44 -58.2 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.368 174.872 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 mm -83.17 -38.34 14.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -67.47 -13.9 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -173.381 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -50.38 -43.57 54.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.375 170.866 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 39.9 tt0 -81.33 -47.54 13.16 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.109 . . . . 0.0 110.374 -176.81 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -67.26 -40.43 86.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 108.312 -169.919 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 22.0 ttmm -65.72 -69.45 0.3 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.252 -170.855 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.3 m -53.34 -31.99 47.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -163.398 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 40.9 m -48.19 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.98 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 18.5 mmt -102.57 -8.91 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -164.8 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.435 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.1 t -90.96 -4.73 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -178.069 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -53.07 -35.38 59.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 179.036 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.8 tmm_? -62.09 -40.42 95.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -97.9 22.62 9.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.068 . . . . 0.0 108.258 -172.618 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -55.33 -31.27 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -177.258 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -53.52 -35.44 60.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.588 1.18 . . . . 0.0 109.316 -179.894 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 mp0 -86.04 -48.33 8.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.283 177.71 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.35 153.63 37.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.272 -165.578 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . 1.5 p90 -87.63 38.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 111.012 -169.532 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.7 tp10 -49.05 121.41 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.249 -153.016 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 88.2 p -154.29 -54.95 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.029 169.901 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -68.97 78.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 166.238 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -85.72 -21.1 28.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -178.881 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 167.56 -46.49 0.24 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -173.274 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 45.9 t -102.46 48.55 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 0.735 . . . . 0.0 110.038 178.777 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 76.4 p 44.7 -101.6 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.506 1.129 . . . . 0.0 110.393 173.554 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 12.1 p 33.92 56.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.404 -160.335 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 tt -94.58 -54.51 3.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.334 174.839 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 157.52 -70.58 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.478 1.111 . . . . 0.0 111.06 179.672 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.28 13.96 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.5 1.789 . . . . 0.0 110.943 178.49 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 110.282 179.788 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.6 p-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 56.09 77.75 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -173.237 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -162.53 121.5 2.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 -170.745 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.0 p 47.18 -157.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.147 . . . . 0.0 108.296 176.385 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' ILE . 3.9 m-20 -94.07 -39.01 10.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -176.193 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' ASP . 5.5 tp 38.82 82.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.324 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.94 -26.6 1.61 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.452 1.095 . . . . 0.0 110.987 -179.722 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -60.22 -59.95 4.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 0.0 109.3 -164.462 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.415 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.8 tp -69.93 -33.42 55.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -170.264 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' THR . . . . . 0.466 ' HA ' HD11 ' A' ' 30' ' ' ILE . 1.2 p -69.08 -45.93 69.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 110.41 -174.556 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.4 t -53.1 -42.06 65.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.031 -167.488 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.3 tt0 -62.66 -51.32 67.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -175.63 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.3 m -68.62 -37.42 79.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.297 -175.222 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.529 ' HG3' HD13 ' A' ' 30' ' ' ILE . 2.5 mt-30 -61.56 -45.96 91.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 -176.266 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.3 mtt -68.56 -42.95 77.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 111.031 176.253 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 65.0 tt0 -64.64 -53.97 39.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -168.046 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.22 71.62 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.593 -169.7 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.71 92.79 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.083 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.7 p30 -60.51 128.97 39.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 164.33 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 63.49 127.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.307 -158.409 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.7 mt-10 -97.15 8.96 43.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -178.701 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -68.57 128.96 38.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.127 . . . . 0.0 109.208 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.38 -49.98 61.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -177.856 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -90.34 -15.28 31.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -169.352 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -74.53 -71.08 1.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -170.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.4 ' O ' ' C ' ' A' ' 27' ' ' ASP . 93.9 m -79.33 -41.79 27.15 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 -175.356 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' CYS . 65.4 t0 44.95 61.44 2.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.339 164.79 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 7.9 m -132.1 -67.04 0.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.406 179.661 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -83.85 -34.92 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -177.437 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ILE . . . . . 0.529 HD13 ' HG3' ' A' ' 14' ' ' GLN . 9.0 tp -64.03 -26.23 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.729 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -52.29 -46.52 65.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.305 -160.934 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 14.2 tp10 -82.17 -36.65 27.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 110.395 -178.124 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 7.7 t -60.75 -27.09 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 108.284 178.3 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 20.2 ttpp -80.12 -72.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -171.809 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 4.8 m -59.21 -22.54 61.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.434 1.084 . . . . 0.0 110.462 -165.921 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 87.8 p -37.03 -66.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 174.237 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -99.25 -25.27 14.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.403 1.064 . . . . 0.0 110.965 -176.523 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.443 ' O ' HG12 ' A' ' 38' ' ' VAL . 53.5 t -82.48 -4.59 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 -167.103 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 26.9 tp10 -58.42 -34.3 70.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 110.218 167.783 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 43.3 ttm180 -69.49 -35.91 76.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.0 m -96.73 15.49 21.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 108.331 -175.35 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.4 tt0 -55.01 -26.26 35.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.294 -178.26 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -44.66 -56.14 4.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 173.687 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -91.1 -44.74 9.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -169.033 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 16.0 tp10 -56.95 -32.6 66.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.332 178.701 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.7 t80 65.48 26.38 11.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.666 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -62.61 137.32 58.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 178.629 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 23.4 p 56.69 30.73 18.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 176.04 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -145.79 27.49 1.2 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 109.224 174.34 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -79.63 -33.8 41.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -170.317 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -135.11 33.91 2.39 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.476 1.11 . . . . 0.0 111.003 178.132 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.9 m -164.54 145.79 8.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 0.744 . . . . 0.0 109.989 176.843 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.0 m 52.1 49.3 20.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.42 179.032 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 12.8 p -80.45 63.59 4.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 110.478 -174.612 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.7 tp -166.67 -51.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -173.291 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.55 -64.66 3.51 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.537 1.148 . . . . 0.0 111.075 -174.053 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -43.04 0.42 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.477 1.777 . . . . 0.0 110.986 -171.437 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.253 172.996 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -152.78 -46.4 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.287 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 7.6 p30 -141.8 162.98 34.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.354 177.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 9.1 t 63.46 -91.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 108.264 169.335 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.525 ' C ' HG23 ' A' ' 6' ' ' ILE . 0.2 OUTLIER 174.68 -45.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.264 -175.047 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.525 HG23 ' C ' ' A' ' 5' ' ' ASP . 0.0 OUTLIER 59.52 17.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.279 173.213 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -153.02 26.71 0.81 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.5 1.125 . . . . 0.0 111.021 -178.657 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -91.68 -39.41 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 0.765 . . . . 0.0 109.297 -167.918 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.2 tp -109.49 -43.53 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 172.55 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 14.6 p -59.99 -46.54 89.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.15 . . . . 0.0 110.455 -167.236 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.4 t -51.84 -45.51 64.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.994 -179.692 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.4 tt0 -68.99 -50.85 45.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.314 -173.251 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -71.21 -28.75 64.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 108.278 -172.893 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -68.28 -50.64 52.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 15.7 mmt -60.3 -36.47 77.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.99 178.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 12.9 mm100 -63.45 -51.64 64.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 110.237 178.243 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.89 115.53 3.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -177.635 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -173.43 -52.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 170.074 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.1 m120 53.49 49.93 18.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 109.321 -167.362 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 47.2 t -156.14 -52.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -173.517 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 61.09 49.42 5.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 169.93 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -147.84 119.62 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 174.66 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.87 -36.31 75.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 -177.198 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 18.2 p-10 -82.81 -19.93 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -175.067 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -87.94 -92.93 1.02 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.961 -167.775 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 88.6 m -70.81 -58.02 4.05 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 -166.722 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 52.4 t0 45.07 72.88 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 171.381 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 20.1 m -125.76 -58.67 1.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.394 1.059 . . . . 0.0 110.433 176.456 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.6 tp -86.48 -4.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.329 179.35 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.0 mm -95.22 3.72 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 173.856 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.8 tt0 -51.46 -48.03 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 110.306 177.147 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -79.88 -41.49 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -177.899 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 14.2 m -62.05 -42.03 98.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 1.072 . . . . 0.0 108.289 -174.893 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt -65.87 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.346 -162.861 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 47.0 m -56.54 -29.85 62.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.45 -164.051 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.4 m -47.45 -59.15 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.979 -179.1 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.9 mmt -96.06 -21.65 17.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 111.052 -174.662 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.552 ' O ' HG12 ' A' ' 38' ' ' VAL . 54.0 t -90.27 3.45 6.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 109.298 -170.59 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 23.8 tp10 -52.21 -47.56 65.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.368 167.314 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 34.4 ttm180 -74.11 -43.96 55.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 173.047 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.8 t -78.83 4.78 13.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.307 -168.865 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 19.2 tt0 -43.84 -31.2 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 160.043 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.3 m-80 -42.9 -42.58 3.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 175.425 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 15.1 tp60 -92.81 -61.91 1.49 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 173.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.2 tp10 -73.83 146.25 44.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -166.342 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 44.6 t80 -75.55 66.9 1.98 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 111.05 171.902 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.1 tp10 -64.76 -47.47 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 110.284 -178.646 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 59.8 p -157.78 162.06 38.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.974 177.636 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.62 -36.48 23.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 109.291 171.418 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -159.38 161.95 35.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 -178.481 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 77.17 72.08 1.15 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.494 1.121 . . . . 0.0 111.059 -179.193 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 53' ' ' THR . 1.4 t -163.5 165.04 24.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.76 . . . . 0.0 109.985 -169.448 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.402 ' C ' ' O ' ' A' ' 52' ' ' SER . 0.9 OUTLIER 39.57 55.13 2.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 175.895 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 55.3 m -91.32 -52.45 4.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.411 169.448 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 53.9 mt -133.38 46.28 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 177.095 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -86.05 -163.42 37.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.588 1.18 . . . . 0.0 111.01 -177.202 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -4.32 15.22 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.414 1.744 . . . . 0.0 110.99 179.397 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.25 173.843 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -162.79 -49.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 -175.829 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -141.88 -43.49 0.35 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.313 175.102 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.5 t -141.19 -101.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 155.534 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -176.13 58.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 -161.511 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.1 pt -71.3 -28.57 32.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 109.31 -172.552 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.08 -3.8 48.17 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -161.284 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -71.38 -35.87 71.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 -161.349 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.404 HD12 ' HA ' ' A' ' 9' ' ' ILE . 9.6 tp -88.89 -38.62 11.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -174.9 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 3.9 p -76.99 -18.54 58.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 110.41 -171.146 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -51.28 -38.79 54.73 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 166.008 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.1 tt0 -84.07 -38.35 20.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.318 -176.57 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 31.3 m -73.98 -47.03 40.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.303 -169.762 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 -61.85 -50.54 71.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.597 1.186 . . . . 0.0 110.263 -163.933 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.4 ptt? -61.56 -24.11 66.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 111.05 -178.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -85.01 -47.86 9.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 110.301 -171.664 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -150.41 45.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.622 -172.207 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -129.45 124.17 33.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.239 155.23 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 11.1 p-10 -67.62 143.66 55.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 150.242 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 82.62 -37.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 108.347 169.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 44.6 tt0 73.83 45.26 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 151.824 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -137.86 161.05 37.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -177.585 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -87.31 173.54 9.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.254 160.061 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 23' ' ' ALA . 2.9 p-10 36.55 42.04 0.19 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -173.487 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.58 119.44 0.79 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.451 1.095 . . . . 0.0 111.028 179.813 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.5 m 74.18 7.8 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 175.122 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 73.0 m-20 -55.68 113.39 1.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -162.736 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 26.8 m -129.31 -67.6 0.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.61 1.194 . . . . 0.0 110.371 179.145 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 tp -91.05 -24.26 5.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 -179.642 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.9 tt -64.21 -21.28 28.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 109.329 -179.038 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -56.77 -43.76 81.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.278 -178.825 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -84.98 -44.03 13.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.242 178.716 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 t -65.38 -29.95 70.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 108.243 -168.507 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -78.03 -64.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 17.2 m -56.27 -29.87 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.431 -167.657 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 20.5 m -43.56 -57.06 3.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.965 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.7 mmt -95.54 -23.18 17.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.955 -175.446 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.482 ' O ' HG12 ' A' ' 38' ' ' VAL . 43.9 t -91.98 -0.75 9.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -166.424 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -47.53 -45.24 26.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 174.629 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.31 -14.31 33.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 110.288 -175.082 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 28.5 m -98.9 18.43 17.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.277 177.176 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tm0? -55.0 -29.83 58.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.247 -173.925 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.2 t30 -46.11 -50.69 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -169.875 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.01 -30.45 16.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -165.51 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.403 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 1.3 tt0 -76.33 -19.82 57.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 176.62 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.403 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 4.4 p90 29.44 60.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 -162.079 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 -43.95 128.87 5.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 155.193 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 14.8 m 57.3 92.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.0 -164.771 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.42 78.93 3.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -167.63 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.2 154.08 20.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.355 171.663 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -72.56 73.03 0.98 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.452 1.095 . . . . 0.0 110.936 178.84 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.444 ' O ' HG22 ' A' ' 53' ' ' THR . 2.5 t -162.89 -59.25 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 0.774 . . . . 0.0 110.045 -176.499 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.58 HG23 ' O ' ' A' ' 53' ' ' THR . 0.5 OUTLIER 67.8 13.3 9.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.364 -173.192 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.5 m 75.11 -66.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 176.926 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 28.4 tp -150.58 153.96 36.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -176.249 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -121.01 86.36 0.4 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.504 1.128 . . . . 0.0 111.028 172.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.4 42.99 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.548 1.814 . . . . 0.0 111.001 174.309 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 40.3 mt-30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.569 1.168 . . . . 0.0 110.277 179.42 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -95.25 113.04 24.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 177.85 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -56.92 -33.92 43.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 177.637 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -95.63 38.35 3.14 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.59 1.181 . . . . 0.0 110.987 -170.86 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -79.69 -59.48 2.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 0.784 . . . . 0.0 109.281 -179.19 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.6 tp -96.63 -32.35 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 109.297 -165.528 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 2.5 p -64.14 -41.18 97.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -170.865 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.1 t -51.44 -35.56 40.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.032 -173.158 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -67.41 -39.76 85.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -175.053 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 75.8 m -84.78 -31.03 24.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 108.322 -174.591 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mm-40 -58.14 -51.64 68.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -172.037 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.7 mtt -68.43 -35.3 77.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -175.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -72.89 -56.03 5.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 -168.601 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -144.77 62.89 1.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.157 . . . . 0.0 109.563 -168.79 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.46 98.54 2.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -178.488 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 65.6 m-80 -59.63 118.93 6.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 169.569 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 20' ' ' CYS . 0.1 OUTLIER 67.31 117.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -168.35 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 mp0 -89.91 61.52 5.33 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.267 -174.242 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -143.12 139.59 30.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 -172.781 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.11 175.49 10.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 171.644 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 12.5 p30 47.18 34.94 3.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.219 166.386 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -153.12 -61.22 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.244 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 56.8 m -106.54 26.5 9.84 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.381 -0.97 . . . . 0.0 108.381 176.644 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -69.71 114.46 7.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -157.251 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.1 m -159.51 -61.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.857 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.8 mm -78.81 -39.24 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 177.459 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.8 tt -58.72 -28.48 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 179.316 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.8 -47.58 67.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.272 -167.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 45.2 tp10 -73.77 -40.65 63.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.301 -174.702 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 56.0 m -61.24 -32.97 72.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 108.287 176.851 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 42.5 tttt -80.41 -70.11 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.368 -169.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 9.2 m -53.0 -30.29 34.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.408 -168.333 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 19.4 m -49.81 -69.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.089 . . . . 0.0 110.029 179.817 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.8 mtm -101.29 -13.27 18.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 111.042 -165.886 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.458 ' O ' HG12 ' A' ' 38' ' ' VAL . 92.7 t -92.3 -1.58 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.255 -174.29 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -54.26 -36.05 63.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.292 175.08 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 45.5 ttp180 -64.59 -32.23 73.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.254 176.385 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -97.9 15.65 23.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.308 -174.784 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -47.64 -38.03 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 -177.738 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -51.82 -45.28 63.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -178.462 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 65.2 tt0 -82.55 -43.14 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -176.749 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -23.8 64.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.306 -169.847 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 25.7 t80 54.86 69.87 0.68 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 111.06 -174.47 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.335 -164.639 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -77.42 113.05 14.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.237 166.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.1 tt -43.27 145.44 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 169.23 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 107.62 5.5 33.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.929 175.903 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -70.98 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 0.77 . . . . 0.0 109.378 -167.512 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.413 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.8 tp -79.39 -28.78 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -173.43 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 33.9 p -70.76 -19.61 62.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.463 -169.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.6 t -49.02 -39.92 28.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.975 171.852 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 50.9 tt0 -78.3 -54.19 6.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 177.45 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.2 m -60.81 -36.86 80.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 108.321 -165.504 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 76.7 mt-30 -66.24 -29.52 69.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -172.702 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.9 mtt -91.62 -8.45 47.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.037 -179.006 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -90.07 -49.44 6.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.382 -166.076 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -156.89 43.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.578 -166.207 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 27.7 mtpt -127.82 160.23 32.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 172.727 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.7 m-80 -122.43 36.98 4.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 168.302 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 80.9 m -150.62 -45.03 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 108.321 -164.279 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 71.52 35.64 1.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 164.795 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -148.9 153.14 37.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 178.505 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -72.29 -51.23 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.276 -173.661 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.1 p30 -75.41 -30.09 59.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.474 1.108 . . . . 0.0 109.323 -178.251 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.01 118.78 4.7 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -175.373 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 28.8 m 60.36 52.41 4.82 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -177.799 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -77.14 68.84 3.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -176.21 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.5 m -113.57 -63.91 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.614 1.196 . . . . 0.0 110.393 -175.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.6 tp -77.27 -31.01 17.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -178.343 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 2.5 tt -78.62 -7.83 10.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.079 . . . . 0.0 109.261 -170.428 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -46.86 -55.33 8.16 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.57 1.169 . . . . 0.0 110.242 173.851 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tp10 -83.14 -41.4 18.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -176.391 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.6 t -63.7 -30.33 71.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -172.157 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.9 ttpm? -79.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 175.472 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 92.8 m -61.67 -22.91 65.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.388 -164.031 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 11.7 m -48.39 -66.17 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.936 177.583 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 11.2 mtm -101.4 -7.41 22.94 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -170.703 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.501 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.3 t -96.07 0.14 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.225 176.665 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -48.68 -57.63 5.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.815 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -63.88 -22.77 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.593 1.183 . . . . 0.0 110.286 -178.126 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 38.4 t -103.87 15.67 28.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 108.327 -170.778 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.6 pt20 -62.32 -18.2 60.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.278 -171.352 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.3 t30 -45.97 -41.04 11.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.332 174.53 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 22.7 mm100 -90.35 -32.31 16.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 -172.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.4 OUTLIER -78.96 -16.1 57.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.226 -177.098 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.3 p90 30.7 79.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.994 -162.739 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.7 pm0 . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -175.808 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -164.61 91.28 0.57 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.38 1.05 . . . . 0.0 109.323 -171.477 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 13.6 tt -66.68 -31.6 54.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.325 168.101 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.08 44.4 1.53 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -167.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 15.8 p-10 -91.81 -44.35 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 0.0 109.311 178.428 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.428 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.9 tp -101.54 -38.45 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -173.167 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.9 p -69.15 -24.63 64.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 -172.165 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.2 t -52.72 -33.94 50.18 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 171.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -85.14 -52.18 6.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.092 . . . . 0.0 110.255 179.052 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 51.7 m -60.45 -35.61 76.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 108.317 -170.157 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -61.79 -31.33 71.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.271 -174.336 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.3 mmt -80.09 -23.37 41.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 111.049 -174.874 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 52.1 mt-30 -83.8 -49.59 8.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.351 -164.848 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.447 ' CD2' HG21 ' A' ' 29' ' ' ILE . 0.2 OUTLIER -151.02 74.93 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -159.505 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.8 mmpp? -146.57 159.6 43.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 -172.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 21.9 m120 -102.15 -39.28 7.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 147.651 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.6 m -77.66 -54.12 6.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 108.275 -164.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 73.73 44.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.249 -174.815 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -151.67 157.62 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -178.68 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.88 -48.71 62.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -174.188 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.0 p30 -97.81 -17.29 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.343 -168.714 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.13 -70.23 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -166.724 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 20.7 m -84.57 -55.31 4.2 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 173.647 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.0 t70 48.56 46.65 20.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.19 . . . . 0.0 109.364 -177.23 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 13.2 m -96.68 -63.31 1.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 177.352 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.447 HG21 ' CD2' ' A' ' 17' ' ' HIS . 0.9 OUTLIER -83.97 -33.19 9.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.241 174.807 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 15.0 mt -69.51 -18.62 22.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.251 -171.575 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -58.05 -37.5 74.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.142 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -92.94 -44.94 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 176.568 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 t -56.94 -33.14 66.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.357 -173.824 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -71.95 -66.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 177.219 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 94.0 m -53.27 -35.65 60.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -165.192 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 4.5 m -44.82 -66.29 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.562 1.164 . . . . 0.0 109.955 -178.563 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 14.5 mtm -104.95 -0.99 26.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 111.03 -167.051 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.522 ' O ' HG12 ' A' ' 38' ' ' VAL . 80.3 t -98.97 2.84 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.33 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -49.36 -38.84 29.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 176.143 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.88 -19.57 61.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 110.329 -175.479 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.5 t -119.07 34.05 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 108.301 174.882 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -58.72 -24.13 60.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.314 -178.528 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 23.6 t-20 -52.45 -47.88 66.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 172.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 51.0 tt0 -78.39 -30.89 48.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -164.877 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.421 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 5.3 pt-20 -83.51 -11.05 57.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 110.279 -179.641 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.421 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.4 p90 29.82 76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -166.716 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.426 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 -175.214 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.5 m-20 -157.98 -47.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.412 1.07 . . . . 0.0 109.265 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.6 tp -29.59 -52.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 -98.618 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.36 50.46 4.24 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -166.049 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 11.7 t30 -99.06 -56.95 2.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.408 0.711 . . . . 0.0 109.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.9 tp -87.44 -35.68 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -174.036 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 16.5 p -73.27 -35.7 66.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.608 1.192 . . . . 0.0 110.435 -169.169 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 44.9 t -51.67 -41.45 61.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 0.0 110.011 -166.732 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -71.45 -45.36 62.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 0.0 110.326 -177.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 65.9 m -68.06 -32.82 73.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 108.302 -172.078 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 40.4 mm-40 -61.02 -37.56 82.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.294 -177.102 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 24.0 mmt -80.81 -36.32 31.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.946 176.62 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.8 tp-100 -63.47 -52.37 61.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.281 -170.19 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.45 64.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.558 -168.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -172.96 63.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.242 -167.295 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.5 p-10 -60.62 -23.84 65.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -176.19 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 42.6 t -63.83 -38.79 92.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 108.269 176.014 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 51.7 tt0 57.21 58.88 3.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.56 1.162 . . . . 0.0 110.299 175.072 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 48.4 m-20 -152.99 158.27 41.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.301 -178.016 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -129.62 31.59 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -175.442 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -162.63 38.08 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 -173.179 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.27 -70.67 0.04 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.8 m -91.0 45.26 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 -166.677 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -84.87 64.78 8.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 0.0 109.248 -158.397 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.0 m -107.58 -61.46 1.56 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.594 1.184 . . . . 0.0 110.35 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -79.65 -34.98 16.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.27 -172.289 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . 0.422 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.6 tp -66.75 -20.74 27.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.249 -177.221 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.63 -50.32 24.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.581 1.175 . . . . 0.0 110.303 -171.562 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -76.59 -29.82 56.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.297 -174.147 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 9.1 t -74.12 -26.31 60.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.302 178.32 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 30' ' ' ILE . 17.1 ttmm -91.49 -70.01 0.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -165.194 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.6 m -56.13 -29.06 60.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.403 -165.367 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.5 m -49.04 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.907 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 30.7 mmt -96.12 -21.1 18.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 110.947 -169.793 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.451 ' O ' HG12 ' A' ' 38' ' ' VAL . 67.6 t -85.81 -4.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -175.257 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -46.96 -48.84 21.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 169.835 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.02 -19.54 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.257 -175.524 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.5 t -106.34 22.83 15.12 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.547 1.154 . . . . 0.0 108.317 -176.394 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 60.4 tt0 -50.49 -27.59 6.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 173.15 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -43.96 -51.28 7.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.264 177.344 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -84.12 -50.75 7.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.362 -171.003 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 52.0 tp10 -71.22 -32.4 68.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -169.832 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 8.7 t80 51.72 48.34 23.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.401 1.063 . . . . 0.0 111.023 -156.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 50.6 tp10 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.27 174.291 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 39.9 m-20 -66.99 94.21 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.268 170.159 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 8.7 pt -49.22 142.83 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.285 179.006 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 102.58 25.31 7.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.45 1.094 . . . . 0.0 111.036 -163.043 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 16.9 p-10 -85.66 -39.79 16.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 0.778 . . . . 0.0 109.275 -175.178 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.0 tp -108.36 -37.81 3.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 170.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -34.17 76.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -165.155 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.0 t -51.91 -37.66 53.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.984 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.0 tt0 -65.4 -36.53 84.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.229 -175.458 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 84.2 m -83.32 -35.54 25.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 108.277 -176.828 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -65.04 -48.59 73.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -173.452 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.0 ptm -69.52 -21.94 63.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.041 -176.155 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.1 mt-30 -81.44 -66.03 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -174.663 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -136.44 61.66 1.63 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 109.615 -160.256 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -132.24 144.32 50.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 171.466 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -72.07 -31.69 66.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 171.918 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 16.0 p -144.66 128.18 17.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.425 1.078 . . . . 0.0 108.349 171.275 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.5 mp0 -60.5 -29.27 68.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 110.289 -170.557 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -51.13 131.53 27.54 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -170.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.46 -41.33 96.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -172.733 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -81.69 -22.77 37.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 -172.663 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -75.29 -69.87 1.34 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 0.0 111.008 -165.284 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 81.4 m -106.04 47.81 0.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 -169.656 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -72.49 99.96 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -167.197 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 18.3 m -140.17 -61.48 0.52 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 110.347 170.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.4 tp -71.25 -33.31 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -176.506 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 10.7 tt -65.17 -22.17 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -168.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 50.4 tt0 -53.96 -42.75 69.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -172.83 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -78.96 -26.05 43.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.085 . . . . 0.0 110.288 -174.462 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 88.9 m -83.25 -29.14 28.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -176.762 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.415 ' HG3' ' HZ2' ' A' ' 34' ' ' LYS . 20.8 ttmm -81.0 -77.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.162 . . . . 0.0 109.246 -166.066 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 23.0 m -63.59 -18.5 63.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 110.422 -160.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 65.0 m -49.65 -67.02 0.3 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.925 171.707 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.1 mtm -105.07 -12.27 16.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 111.05 -165.758 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.406 ' O ' HG12 ' A' ' 38' ' ' VAL . 70.6 t -92.01 -6.95 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -172.29 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -54.5 -40.02 68.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.317 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 6.0 tmm_? -66.17 -33.96 76.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 178.227 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.1 t -99.81 17.95 19.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -170.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -66.06 -13.05 59.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 57.6 t30 -56.76 -30.67 63.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 176.434 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -104.43 -57.02 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.316 -178.806 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 -53.34 147.28 10.66 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 176.791 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 4.6 p90 -103.22 63.83 0.82 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.041 -179.004 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.5 tp10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -178.406 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.55 122.39 17.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.351 -174.642 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 17.1 tt -52.26 -33.68 17.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.296 173.207 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.2 32.92 6.19 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 -175.486 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 23.3 t30 -77.13 -62.95 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 0.762 . . . . 0.0 109.306 174.434 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.4 tp -94.27 -34.12 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.105 . . . . 0.0 109.252 -171.01 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.0 p -70.13 -41.63 73.66 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.588 1.18 . . . . 0.0 110.418 -172.105 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.9 t -52.46 -41.76 63.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.069 -165.836 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -65.18 -48.33 73.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.361 -177.721 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -69.2 -32.24 71.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 108.3 -173.755 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -58.54 -36.21 73.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.289 -175.588 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 68.9 mtm -90.54 -41.0 11.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 178.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 64.9 tt0 -62.73 -47.86 81.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 110.321 -168.91 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -154.83 58.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.634 -170.77 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.34 83.32 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.362 174.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -76.18 64.96 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -175.384 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 19.0 t -174.8 -44.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 108.319 -166.681 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 68.35 49.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 155.477 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 -146.75 136.14 22.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 177.9 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -91.3 55.83 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -176.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -174.8 -51.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 178.64 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.39 155.67 34.45 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 173.003 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.0 m 55.55 50.43 14.58 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -177.673 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -81.54 64.8 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 -172.109 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.4 m -114.4 -59.33 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.401 -173.732 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 mm -89.36 -41.61 13.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.2 tt -61.41 -19.84 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 178.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -49.94 -41.52 46.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.426 1.079 . . . . 0.0 110.252 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.9 tt0 -82.53 -48.65 10.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 110.29 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 59.7 m -60.27 -36.22 77.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 -173.792 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 15.0 ttmm -68.64 -77.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 -171.593 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.9 m -61.49 -22.42 65.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 -160.357 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.2 m -48.63 -65.68 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 177.528 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.3 mmt -102.94 -10.44 19.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 -169.053 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.437 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 5.0 t -79.78 -3.93 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -177.38 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -37.92 -55.69 1.19 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.253 171.513 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 31.6 ptt-85 -86.66 -16.79 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 110.305 -173.713 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 3.0 m -95.47 7.02 47.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 108.334 -177.644 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 54.5 tt0 -51.52 -34.44 36.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 -179.369 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -51.53 -45.35 62.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.779 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 37.8 tp60 -91.6 -38.9 12.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -170.013 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.0 tm-20 -77.78 -27.88 50.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 110.276 -174.508 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 24.8 t80 53.23 58.86 4.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.163 . . . . 0.0 111.057 -162.834 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.192 157.945 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 3.3 p . . . . . 0 N--CA 1.454 -0.238 0 N-CA-C 108.224 -1.028 . . . . 0.0 108.224 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.8 m-20 -78.06 75.91 4.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 109.328 -169.242 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -68.72 -35.75 71.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -178.323 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.17 37.31 3.73 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.453 1.096 . . . . 0.0 111.012 -169.308 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.7 t-20 -77.21 -60.55 2.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 0.792 . . . . 0.0 109.272 178.877 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.4 tp -97.39 -37.15 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 -168.534 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 19.5 p -71.69 -27.04 62.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.46 -168.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.1 t -49.88 -45.09 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.045 -179.316 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -84.73 -45.68 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 -178.713 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -67.46 -27.39 66.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 108.356 -166.02 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 83.8 mt-30 -64.7 -39.74 94.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 110.266 177.341 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.9 mtt -75.52 -27.44 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.993 -176.488 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 48.2 mm-40 -70.13 -52.7 21.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.239 -173.378 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -162.82 80.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.529 -167.4 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.404 ' O ' ' CB ' ' A' ' 19' ' ' ASN . 3.7 tmtm? -164.4 -55.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -169.324 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.404 ' CB ' ' O ' ' A' ' 18' ' ' LYS . 17.3 t-20 82.11 -58.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 166.438 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 28.6 p -72.52 -19.24 61.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.421 1.076 . . . . 0.0 108.271 -177.049 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 67.9 22.02 8.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.277 167.09 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -99.96 169.45 9.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.6 1.188 . . . . 0.0 109.361 -174.345 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -138.39 33.81 2.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 167.409 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -172.61 41.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -161.916 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -173.77 -70.49 0.05 OUTLIER Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -175.445 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 65.9 m -72.16 -54.43 9.72 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.241 -1.022 . . . . 0.0 108.241 -175.743 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.8 t70 43.18 43.82 4.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 176.22 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 17.7 m -100.62 -59.29 1.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 110.372 -179.687 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.7 mm -92.22 -39.58 11.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.358 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -73.27 -7.8 10.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -175.452 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -44.79 -47.18 10.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.439 1.087 . . . . 0.0 110.264 176.582 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -90.25 -43.87 10.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 179.394 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.7 t -68.64 -20.92 64.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.278 -166.426 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.81 -69.35 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.276 179.031 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 37.8 m -62.79 -16.82 59.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.392 -167.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . 0.416 ' OG ' ' N ' ' A' ' 37' ' ' MET . 82.8 p -33.15 -71.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.976 167.18 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.416 ' N ' ' OG ' ' A' ' 36' ' ' SER . 26.2 mmt -96.78 -30.11 13.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 111.038 -178.058 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.421 ' O ' HG12 ' A' ' 38' ' ' VAL . 67.4 t -81.8 -4.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -160.765 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -47.73 -41.22 22.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 169.407 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.8 tmm_? -61.67 -42.39 98.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.247 177.042 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 35.8 t -100.17 19.21 16.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 108.313 -169.741 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -60.86 -18.73 57.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.251 174.453 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 12.7 t30 -50.39 -43.57 54.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 170.522 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 43.1 tt0 -96.48 -47.93 5.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.33 -174.48 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -74.33 149.76 40.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 -176.683 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -78.54 -0.52 29.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -164.716 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -177.153 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 42.2 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.371 -0.974 . . . . 0.0 108.371 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.1 t0 -66.64 100.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 -163.308 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.4 tt -61.83 -36.55 74.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 174.794 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.86 28.79 13.88 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -159.621 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -79.33 -34.24 42.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 0.766 . . . . 0.0 109.341 179.641 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -106.65 -40.13 5.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 -163.357 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -69.98 -20.39 63.3 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 42.8 t -44.41 -40.48 5.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.984 171.719 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -77.77 -55.47 5.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.266 179.817 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.2 m -63.27 -35.97 82.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 108.334 -164.023 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.2 mm-40 -58.77 -40.93 85.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 110.263 -172.228 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.7 mtm -89.18 -33.94 16.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.031 -179.35 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.3 tt0 -66.46 -48.03 71.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.245 -171.094 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -158.59 75.33 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.574 -171.43 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -157.01 -63.53 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -177.491 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.6 t30 59.91 168.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 -159.108 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.2 m 78.56 -51.81 0.47 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 -178.42 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 77.92 40.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 168.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -146.17 154.65 42.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -178.058 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.58 -49.67 45.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -176.371 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 19.9 p-10 -82.28 -37.17 26.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.092 . . . . 0.0 109.266 -176.068 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.92 117.93 10.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 -177.58 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.1 m 69.16 21.47 7.2 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.352 -0.981 . . . . 0.0 108.352 174.221 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.9 t70 -51.08 114.47 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -174.318 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -154.49 -59.35 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 172.018 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -81.41 -43.33 20.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.227 -176.6 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 8.0 tt -63.38 -20.15 25.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -175.448 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -58.28 -37.72 75.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.243 177.664 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -91.32 -45.92 8.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.132 . . . . 0.0 110.335 177.762 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.4 t -59.69 -44.54 93.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 108.301 -171.753 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.3 ttmm -61.58 -65.01 0.76 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.099 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 48.2 m -58.71 -24.25 61.12 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.452 -163.645 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 47.1 m -50.24 -67.41 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 177.346 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -97.3 -14.66 21.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.171 . . . . 0.0 110.968 -169.912 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.441 ' O ' HG12 ' A' ' 38' ' ' VAL . 95.5 t -87.12 -3.21 8.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.418 1.073 . . . . 0.0 109.266 177.067 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -52.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 176.611 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.81 -10.12 57.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.339 -169.594 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 71.5 m -107.27 15.48 25.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.365 1.041 . . . . 0.0 108.34 178.427 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -63.5 -11.97 28.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.257 -175.194 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -39.27 -47.2 1.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.292 166.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 17.5 tp60 -88.38 -45.15 10.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 -172.11 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -73.3 -25.14 60.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.282 -169.443 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.8 t80 47.26 76.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -170.544 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.0 pp20? . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 -176.029 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -81.23 74.48 8.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.338 176.162 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.9 tp -43.1 116.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 169.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.31 1.51 41.11 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 165.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -69.83 -30.22 67.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 0.779 . . . . 0.0 109.31 -176.328 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.446 HD11 ' O ' ' A' ' 33' ' ' CYS . 0.0 OUTLIER -90.15 -37.08 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -173.859 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . 0.431 ' O ' ' N ' ' A' ' 13' ' ' CYS . 37.3 p -68.4 -39.54 81.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.49 -170.733 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 t -46.01 -37.71 6.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.974 -172.147 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 56.8 tt0 -71.02 -41.08 71.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 10' ' ' THR . 52.1 m -75.62 -35.55 60.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 108.36 -169.634 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.7 mm100 -46.97 -73.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.334 -167.6 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.0 mtt -75.53 -11.61 60.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -162.407 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -66.98 -36.76 82.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 110.29 178.78 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -166.43 62.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.392 1.058 . . . . 0.0 109.674 -169.602 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.439 ' HZ1' ' H ' ' A' ' 28' ' ' THR . 12.8 mtpp -136.55 149.84 48.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 166.744 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -95.96 -16.65 21.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.408 1.068 . . . . 0.0 109.316 170.579 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.8 p -141.02 126.15 18.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.259 167.162 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -69.5 -17.77 63.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.229 -169.715 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -61.52 117.38 5.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 176.774 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.48 -53.58 45.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.276 -169.576 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -72.64 -28.6 62.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 109.267 -174.307 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -60.35 -59.69 9.89 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 -171.695 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.415 ' O ' ' C ' ' A' ' 27' ' ' ASP . 99.5 m -89.97 -43.03 10.83 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -177.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.415 ' C ' ' O ' ' A' ' 26' ' ' CYS . 6.3 p-10 38.23 47.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.322 -178.393 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.439 ' H ' ' HZ1' ' A' ' 18' ' ' LYS . 18.7 m -90.15 -70.69 0.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.422 -174.665 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -95.5 -29.7 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -178.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -10.22 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 109.266 -175.802 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -38.5 -49.71 1.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 169.046 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -88.73 -31.33 18.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 -169.182 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.446 ' O ' HD11 ' A' ' 9' ' ' ILE . 3.0 t -69.79 -36.5 75.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.235 -179.02 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.458 ' HG3' HG21 ' A' ' 38' ' ' VAL . 31.1 ttpt -71.39 -70.64 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -168.653 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.56 -21.89 64.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.395 -161.734 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 50.6 m -41.79 -61.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 173.55 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.3 mmt -98.85 -18.5 17.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 -174.45 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.458 HG21 ' HG3' ' A' ' 34' ' ' LYS . 40.2 t -92.43 -4.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.221 -170.354 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -45.02 -49.42 11.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -177.895 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 40.4 ttm180 -66.55 -30.57 70.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.345 -176.486 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -100.4 21.88 12.49 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 108.353 -173.857 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -50.32 -30.14 11.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.243 179.062 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.7 t30 -59.75 -48.78 80.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 179.419 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 85.4 mm-40 -79.46 -35.54 40.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -165.568 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.432 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -81.0 -3.57 52.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 175.876 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.432 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.1 p90 30.45 80.43 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 0.0 110.955 -163.618 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 110.395 -174.594 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.314 -0.995 . . . . 0.0 108.314 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.69 110.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.383 -170.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 27.7 pt -69.68 -25.66 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 175.052 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.18 40.31 2.46 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.933 -168.067 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -94.34 -35.21 12.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.413 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.7 tp -102.96 -41.53 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 -175.663 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.1 p -71.21 -20.01 62.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.401 -172.348 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.3 t -50.44 -38.89 45.88 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.577 1.173 . . . . 0.0 109.978 169.853 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.3 tt0 -80.5 -52.43 7.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.255 177.07 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 34.5 m -60.57 -41.59 94.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 108.217 -165.174 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -60.17 -44.7 94.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.33 -172.559 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 26.5 mmt -78.32 -33.8 49.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 -179.049 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 7.9 tp-100 -71.54 -51.29 24.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.292 -169.892 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -152.46 63.17 0.81 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 -168.612 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.44 ' HZ1' ' H ' ' A' ' 29' ' ' ILE . 0.2 OUTLIER -162.32 -63.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 -177.374 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.1 m120 57.7 177.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.351 -159.189 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 81.58 -44.93 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.107 . . . . 0.0 108.249 175.089 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.2 tt0 66.46 52.22 1.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.265 162.722 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.0 m-20 -140.52 116.13 10.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -176.163 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -86.83 62.75 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.594 1.184 . . . . 0.0 109.236 178.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -176.38 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.286 -178.08 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -80.19 -55.33 3.53 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.578 1.174 . . . . 0.0 111.0 -171.326 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.2 m -91.3 60.09 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -171.05 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.4 p-10 -83.11 100.72 10.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 109.355 -173.719 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -152.39 -66.22 0.17 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 110.362 168.165 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.44 ' H ' ' HZ1' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -82.87 -36.57 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.583 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 12.4 tt -69.8 -20.03 23.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 -174.648 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -55.44 -49.23 72.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -86.22 -40.62 15.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -176.798 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.5 t -63.36 -30.98 72.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -175.804 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -76.18 -60.84 2.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 176.267 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.0 m -52.94 -33.3 50.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.379 -171.063 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 13.9 m -41.97 -64.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.102 -177.313 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 26.3 mmt -96.42 -29.92 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -173.083 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.409 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.5 t -80.62 -6.96 10.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.61 1.194 . . . . 0.0 109.335 -169.307 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -38.84 -48.95 1.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 110.35 167.018 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.5 ppt_? -84.42 -10.52 57.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -169.875 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 39.4 m -111.74 18.59 18.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 108.339 175.707 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -59.81 -21.74 61.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -175.69 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -45.15 -39.1 5.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.298 176.497 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -87.82 -52.28 5.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.279 179.673 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 11.0 tt0 -58.42 129.92 44.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.251 -172.629 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 62.7 t80 -71.67 67.05 0.54 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 110.975 164.734 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.9 tt0 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -174.953 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 p . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.369 -0.974 . . . . 0.0 108.369 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 6' ' ' ILE . 4.0 m-20 -157.12 -65.25 0.1 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.3 -174.594 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 5' ' ' ASP . 9.7 tt 30.74 56.63 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -163.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 168.64 42.14 0.03 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.474 1.108 . . . . 0.0 110.998 168.279 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -98.49 -54.63 2.98 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.482 0.754 . . . . 0.0 109.25 -173.635 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.402 HD12 ' HA ' ' A' ' 9' ' ' ILE . 8.4 tp -102.05 -31.92 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.071 . . . . 0.0 109.274 -170.114 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 9.9 p -65.95 -39.56 90.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.377 -173.689 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 46.0 t -52.19 -37.09 53.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 0.0 109.996 -173.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.0 tt0 -71.67 -27.9 63.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 -174.009 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 72.6 m -92.26 -33.89 14.47 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.457 1.098 . . . . 0.0 108.301 -175.47 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.2 mm-40 -55.75 -52.42 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -164.195 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 90.5 mtp -74.98 -30.34 61.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.591 1.182 . . . . 0.0 111.007 -175.192 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 2.7 mp0 -82.66 -41.75 19.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.324 -161.883 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -153.57 56.19 0.75 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 109.691 -176.763 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.66 100.0 2.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 177.136 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -58.18 139.23 55.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 84.23 -35.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 108.267 164.759 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 82.73 55.51 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 149.647 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 43.3 p-10 -148.76 157.66 43.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -176.69 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -92.73 -22.67 19.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -176.1 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 5.5 p-10 -84.31 -14.93 48.33 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.101 . . . . 0.0 109.362 -169.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -151.06 -179.04 26.45 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -173.139 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 60.0 m 58.08 24.87 11.7 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 175.589 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.2 p-10 -85.41 70.55 10.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 -160.827 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.5 m -96.23 -56.63 2.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.444 174.59 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.4 mm -86.3 -33.34 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -172.629 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 1.1 tp -68.68 -14.02 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -174.901 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -47.58 -45.95 27.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 177.016 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -83.17 -45.84 13.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.222 -179.757 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.04 -30.45 70.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 108.333 -166.812 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 38.2 ttmt -73.22 -75.7 0.14 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.439 1.087 . . . . 0.0 109.251 -173.114 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 36' ' ' SER . 22.1 m -59.92 -23.24 63.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 110.377 -160.516 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 35' ' ' THR . 93.7 p -36.63 -72.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.031 174.735 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 38.1 mtt -107.24 -3.59 19.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 -171.459 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.438 ' O ' HG12 ' A' ' 38' ' ' VAL . 53.9 t -87.54 -4.55 9.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 177.698 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -44.47 -46.79 9.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 172.285 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.93 -17.79 60.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -173.616 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 98.1 m -113.47 18.58 17.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 108.332 -178.327 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 18.1 pt20 -55.28 -31.43 61.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -174.284 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.8 t30 -63.51 -42.72 98.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.715 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 36.9 tp60 -78.75 -42.2 28.7 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.5 1.125 . . . . 0.0 110.219 -170.152 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.512 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 3.3 tt0 -94.1 23.87 4.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.419 1.074 . . . . 0.0 110.321 -179.35 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.512 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 11.1 p90 37.61 45.97 0.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.952 173.276 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.3 tp10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 176.919 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . 0.417 ' SG ' ' N ' ' A' ' 5' ' ' ASP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.437 ' O ' ' C ' ' A' ' 6' ' ' ILE . 5.7 t0 -174.33 -49.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 175.406 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.437 ' C ' ' O ' ' A' ' 5' ' ' ASP . 3.3 tt 37.62 47.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.492 1.12 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 179.91 37.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 111.031 169.233 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -101.09 -56.43 2.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 0.713 . . . . 0.0 109.279 -170.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.1 tp -95.88 -30.98 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.246 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 15.6 p -72.45 -34.27 67.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 -174.641 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -52.94 -41.51 64.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.059 -171.601 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.7 tt0 -67.37 -51.02 57.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.225 -175.724 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 86.8 m -69.81 -36.7 75.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.284 -170.743 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 67.9 mt-30 -58.95 -40.48 84.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -176.293 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.3 mtt -81.05 -42.53 20.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 178.662 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 8.3 tp-100 -66.31 -50.73 62.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.167 . . . . 0.0 110.265 -167.005 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.77 74.93 1.24 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 109.594 -170.793 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.63 ' HZ3' ' H ' ' A' ' 29' ' ' ILE . 0.8 OUTLIER -162.04 -55.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 -178.048 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 12.7 m120 61.47 24.09 14.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.252 176.351 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -162.16 102.04 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.265 165.344 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 tm-20 -66.79 -31.2 71.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 -161.605 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -54.92 115.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -170.698 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.3 75.83 3.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.162 . . . . 0.0 109.296 -177.573 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -176.08 -58.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.123 . . . . 0.0 109.309 173.832 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.12 -39.03 95.97 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.429 1.08 . . . . 0.0 110.979 -164.501 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.3 m -101.8 3.66 39.63 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -170.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 32.3 t0 -53.83 108.18 0.33 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -158.517 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -151.84 -57.15 0.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 110.332 171.868 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.63 ' H ' ' HZ3' ' A' ' 18' ' ' LYS . 3.5 mm -76.09 -32.81 23.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.428 1.08 . . . . 0.0 109.314 179.091 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.2 tt -77.76 -7.8 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -176.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -54.99 -55.35 31.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -176.716 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -81.84 -38.41 25.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.589 1.181 . . . . 0.0 110.288 -176.469 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.0 t -59.26 -34.31 72.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.361 -178.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -70.8 -70.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 174.255 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 87.3 m -50.87 -37.36 42.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.436 -164.307 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 21.0 m -42.96 -63.56 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 -173.575 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.1 mtm -100.87 -22.0 14.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -171.533 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.474 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.3 t -84.91 -2.08 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.293 -172.688 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -43.83 -38.08 3.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 164.314 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 4.6 tmm_? -73.83 -45.97 48.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 178.852 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -95.51 11.5 32.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 108.384 -165.619 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -54.08 -21.02 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 171.618 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -43.1 -42.53 4.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.553 1.158 . . . . 0.0 109.369 173.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -106.42 -52.99 2.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 -176.506 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -59.84 147.03 39.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 -176.666 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -77.54 7.95 4.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 110.99 -176.77 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 20.0 tp10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 162.334 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.9 m-20 -113.14 99.03 7.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 171.432 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -58.82 146.91 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 172.506 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.45 -2.75 59.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.092 . . . . 0.0 110.932 178.73 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 28.1 t-20 -74.3 -42.02 60.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.334 -176.412 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -100.79 -39.79 7.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.421 1.076 . . . . 0.0 109.372 -173.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -69.09 -41.04 78.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 110.425 -168.544 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -50.4 -46.99 56.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 110.021 -175.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -64.79 -47.76 76.93 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 110.294 -175.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 19.5 m -71.04 -28.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 108.311 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -77.66 -35.99 51.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.315 -177.741 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 11.4 mmt -69.42 -43.06 74.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 111.028 175.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 41.4 mm-40 -61.7 -53.69 52.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 110.29 -167.768 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.76 79.43 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.559 -167.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.48 95.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 -169.413 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -66.72 -37.75 85.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -167.825 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 27.6 m -74.79 -34.43 62.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 -176.056 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 67.29 38.45 3.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 169.144 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -137.79 159.28 42.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 -179.254 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -86.74 172.39 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 158.84 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 23' ' ' ALA . 5.4 p30 36.95 44.59 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.313 -175.164 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.31 114.58 0.54 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -177.506 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 37.4 m 58.25 47.18 14.56 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -173.89 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 82.6 m-20 -72.97 83.14 1.23 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.264 -176.569 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 21.7 m -123.87 -58.71 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 176.263 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.4 mm -89.03 -44.69 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.34 -174.219 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . 0.431 ' O ' ' N ' ' A' ' 34' ' ' LYS . 2.1 tt -53.78 -32.8 22.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.397 171.569 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -54.53 -47.5 73.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.357 -165.058 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -76.88 -32.94 57.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 110.276 -178.793 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 t -67.51 -29.94 69.48 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.093 . . . . 0.0 108.274 179.482 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 30' ' ' ILE . 24.0 ttpp -70.59 -73.48 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -164.505 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.8 m -56.96 -27.31 61.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.388 -166.89 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.0 m -42.38 -59.54 1.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.984 178.72 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.7 mmt -99.59 -26.04 14.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 -175.602 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 12.7 t -75.87 -7.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.248 -170.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 2.6 tp10 -53.23 -31.25 42.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.333 168.551 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 41.9 ttm180 -78.75 -33.7 46.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.293 176.715 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 70.8 m -95.3 21.09 8.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.561 1.163 . . . . 0.0 108.295 -177.863 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 32.4 tt0 -54.23 -36.74 63.86 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -171.671 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 67.3 t30 -73.27 -35.48 66.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.306 -176.352 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -84.67 -60.72 1.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.577 1.173 . . . . 0.0 110.263 -171.611 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -62.7 172.21 1.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.349 168.775 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 p90 -94.48 8.1 43.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 111.056 -165.792 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -177.812 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.6 m-20 -120.2 41.91 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 -159.709 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 30.5 pt 38.96 -158.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 -168.925 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 87.18 -0.63 85.96 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 157.576 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -90.45 -55.83 3.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 0.791 . . . . 0.0 109.315 -161.345 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.453 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.6 tp -79.36 -30.7 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.338 177.918 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 71.3 p -69.94 -22.81 63.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.336 -165.35 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.3 t -47.92 -37.54 14.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 173.392 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -76.97 -42.46 38.91 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.276 -178.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 10.1 m -75.44 -34.48 60.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 108.284 -168.13 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -74.84 -35.71 62.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.291 -163.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.6 ptt? -86.36 -23.24 26.25 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -174.466 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 -82.04 -63.12 1.45 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -167.323 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.41 ' CD2' HG21 ' A' ' 29' ' ' ILE . 0.4 OUTLIER -136.27 41.9 2.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.425 1.078 . . . . 0.0 109.577 -162.795 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -156.96 82.48 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -162.273 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.4 t-20 -55.01 160.98 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.219 170.343 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.0 m 80.74 -48.82 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 108.266 177.531 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 77.03 39.64 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.327 163.027 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -142.44 152.85 43.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.366 -173.733 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -80.06 -28.79 39.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.225 169.927 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -104.93 37.3 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -168.083 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -147.27 -104.35 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 0.0 111.031 -178.8 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.439 ' O ' ' C ' ' A' ' 27' ' ' ASP . 67.2 m -77.64 -39.66 44.44 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.231 -1.025 . . . . 0.0 108.231 -165.324 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.439 ' C ' ' O ' ' A' ' 26' ' ' CYS . 25.4 t70 42.64 77.69 0.06 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.371 152.046 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 12.9 m -130.62 -62.66 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.363 177.283 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.41 HG21 ' CD2' ' A' ' 17' ' ' HIS . 2.6 tp -77.1 -24.54 15.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.383 179.356 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.4 tt -69.66 -15.8 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 0.0 109.299 -174.103 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -52.51 -62.72 1.46 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 0.0 110.378 -175.731 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.3 pm0 -90.91 -20.37 22.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 -173.622 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.4 t -69.03 -30.71 69.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 108.313 175.807 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.1 ttmm -80.92 -64.16 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.568 1.167 . . . . 0.0 109.302 174.037 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 42.5 m -56.5 -31.32 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 110.403 -162.458 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.9 m -47.16 -67.31 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.978 -177.144 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 13.1 mtm -98.77 -6.4 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -169.747 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.472 ' O ' HG12 ' A' ' 38' ' ' VAL . 97.7 t -97.43 0.33 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.298 179.2 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -54.18 -46.37 72.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.309 -178.066 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.4 ppt_? -63.98 -20.68 66.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -178.818 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 43.9 t -109.85 20.43 18.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.16 . . . . 0.0 108.284 -174.602 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -54.7 -25.93 30.53 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.454 1.096 . . . . 0.0 110.292 178.254 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.7 t-20 -39.06 -48.35 1.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 173.761 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 39.0 tp60 -90.11 -44.91 9.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 110.338 -172.067 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.61 -26.55 63.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -167.599 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 t80 47.79 68.93 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 111.068 -178.481 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 31.6 tp10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 -178.413 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 108.342 -0.984 . . . . 0.0 108.342 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 29.9 t0 -93.72 34.09 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -151.097 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.0 tt 41.75 33.61 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 109.324 178.77 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 31.23 0.52 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.538 1.149 . . . . 0.0 111.036 -170.169 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 19.3 p-10 -96.58 -40.38 9.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.272 -178.24 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.425 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.2 tp -108.76 -40.24 4.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 173.284 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -65.43 -39.97 92.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.426 -165.749 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.1 t -52.22 -36.37 52.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.981 -170.552 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -68.94 -43.69 74.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.261 -178.268 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 95.7 m -81.93 -22.81 36.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 108.305 -170.912 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 34.8 mm-40 -63.74 -33.28 75.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.274 -178.564 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.7 mtt -90.55 -6.83 54.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -177.498 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -86.85 -49.23 7.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 -169.802 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -155.05 36.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.579 -166.386 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -138.36 97.81 3.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.307 -164.41 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.428 ' O ' ' CB ' ' A' ' 20' ' ' CYS . 66.5 m-80 -58.36 150.16 22.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.582 1.177 . . . . 0.0 109.257 164.113 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.428 ' CB ' ' O ' ' A' ' 19' ' ' ASN . 0.4 OUTLIER 84.6 -39.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 108.357 174.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 65.26 45.38 2.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.347 165.697 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -163.42 165.91 23.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.281 -172.765 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -118.72 93.07 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.285 177.396 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 40.7 m-80 -140.79 -54.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.873 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -158.4 48.89 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 110.972 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 m -116.38 5.96 13.59 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 170.068 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -59.52 119.49 7.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -161.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -153.44 -66.57 0.15 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.492 1.12 . . . . 0.0 110.375 167.285 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.9 tp -88.15 -22.39 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -174.722 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . 0.413 ' O ' ' N ' ' A' ' 34' ' ' LYS . 4.2 tp -66.49 -24.48 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.423 1.077 . . . . 0.0 109.258 176.7 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -55.47 -36.32 66.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 -166.152 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 87.7 tt0 -75.13 -43.12 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -178.542 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 34.9 m -62.82 -32.75 74.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 108.312 175.843 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 30' ' ' ILE . 13.7 ttmm -78.36 -76.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.241 -159.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.4 m -55.93 -31.13 62.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.375 -164.645 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.8 m -43.75 -60.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.023 -177.196 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -98.12 -27.87 14.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 111.038 -175.438 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.444 ' O ' HG12 ' A' ' 38' ' ' VAL . 39.4 t -75.11 -3.03 4.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -173.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -39.78 -49.12 2.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 159.04 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.81 -17.25 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.118 . . . . 0.0 110.284 -170.732 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 18.7 m -96.06 5.65 50.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.296 176.432 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -52.34 -34.39 47.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 110.3 -176.015 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -64.51 -27.54 69.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -171.04 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.0 tt0 -89.36 -45.35 9.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.411 1.069 . . . . 0.0 110.29 172.726 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.99 179.17 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.376 -177.421 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 20.9 p90 -112.54 37.74 2.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 173.739 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.273 -167.863 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 175.6 -42.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -158.639 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.1 tt 38.25 83.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.294 -175.882 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 153.38 -30.1 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.496 1.122 . . . . 0.0 110.954 -176.793 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.4 p-10 -64.72 -31.87 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.353 -166.143 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.695 HD11 ' O ' ' A' ' 33' ' ' CYS . 0.0 OUTLIER -92.37 -37.81 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -172.226 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' CYS . 7.4 p -71.21 -34.71 71.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -173.181 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.3 t -44.83 -45.9 10.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.006 -169.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 55.9 tt0 -69.5 -36.23 76.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.289 -177.042 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' O ' ' A' ' 10' ' ' THR . 12.4 m -74.47 -30.59 61.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.258 -173.079 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -63.85 -38.64 91.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.319 -176.737 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 74.3 mtm -82.57 -15.42 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -175.833 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.5 tp60 -75.85 -48.23 22.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.267 -167.414 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -165.2 36.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.653 -166.428 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.21 91.39 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -166.548 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -65.79 -33.48 75.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -173.086 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.5 m -72.97 -36.8 67.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 108.298 -178.17 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 64.54 42.88 4.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.371 174.154 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -147.53 165.23 30.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 173.52 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -93.59 178.64 5.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.332 159.225 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 64.42 21.84 12.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 173.67 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -174.29 159.06 27.99 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.525 1.14 . . . . 0.0 111.024 176.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.1 m 49.6 38.5 15.05 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -177.352 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -80.72 70.83 7.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 -161.547 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.0 m -116.91 -61.77 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.481 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 tp -90.19 -29.62 4.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -170.493 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.8 tt -66.65 -27.43 40.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 171.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 32.4 tt0 -54.08 -45.08 71.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.265 -163.793 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -76.67 -33.69 58.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.127 . . . . 0.0 110.295 -179.205 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.695 ' O ' HD11 ' A' ' 9' ' ' ILE . 1.8 t -67.45 -30.43 70.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 108.218 178.849 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' ILE . 31.5 ttpt -76.87 -67.11 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -164.515 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 7.9 m -60.38 -19.72 56.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.408 -166.372 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . 0.43 ' OG ' ' N ' ' A' ' 37' ' ' MET . 71.7 p -37.51 -71.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.06 174.531 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.43 ' N ' ' OG ' ' A' ' 36' ' ' SER . 31.8 mmt -92.51 -23.22 19.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.021 -177.135 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.8 t -79.58 -6.87 9.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.28 -166.254 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -55.34 -36.38 66.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 110.332 175.294 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.59 -12.69 41.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.184 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.5 m -102.38 18.87 19.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.18 . . . . 0.0 108.304 174.49 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 9.8 tt0 -54.04 -33.83 58.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.31 -172.291 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -58.02 -50.62 72.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 177.188 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 26.1 mm-40 -77.62 -46.8 20.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.446 1.091 . . . . 0.0 110.34 -163.097 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.461 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 2.4 tt0 -89.17 13.89 12.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.3 -178.437 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.461 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 3.3 p90 32.84 54.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -175.24 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 -177.613 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -78.75 107.16 11.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 176.789 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -55.57 -35.49 38.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 109.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -85.08 53.64 4.82 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.527 1.142 . . . . 0.0 111.053 -170.338 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.2 t30 -94.02 -42.62 8.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 0.737 . . . . 0.0 109.338 173.017 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 -40.17 4.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.272 -172.27 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 17.6 p -70.7 -22.58 62.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.513 1.133 . . . . 0.0 110.373 -174.477 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 32.4 t -47.09 -40.59 15.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.061 173.63 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.0 tt0 -80.82 -52.31 7.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.331 -178.133 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.1 m -64.89 -34.69 79.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 108.326 -167.324 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 17.6 mm-40 -58.51 -36.95 74.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.259 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 84.4 mtp -86.03 -39.04 17.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.976 -177.004 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 19.2 mm100 -66.07 -48.56 70.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.836 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.49 67.86 0.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 109.602 -170.606 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -164.49 -53.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 -178.563 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 85.07 -55.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 158.443 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 15.2 p -69.64 -21.96 63.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 -179.351 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 67.69 45.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 110.274 170.43 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -144.99 130.72 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.579 1.174 . . . . 0.0 109.344 -179.153 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.51 -53.54 22.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -170.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -87.33 -28.43 22.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -171.291 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.36 -44.92 92.64 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.432 1.083 . . . . 0.0 111.036 -164.112 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 12.8 m -119.17 22.01 12.03 Favored 'General case' 0 C--N 1.327 -0.41 0 N-CA-C 108.234 -1.024 . . . . 0.0 108.234 -172.519 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -51.97 112.44 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 -162.149 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 6.4 m -150.44 -58.2 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.368 174.872 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 mm -83.17 -38.34 14.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -67.47 -13.9 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -173.381 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -50.38 -43.57 54.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.375 170.866 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 39.9 tt0 -81.33 -47.54 13.16 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.109 . . . . 0.0 110.374 -176.81 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -67.26 -40.43 86.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 108.312 -169.919 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 22.0 ttmm -65.72 -69.45 0.3 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.252 -170.855 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.3 m -53.34 -31.99 47.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -163.398 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 40.9 m -48.19 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.98 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 18.5 mmt -102.57 -8.91 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -164.8 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.435 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.1 t -90.96 -4.73 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -178.069 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -53.07 -35.38 59.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 179.036 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.8 tmm_? -62.09 -40.42 95.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -97.9 22.62 9.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.068 . . . . 0.0 108.258 -172.618 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -55.33 -31.27 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -177.258 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -53.52 -35.44 60.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.588 1.18 . . . . 0.0 109.316 -179.894 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 mp0 -86.04 -48.33 8.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.283 177.71 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.35 153.63 37.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.272 -165.578 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . 1.5 p90 -87.63 38.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 111.012 -169.532 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.7 tp10 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.249 -153.016 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.0 p . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' ILE . 3.9 m-20 -94.07 -39.01 10.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -176.193 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' ASP . 5.5 tp 38.82 82.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.324 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.94 -26.6 1.61 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.452 1.095 . . . . 0.0 110.987 -179.722 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -60.22 -59.95 4.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 0.0 109.3 -164.462 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.415 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.8 tp -69.93 -33.42 55.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -170.264 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . 0.466 ' HA ' HD11 ' A' ' 30' ' ' ILE . 1.2 p -69.08 -45.93 69.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 110.41 -174.556 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.4 t -53.1 -42.06 65.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.031 -167.488 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.3 tt0 -62.66 -51.32 67.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -175.63 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.3 m -68.62 -37.42 79.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.297 -175.222 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.529 ' HG3' HD13 ' A' ' 30' ' ' ILE . 2.5 mt-30 -61.56 -45.96 91.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 -176.266 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.3 mtt -68.56 -42.95 77.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 111.031 176.253 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 65.0 tt0 -64.64 -53.97 39.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -168.046 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.22 71.62 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.593 -169.7 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.71 92.79 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.083 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.7 p30 -60.51 128.97 39.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 164.33 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 63.49 127.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.307 -158.409 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.7 mt-10 -97.15 8.96 43.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -178.701 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -68.57 128.96 38.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.127 . . . . 0.0 109.208 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.38 -49.98 61.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -177.856 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -90.34 -15.28 31.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -169.352 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -74.53 -71.08 1.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -170.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.4 ' O ' ' C ' ' A' ' 27' ' ' ASP . 93.9 m -79.33 -41.79 27.15 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 -175.356 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' CYS . 65.4 t0 44.95 61.44 2.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.339 164.79 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 7.9 m -132.1 -67.04 0.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.406 179.661 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -83.85 -34.92 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -177.437 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . 0.529 HD13 ' HG3' ' A' ' 14' ' ' GLN . 9.0 tp -64.03 -26.23 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.729 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -52.29 -46.52 65.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.305 -160.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 14.2 tp10 -82.17 -36.65 27.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 110.395 -178.124 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 7.7 t -60.75 -27.09 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 108.284 178.3 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 20.2 ttpp -80.12 -72.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -171.809 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 4.8 m -59.21 -22.54 61.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.434 1.084 . . . . 0.0 110.462 -165.921 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 87.8 p -37.03 -66.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 174.237 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -99.25 -25.27 14.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.403 1.064 . . . . 0.0 110.965 -176.523 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.443 ' O ' HG12 ' A' ' 38' ' ' VAL . 53.5 t -82.48 -4.59 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 -167.103 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 26.9 tp10 -58.42 -34.3 70.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 110.218 167.783 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 43.3 ttm180 -69.49 -35.91 76.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.0 m -96.73 15.49 21.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 108.331 -175.35 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.4 tt0 -55.01 -26.26 35.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.294 -178.26 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -44.66 -56.14 4.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 173.687 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -91.1 -44.74 9.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -169.033 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 16.0 tp10 -56.95 -32.6 66.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.332 178.701 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.7 t80 65.48 26.38 11.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.666 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 178.629 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 9.1 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.525 ' C ' HG23 ' A' ' 6' ' ' ILE . 0.2 OUTLIER 174.68 -45.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.264 -175.047 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.525 HG23 ' C ' ' A' ' 5' ' ' ASP . 0.0 OUTLIER 59.52 17.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.279 173.213 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -153.02 26.71 0.81 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.5 1.125 . . . . 0.0 111.021 -178.657 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -91.68 -39.41 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 0.765 . . . . 0.0 109.297 -167.918 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.2 tp -109.49 -43.53 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 172.55 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 14.6 p -59.99 -46.54 89.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.15 . . . . 0.0 110.455 -167.236 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.4 t -51.84 -45.51 64.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.994 -179.692 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.4 tt0 -68.99 -50.85 45.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.314 -173.251 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -71.21 -28.75 64.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 108.278 -172.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -68.28 -50.64 52.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 15.7 mmt -60.3 -36.47 77.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.99 178.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 12.9 mm100 -63.45 -51.64 64.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 110.237 178.243 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.89 115.53 3.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -177.635 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -173.43 -52.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 170.074 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.1 m120 53.49 49.93 18.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 109.321 -167.362 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 47.2 t -156.14 -52.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -173.517 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 61.09 49.42 5.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 169.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -147.84 119.62 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 174.66 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.87 -36.31 75.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 -177.198 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 18.2 p-10 -82.81 -19.93 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -175.067 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -87.94 -92.93 1.02 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.961 -167.775 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 88.6 m -70.81 -58.02 4.05 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 -166.722 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 52.4 t0 45.07 72.88 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 171.381 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 20.1 m -125.76 -58.67 1.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.394 1.059 . . . . 0.0 110.433 176.456 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.6 tp -86.48 -4.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.329 179.35 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.0 mm -95.22 3.72 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 173.856 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.8 tt0 -51.46 -48.03 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 110.306 177.147 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -79.88 -41.49 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -177.899 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 14.2 m -62.05 -42.03 98.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 1.072 . . . . 0.0 108.289 -174.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt -65.87 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.346 -162.861 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 47.0 m -56.54 -29.85 62.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.45 -164.051 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.4 m -47.45 -59.15 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.979 -179.1 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.9 mmt -96.06 -21.65 17.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 111.052 -174.662 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.552 ' O ' HG12 ' A' ' 38' ' ' VAL . 54.0 t -90.27 3.45 6.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 109.298 -170.59 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 23.8 tp10 -52.21 -47.56 65.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.368 167.314 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 34.4 ttm180 -74.11 -43.96 55.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 173.047 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.8 t -78.83 4.78 13.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.307 -168.865 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 19.2 tt0 -43.84 -31.2 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 160.043 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.3 m-80 -42.9 -42.58 3.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 175.425 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 15.1 tp60 -92.81 -61.91 1.49 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 173.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.2 tp10 -73.83 146.25 44.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -166.342 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 44.6 t80 -75.55 66.9 1.98 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 111.05 171.902 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.1 tp10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 110.284 -178.646 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.5 t . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -176.13 58.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 -161.511 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.1 pt -71.3 -28.57 32.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 109.31 -172.552 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.08 -3.8 48.17 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -161.284 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -71.38 -35.87 71.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 -161.349 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.404 HD12 ' HA ' ' A' ' 9' ' ' ILE . 9.6 tp -88.89 -38.62 11.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -174.9 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 3.9 p -76.99 -18.54 58.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 110.41 -171.146 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -51.28 -38.79 54.73 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 166.008 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.1 tt0 -84.07 -38.35 20.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.318 -176.57 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 31.3 m -73.98 -47.03 40.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.303 -169.762 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 -61.85 -50.54 71.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.597 1.186 . . . . 0.0 110.263 -163.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.4 ptt? -61.56 -24.11 66.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 111.05 -178.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -85.01 -47.86 9.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 110.301 -171.664 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.453 ' CD2' HG21 ' A' ' 29' ' ' ILE . 0.4 OUTLIER -150.41 45.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.622 -172.207 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -129.45 124.17 33.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.239 155.23 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 11.1 p-10 -67.62 143.66 55.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 150.242 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 82.62 -37.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 108.347 169.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 44.6 tt0 73.83 45.26 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 151.824 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -137.86 161.05 37.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -177.585 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -87.31 173.54 9.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.254 160.061 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 23' ' ' ALA . 6.0 p30 36.55 42.04 0.19 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -173.487 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.58 119.44 0.79 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.451 1.095 . . . . 0.0 111.028 179.813 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.5 m 74.18 7.8 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 175.122 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 73.0 m-20 -55.68 113.39 1.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -162.736 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 26.8 m -129.31 -67.6 0.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.61 1.194 . . . . 0.0 110.371 179.145 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.453 HG21 ' CD2' ' A' ' 17' ' ' HIS . 2.6 tp -91.05 -24.26 5.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 -179.642 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.9 tt -64.21 -21.28 28.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 109.329 -179.038 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -56.77 -43.76 81.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.278 -178.825 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -84.98 -44.03 13.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.242 178.716 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 t -65.38 -29.95 70.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 108.243 -168.507 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -78.03 -64.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 17.2 m -56.27 -29.87 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.431 -167.657 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 20.5 m -43.56 -57.06 3.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.965 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.7 mmt -95.54 -23.18 17.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.955 -175.446 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.482 ' O ' HG12 ' A' ' 38' ' ' VAL . 43.9 t -91.98 -0.75 9.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -166.424 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -47.53 -45.24 26.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 174.629 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.31 -14.31 33.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 110.288 -175.082 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 28.5 m -98.9 18.43 17.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.277 177.176 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tm0? -55.0 -29.83 58.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.247 -173.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.2 t30 -46.11 -50.69 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -169.875 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.01 -30.45 16.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -165.51 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.403 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 1.3 tt0 -76.33 -19.82 57.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 176.62 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.403 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 4.4 p90 29.44 60.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 -162.079 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 155.193 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 24.8 tt0 66.41 151.76 0.06 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.47 1.106 . . . . 0.0 110.321 -173.819 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -92.34 46.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.355 174.598 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 61.77 155.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 108.346 -162.49 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -95.25 113.04 24.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 177.85 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -56.92 -33.92 43.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 177.637 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -95.63 38.35 3.14 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.59 1.181 . . . . 0.0 110.987 -170.86 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -79.69 -59.48 2.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 0.784 . . . . 0.0 109.281 -179.19 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.6 tp -96.63 -32.35 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 109.297 -165.528 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 2.5 p -64.14 -41.18 97.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -170.865 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.1 t -51.44 -35.56 40.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.032 -173.158 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -67.41 -39.76 85.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -175.053 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 75.8 m -84.78 -31.03 24.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 108.322 -174.591 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mm-40 -58.14 -51.64 68.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -172.037 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.7 mtt -68.43 -35.3 77.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -175.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -72.89 -56.03 5.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 -168.601 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -144.77 62.89 1.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.157 . . . . 0.0 109.563 -168.79 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.46 98.54 2.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -178.488 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 65.6 m-80 -59.63 118.93 6.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 169.569 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 20' ' ' CYS . 0.1 OUTLIER 67.31 117.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -168.35 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 mp0 -89.91 61.52 5.33 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.267 -174.242 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -143.12 139.59 30.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 -172.781 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.11 175.49 10.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 171.644 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 12.5 p30 47.18 34.94 3.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.219 166.386 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -153.12 -61.22 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.244 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 56.8 m -106.54 26.5 9.84 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.381 -0.97 . . . . 0.0 108.381 176.644 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -69.71 114.46 7.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -157.251 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.1 m -159.51 -61.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.857 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.8 mm -78.81 -39.24 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 177.459 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.8 tt -58.72 -28.48 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 179.316 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.8 -47.58 67.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.272 -167.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 45.2 tp10 -73.77 -40.65 63.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.301 -174.702 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 56.0 m -61.24 -32.97 72.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 108.287 176.851 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 42.5 tttt -80.41 -70.11 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.368 -169.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 9.2 m -53.0 -30.29 34.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.408 -168.333 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 19.4 m -49.81 -69.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.089 . . . . 0.0 110.029 179.817 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.8 mtm -101.29 -13.27 18.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 111.042 -165.886 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.458 ' O ' HG12 ' A' ' 38' ' ' VAL . 92.7 t -92.3 -1.58 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.255 -174.29 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -54.26 -36.05 63.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.292 175.08 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 45.5 ttp180 -64.59 -32.23 73.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.254 176.385 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -97.9 15.65 23.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.308 -174.784 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -47.64 -38.03 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 -177.738 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -51.82 -45.28 63.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.295 -178.462 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 65.2 tt0 -82.55 -43.14 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -176.749 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -23.8 64.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.306 -169.847 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 25.7 t80 54.86 69.87 0.68 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 111.06 -174.47 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -72.38 97.59 2.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.335 -164.639 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.1 m 69.89 -59.52 0.5 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 -171.515 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -159.27 -48.57 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 162.552 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -134.49 -54.69 0.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.46 1.1 . . . . 0.0 109.319 164.707 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.52 -69.98 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.491 1.119 . . . . 0.0 110.95 173.123 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 27.4 t -63.79 -34.45 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.41 0.712 . . . . 0.0 110.016 177.216 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 25.9 m -70.93 74.91 0.63 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.346 166.725 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.6 m -79.78 71.28 6.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.078 . . . . 0.0 110.378 -172.233 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 40.6 tp -78.42 118.8 20.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 174.717 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -57.56 -66.16 3.04 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.03 -175.334 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 81.42 2.22 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.487 1.783 . . . . 0.0 110.994 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.275 -178.431 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 pt20 -156.53 84.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.282 178.814 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -153.48 176.56 11.89 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 -171.318 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.25 155.25 1.03 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.33 172.049 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -77.42 113.05 14.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.237 166.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.1 tt -43.27 145.44 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 169.23 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 107.62 5.5 33.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.929 175.903 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -70.98 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 0.77 . . . . 0.0 109.378 -167.512 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.413 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.8 tp -79.39 -28.78 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -173.43 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 33.9 p -70.76 -19.61 62.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.463 -169.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.6 t -49.02 -39.92 28.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.975 171.852 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 50.9 tt0 -78.3 -54.19 6.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 177.45 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.2 m -60.81 -36.86 80.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 108.321 -165.504 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 76.7 mt-30 -66.24 -29.52 69.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -172.702 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.9 mtt -91.62 -8.45 47.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.037 -179.006 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -90.07 -49.44 6.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.382 -166.076 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -156.89 43.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.578 -166.207 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 27.7 mtpt -127.82 160.23 32.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 172.727 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.7 m-80 -122.43 36.98 4.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 168.302 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 80.9 m -150.62 -45.03 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 108.321 -164.279 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 71.52 35.64 1.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 164.795 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -148.9 153.14 37.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 178.505 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -72.29 -51.23 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.276 -173.661 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.1 p30 -75.41 -30.09 59.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.474 1.108 . . . . 0.0 109.323 -178.251 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.01 118.78 4.7 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -175.373 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 28.8 m 60.36 52.41 4.82 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -177.799 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -77.14 68.84 3.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -176.21 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.5 m -113.57 -63.91 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.614 1.196 . . . . 0.0 110.393 -175.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.6 tp -77.27 -31.01 17.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -178.343 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 2.5 tt -78.62 -7.83 10.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.079 . . . . 0.0 109.261 -170.428 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -46.86 -55.33 8.16 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.57 1.169 . . . . 0.0 110.242 173.851 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tp10 -83.14 -41.4 18.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -176.391 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.6 t -63.7 -30.33 71.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -172.157 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.9 ttpm? -79.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 175.472 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 92.8 m -61.67 -22.91 65.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.388 -164.031 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 11.7 m -48.39 -66.17 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.936 177.583 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 11.2 mtm -101.4 -7.41 22.94 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -170.703 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.501 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.3 t -96.07 0.14 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.225 176.665 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -48.68 -57.63 5.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.815 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -63.88 -22.77 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.593 1.183 . . . . 0.0 110.286 -178.126 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 38.4 t -103.87 15.67 28.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 108.327 -170.778 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.6 pt20 -62.32 -18.2 60.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.278 -171.352 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.3 t30 -45.97 -41.04 11.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.332 174.53 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 22.7 mm100 -90.35 -32.31 16.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 -172.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.4 OUTLIER -78.96 -16.1 57.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.226 -177.098 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.3 p90 30.7 79.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.994 -162.739 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.7 pm0 -56.97 140.64 48.17 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -175.808 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 83.0 p -165.4 52.77 0.11 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 -178.506 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -155.91 156.09 33.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -176.432 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -162.78 -56.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 -176.13 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.14 -55.95 5.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.578 1.174 . . . . 0.0 110.968 177.69 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.4 t 81.06 -59.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 0.0 109.964 165.923 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 8.9 t -140.33 24.22 2.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.559 1.162 . . . . 0.0 110.413 173.28 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 36.3 m -102.12 -50.73 3.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.363 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 69.1 tp -74.34 -51.15 15.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.337 178.915 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -108.16 -176.19 22.08 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 172.815 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 -27.1 10.22 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.453 1.765 . . . . 0.0 110.993 176.638 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 169.912 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -64.44 146.37 54.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 110.323 178.678 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -97.07 -33.43 11.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.161 . . . . 0.0 109.238 177.244 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -151.12 -83.44 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 168.753 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -164.61 91.28 0.57 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.38 1.05 . . . . 0.0 109.323 -171.477 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 13.6 tt -66.68 -31.6 54.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.325 168.101 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.08 44.4 1.53 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -167.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 15.8 p-10 -91.81 -44.35 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 0.0 109.311 178.428 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.428 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.9 tp -101.54 -38.45 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -173.167 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.9 p -69.15 -24.63 64.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 -172.165 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.2 t -52.72 -33.94 50.18 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 171.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -85.14 -52.18 6.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.092 . . . . 0.0 110.255 179.052 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 51.7 m -60.45 -35.61 76.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 108.317 -170.157 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -61.79 -31.33 71.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.271 -174.336 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.3 mmt -80.09 -23.37 41.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 111.049 -174.874 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 52.1 mt-30 -83.8 -49.59 8.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.351 -164.848 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.447 ' CD2' HG21 ' A' ' 29' ' ' ILE . 0.2 OUTLIER -151.02 74.93 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -159.505 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.8 mmpp? -146.57 159.6 43.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 -172.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 21.9 m120 -102.15 -39.28 7.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 147.651 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.6 m -77.66 -54.12 6.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 108.275 -164.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 73.73 44.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.249 -174.815 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -151.67 157.62 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -178.68 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.88 -48.71 62.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -174.188 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.0 p30 -97.81 -17.29 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.343 -168.714 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.13 -70.23 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -166.724 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 20.7 m -84.57 -55.31 4.2 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 173.647 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.0 t70 48.56 46.65 20.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.19 . . . . 0.0 109.364 -177.23 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 13.2 m -96.68 -63.31 1.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 177.352 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.447 HG21 ' CD2' ' A' ' 17' ' ' HIS . 0.9 OUTLIER -83.97 -33.19 9.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.241 174.807 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 15.0 mt -69.51 -18.62 22.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.251 -171.575 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -58.05 -37.5 74.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.142 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -92.94 -44.94 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 176.568 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.2 t -56.94 -33.14 66.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.357 -173.824 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -71.95 -66.23 0.67 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 177.219 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 94.0 m -53.27 -35.65 60.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -165.192 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 4.5 m -44.82 -66.29 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.562 1.164 . . . . 0.0 109.955 -178.563 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 14.5 mtm -104.95 -0.99 26.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 111.03 -167.051 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.522 ' O ' HG12 ' A' ' 38' ' ' VAL . 80.3 t -98.97 2.84 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.33 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -49.36 -38.84 29.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 176.143 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.88 -19.57 61.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 110.329 -175.479 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.5 t -119.07 34.05 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 108.301 174.882 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -58.72 -24.13 60.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.314 -178.528 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 23.6 t-20 -52.45 -47.88 66.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 172.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 51.0 tt0 -78.39 -30.89 48.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -164.877 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.421 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 5.3 pt-20 -83.51 -11.05 57.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 110.279 -179.641 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.421 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.4 p90 29.82 76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -166.716 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.75 -25.66 63.23 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 -175.214 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.5 t -156.59 133.58 10.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.981 169.604 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -100.2 -3.97 30.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 164.578 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.02 -32.36 18.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -175.853 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -150.72 -177.32 24.51 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.554 1.159 . . . . 0.0 110.952 176.78 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 46.9 m -76.55 71.34 3.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 0.805 . . . . 0.0 110.07 -178.226 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 54' ' ' THR . 5.0 p 51.69 -176.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.425 -177.849 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . 0.418 ' C ' ' O ' ' A' ' 53' ' ' THR . 4.8 t 34.69 46.8 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.412 -175.441 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.8 tt -158.73 94.81 1.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 179.158 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 143.58 -70.48 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 172.351 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 164.78 32.68 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 0.0 110.999 177.357 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 45.9 mm-40 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 110.321 177.335 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.2 p30 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -71.06 158.12 37.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.338 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -114.76 0.8 13.95 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.402 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p -176.28 -46.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 108.31 -169.668 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.5 m-20 -157.98 -47.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.412 1.07 . . . . 0.0 109.265 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.6 tp -29.59 -52.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 -98.618 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.36 50.46 4.24 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -166.049 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 11.7 t30 -99.06 -56.95 2.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.408 0.711 . . . . 0.0 109.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.9 tp -87.44 -35.68 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -174.036 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 16.5 p -73.27 -35.7 66.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.608 1.192 . . . . 0.0 110.435 -169.169 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 44.9 t -51.67 -41.45 61.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.444 1.09 . . . . 0.0 110.011 -166.732 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -71.45 -45.36 62.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 0.0 110.326 -177.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 65.9 m -68.06 -32.82 73.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 108.302 -172.078 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 40.4 mm-40 -61.02 -37.56 82.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 110.294 -177.102 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 24.0 mmt -80.81 -36.32 31.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.946 176.62 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.8 tp-100 -63.47 -52.37 61.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.281 -170.19 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.45 64.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.558 -168.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -172.96 63.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.242 -167.295 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.5 p-10 -60.62 -23.84 65.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -176.19 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 42.6 t -63.83 -38.79 92.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 108.269 176.014 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 51.7 tt0 57.21 58.88 3.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.56 1.162 . . . . 0.0 110.299 175.072 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 48.4 m-20 -152.99 158.27 41.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.301 -178.016 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -129.62 31.59 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 -175.442 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -162.63 38.08 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 -173.179 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.27 -70.67 0.04 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.8 m -91.0 45.26 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 -166.677 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -84.87 64.78 8.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 0.0 109.248 -158.397 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.0 m -107.58 -61.46 1.56 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.594 1.184 . . . . 0.0 110.35 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -79.65 -34.98 16.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.27 -172.289 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . 0.422 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.6 tp -66.75 -20.74 27.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.249 -177.221 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.63 -50.32 24.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.581 1.175 . . . . 0.0 110.303 -171.562 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -76.59 -29.82 56.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.297 -174.147 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 9.1 t -74.12 -26.31 60.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.302 178.32 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 30' ' ' ILE . 17.1 ttmm -91.49 -70.01 0.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -165.194 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.6 m -56.13 -29.06 60.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.403 -165.367 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.5 m -49.04 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.907 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 30.7 mmt -96.12 -21.1 18.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 110.947 -169.793 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.451 ' O ' HG12 ' A' ' 38' ' ' VAL . 67.6 t -85.81 -4.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -175.257 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -46.96 -48.84 21.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 169.835 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.02 -19.54 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.257 -175.524 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.5 t -106.34 22.83 15.12 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.547 1.154 . . . . 0.0 108.317 -176.394 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 60.4 tt0 -50.49 -27.59 6.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 173.15 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -43.96 -51.28 7.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.264 177.344 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -84.12 -50.75 7.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.362 -171.003 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 52.0 tp10 -71.22 -32.4 68.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -169.832 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 8.7 t80 51.72 48.34 23.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.401 1.063 . . . . 0.0 111.023 -156.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 50.6 tp10 -52.22 141.9 17.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.27 174.291 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 34.3 t -68.15 85.95 0.26 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.005 -178.6 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -147.57 139.73 24.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.289 169.646 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -156.76 45.27 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.332 -179.041 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -74.03 -47.72 17.95 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.62 1.2 . . . . 0.0 110.916 171.553 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 22.7 t -158.43 49.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 0.759 . . . . 0.0 110.018 171.633 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.6 t -152.79 148.22 26.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 -173.434 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER 70.16 145.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.44 169.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.8 tt -92.32 79.53 5.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 173.437 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 171.98 99.64 0.12 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.456 1.098 . . . . 0.0 110.965 -167.49 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 73.23 4.44 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.54 1.81 . . . . 0.0 111.013 179.064 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -176.137 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 30.5 m-20 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -140.16 126.49 20.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.283 179.149 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -167.71 -52.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.282 175.344 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -157.74 149.09 21.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 108.285 -175.028 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 39.9 m-20 -66.99 94.21 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.268 170.159 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 8.7 pt -49.22 142.83 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.285 179.006 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 102.58 25.31 7.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.45 1.094 . . . . 0.0 111.036 -163.043 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 16.9 p-10 -85.66 -39.79 16.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 0.778 . . . . 0.0 109.275 -175.178 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 7.0 tp -108.36 -37.81 3.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 170.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -34.17 76.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -165.155 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.0 t -51.91 -37.66 53.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.984 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.0 tt0 -65.4 -36.53 84.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.229 -175.458 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 84.2 m -83.32 -35.54 25.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 108.277 -176.828 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -65.04 -48.59 73.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -173.452 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 21.0 ptm -69.52 -21.94 63.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.041 -176.155 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.1 mt-30 -81.44 -66.03 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -174.663 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -136.44 61.66 1.63 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 109.615 -160.256 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -132.24 144.32 50.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 171.466 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -72.07 -31.69 66.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 171.918 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 16.0 p -144.66 128.18 17.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.425 1.078 . . . . 0.0 108.349 171.275 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.5 mp0 -60.5 -29.27 68.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 110.289 -170.557 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -51.13 131.53 27.54 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -170.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.46 -41.33 96.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -172.733 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -81.69 -22.77 37.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 -172.663 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -75.29 -69.87 1.34 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 0.0 111.008 -165.284 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 81.4 m -106.04 47.81 0.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 -169.656 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -72.49 99.96 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -167.197 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 18.3 m -140.17 -61.48 0.52 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 110.347 170.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.4 tp -71.25 -33.31 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -176.506 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 10.7 tt -65.17 -22.17 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -168.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 50.4 tt0 -53.96 -42.75 69.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -172.83 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -78.96 -26.05 43.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.085 . . . . 0.0 110.288 -174.462 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 88.9 m -83.25 -29.14 28.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -176.762 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.415 ' HG3' ' HZ2' ' A' ' 34' ' ' LYS . 20.8 ttmm -81.0 -77.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.162 . . . . 0.0 109.246 -166.066 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 23.0 m -63.59 -18.5 63.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 110.422 -160.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 65.0 m -49.65 -67.02 0.3 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.925 171.707 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.1 mtm -105.07 -12.27 16.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 111.05 -165.758 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.406 ' O ' HG12 ' A' ' 38' ' ' VAL . 70.6 t -92.01 -6.95 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -172.29 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -54.5 -40.02 68.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.317 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 6.0 tmm_? -66.17 -33.96 76.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 178.227 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 17.1 t -99.81 17.95 19.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -170.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -66.06 -13.05 59.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 57.6 t30 -56.76 -30.67 63.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 176.434 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -104.43 -57.02 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.316 -178.806 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 17.7 tp10 -53.34 147.28 10.66 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 176.791 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 4.6 p90 -103.22 63.83 0.82 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.041 -179.004 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.5 tp10 -56.35 -44.5 80.16 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -178.406 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 16.5 t 58.26 -79.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.976 -167.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.09 71.83 9.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -169.499 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -85.45 162.06 19.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.367 174.907 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 89.96 -54.62 3.67 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.452 1.095 . . . . 0.0 110.969 174.643 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 62.6 p -68.55 -46.2 70.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 0.746 . . . . 0.0 109.978 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 t -97.45 -4.1 38.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.583 1.177 . . . . 0.0 110.408 -174.308 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 53.7 m -57.01 125.91 24.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 110.474 178.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.7 tt -90.5 86.07 6.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 -171.687 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 138.48 -76.33 0.35 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 171.21 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 66.74 6.05 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.527 1.803 . . . . 0.0 111.009 165.729 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 20.8 tt0 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.332 -169.165 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -102.22 11.79 37.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 173.916 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -167.41 -169.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.367 -167.462 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -39.89 138.53 0.77 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 108.297 167.134 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.55 122.39 17.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.351 -174.642 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 17.1 tt -52.26 -33.68 17.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.296 173.207 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.2 32.92 6.19 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 -175.486 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 23.3 t30 -77.13 -62.95 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 0.762 . . . . 0.0 109.306 174.434 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 10.4 tp -94.27 -34.12 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.105 . . . . 0.0 109.252 -171.01 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.0 p -70.13 -41.63 73.66 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.588 1.18 . . . . 0.0 110.418 -172.105 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.9 t -52.46 -41.76 63.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.069 -165.836 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -65.18 -48.33 73.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.361 -177.721 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 73.9 m -69.2 -32.24 71.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 108.3 -173.755 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -58.54 -36.21 73.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.289 -175.588 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 68.9 mtm -90.54 -41.0 11.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 178.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 64.9 tt0 -62.73 -47.86 81.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 110.321 -168.91 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -154.83 58.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.634 -170.77 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.34 83.32 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.362 174.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -76.18 64.96 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -175.384 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 19.0 t -174.8 -44.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 108.319 -166.681 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 68.35 49.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 155.477 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 -146.75 136.14 22.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 177.9 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -91.3 55.83 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -176.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -174.8 -51.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 178.64 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -82.39 155.67 34.45 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 173.003 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.0 m 55.55 50.43 14.58 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -177.673 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -81.54 64.8 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 -172.109 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.4 m -114.4 -59.33 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.401 -173.732 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 mm -89.36 -41.61 13.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.2 tt -61.41 -19.84 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 178.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -49.94 -41.52 46.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.426 1.079 . . . . 0.0 110.252 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.9 tt0 -82.53 -48.65 10.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 110.29 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 59.7 m -60.27 -36.22 77.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 -173.792 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 15.0 ttmm -68.64 -77.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.271 -171.593 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.9 m -61.49 -22.42 65.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 -160.357 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.2 m -48.63 -65.68 0.53 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 177.528 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.3 mmt -102.94 -10.44 19.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 -169.053 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.437 ' O ' ' CG1' ' A' ' 38' ' ' VAL . 5.0 t -79.78 -3.93 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -177.38 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -37.92 -55.69 1.19 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.253 171.513 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 31.6 ptt-85 -86.66 -16.79 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 110.305 -173.713 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 3.0 m -95.47 7.02 47.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 108.334 -177.644 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 54.5 tt0 -51.52 -34.44 36.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 -179.369 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -51.53 -45.35 62.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.779 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 37.8 tp60 -91.6 -38.9 12.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -170.013 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.0 tm-20 -77.78 -27.88 50.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 110.276 -174.508 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 24.8 t80 53.23 58.86 4.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.163 . . . . 0.0 111.057 -162.834 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -50.06 139.79 13.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.192 157.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 17.4 t -151.95 -59.48 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.428 1.08 . . . . 0.0 110.022 179.038 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -152.0 107.77 3.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -155.77 -68.44 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.096 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -102.28 -165.06 26.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.52 1.138 . . . . 0.0 111.064 -168.589 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 88.2 p -63.67 -55.09 26.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 0.79 . . . . 0.0 110.008 -179.1 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.5 m -90.72 54.22 2.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 110.372 -164.6 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.2 t -87.7 146.87 25.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.386 -170.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 61.7 tp -135.0 120.06 18.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -173.598 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 73.23 80.1 0.46 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.593 1.183 . . . . 0.0 110.994 177.179 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 96.16 1.0 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.495 1.787 . . . . 0.0 111.004 176.79 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.342 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.408 ' H2 ' ' H ' ' A' ' 2' ' ' GLN . 7.5 p-10 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.408 ' H ' ' H2 ' ' A' ' 1' ' ' ASP . 3.9 tp-100 -138.88 32.69 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.346 176.604 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -170.53 -47.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.323 -174.318 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 3.3 p -155.19 168.78 25.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 108.224 178.488 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 15.8 m-20 -78.06 75.91 4.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 109.328 -169.242 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -68.72 -35.75 71.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -178.323 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.17 37.31 3.73 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.453 1.096 . . . . 0.0 111.012 -169.308 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 25.7 t-20 -77.21 -60.55 2.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 0.792 . . . . 0.0 109.272 178.877 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.4 tp -97.39 -37.15 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 -168.534 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 19.5 p -71.69 -27.04 62.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.46 -168.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.1 t -49.88 -45.09 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.045 -179.316 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -84.73 -45.68 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 -178.713 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -67.46 -27.39 66.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 108.356 -166.02 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 83.8 mt-30 -64.7 -39.74 94.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 110.266 177.341 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.9 mtt -75.52 -27.44 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.993 -176.488 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 48.2 mm-40 -70.13 -52.7 21.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.239 -173.378 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -162.82 80.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.529 -167.4 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.404 ' O ' ' CB ' ' A' ' 19' ' ' ASN . 3.7 tmtm? -164.4 -55.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -169.324 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.404 ' CB ' ' O ' ' A' ' 18' ' ' LYS . 17.3 t-20 82.11 -58.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 166.438 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 28.6 p -72.52 -19.24 61.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.421 1.076 . . . . 0.0 108.271 -177.049 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 67.9 22.02 8.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.277 167.09 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -99.96 169.45 9.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.6 1.188 . . . . 0.0 109.361 -174.345 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -138.39 33.81 2.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 167.409 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -172.61 41.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -161.916 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -173.77 -70.49 0.05 OUTLIER Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -175.445 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 65.9 m -72.16 -54.43 9.72 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.241 -1.022 . . . . 0.0 108.241 -175.743 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.8 t70 43.18 43.82 4.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 176.22 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 17.7 m -100.62 -59.29 1.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 110.372 -179.687 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.7 mm -92.22 -39.58 11.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.358 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -73.27 -7.8 10.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -175.452 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -44.79 -47.18 10.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.439 1.087 . . . . 0.0 110.264 176.582 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -90.25 -43.87 10.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 179.394 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.7 t -68.64 -20.92 64.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.278 -166.426 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.81 -69.35 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.276 179.031 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 37.8 m -62.79 -16.82 59.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.392 -167.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . 0.416 ' OG ' ' N ' ' A' ' 37' ' ' MET . 82.8 p -33.15 -71.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.976 167.18 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.416 ' N ' ' OG ' ' A' ' 36' ' ' SER . 26.2 mmt -96.78 -30.11 13.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 111.038 -178.058 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.421 ' O ' HG12 ' A' ' 38' ' ' VAL . 67.4 t -81.8 -4.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -160.765 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -47.73 -41.22 22.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 169.407 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.8 tmm_? -61.67 -42.39 98.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.247 177.042 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 35.8 t -100.17 19.21 16.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.506 1.129 . . . . 0.0 108.313 -169.741 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -60.86 -18.73 57.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.251 174.453 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 12.7 t30 -50.39 -43.57 54.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 170.522 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 43.1 tt0 -96.48 -47.93 5.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.33 -174.48 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 8.8 tp10 -74.33 149.76 40.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 -176.683 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -78.54 -0.52 29.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -164.716 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -50.61 138.29 18.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -177.153 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 77.7 p -97.97 -55.83 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.969 164.583 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -157.73 -56.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 109.282 172.256 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -106.11 -53.54 2.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 165.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.89 38.91 75.66 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.1 . . . . 0.0 110.987 169.303 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.413 ' O ' ' N ' ' A' ' 54' ' ' THR . 32.3 t -56.37 -44.08 79.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 0.758 . . . . 0.0 110.015 -178.592 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 90.4 m 68.25 -77.81 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 170.916 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 52' ' ' SER . 6.5 p -81.99 -39.78 23.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 0.0 110.434 -170.136 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 9.4 mp -90.74 166.2 13.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -65.59 -174.79 5.13 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 175.258 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 74.56 4.02 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.471 1.774 . . . . 0.0 110.947 -171.466 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 3.9 pt20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 175.109 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.9 p-10 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 84.2 mt-30 -81.58 -19.71 41.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 177.291 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -164.08 172.61 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 -176.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 42.2 t -53.02 133.94 38.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 108.371 179.066 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.1 t0 -66.64 100.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 -163.308 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.4 tt -61.83 -36.55 74.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 174.794 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.86 28.79 13.88 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -159.621 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -79.33 -34.24 42.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 0.766 . . . . 0.0 109.341 179.641 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -106.65 -40.13 5.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 -163.357 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -69.98 -20.39 63.3 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 42.8 t -44.41 -40.48 5.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.984 171.719 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -77.77 -55.47 5.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.266 179.817 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.2 m -63.27 -35.97 82.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 108.334 -164.023 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.2 mm-40 -58.77 -40.93 85.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 110.263 -172.228 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.7 mtm -89.18 -33.94 16.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.031 -179.35 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 66.3 tt0 -66.46 -48.03 71.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.245 -171.094 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -158.59 75.33 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.574 -171.43 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -157.01 -63.53 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -177.491 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.6 t30 59.91 168.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 -159.108 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.2 m 78.56 -51.81 0.47 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 108.311 -178.42 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 77.92 40.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 168.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -146.17 154.65 42.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -178.058 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.58 -49.67 45.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -176.371 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 19.9 p-10 -82.28 -37.17 26.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.092 . . . . 0.0 109.266 -176.068 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.92 117.93 10.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 -177.58 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.1 m 69.16 21.47 7.2 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.352 -0.981 . . . . 0.0 108.352 174.221 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.9 t70 -51.08 114.47 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -174.318 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -154.49 -59.35 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 172.018 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -81.41 -43.33 20.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.227 -176.6 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 8.0 tt -63.38 -20.15 25.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -175.448 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -58.28 -37.72 75.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.243 177.664 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -91.32 -45.92 8.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.132 . . . . 0.0 110.335 177.762 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.4 t -59.69 -44.54 93.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 108.301 -171.753 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.3 ttmm -61.58 -65.01 0.76 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.099 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 48.2 m -58.71 -24.25 61.12 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.452 -163.645 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 47.1 m -50.24 -67.41 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 177.346 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -97.3 -14.66 21.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.171 . . . . 0.0 110.968 -169.912 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.441 ' O ' HG12 ' A' ' 38' ' ' VAL . 95.5 t -87.12 -3.21 8.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.418 1.073 . . . . 0.0 109.266 177.067 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -52.8 1.76 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 176.611 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.81 -10.12 57.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.339 -169.594 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 71.5 m -107.27 15.48 25.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.365 1.041 . . . . 0.0 108.34 178.427 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -63.5 -11.97 28.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.257 -175.194 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -39.27 -47.2 1.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.292 166.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 17.5 tp60 -88.38 -45.15 10.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 -172.11 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -73.3 -25.14 60.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.282 -169.443 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.8 t80 47.26 76.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -170.544 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.0 pp20? -63.65 -20.29 65.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 -176.029 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 23.2 t 66.03 -169.78 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.011 161.856 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -74.74 76.46 2.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -179.755 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -145.88 -61.13 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 177.602 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 62.4 42.86 99.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.505 1.128 . . . . 0.0 111.011 -177.734 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 94.2 p -52.32 -46.33 65.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.56 0.8 . . . . 0.0 110.021 -177.293 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 23.5 m -117.72 65.56 0.74 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.093 . . . . 0.0 110.377 164.624 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 19.7 m 67.4 156.96 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.398 172.706 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 47.9 tp -71.69 -63.27 1.16 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 0.0 109.357 176.753 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 48.55 75.53 0.19 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.49 1.119 . . . . 0.0 110.941 -178.4 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -13.16 21.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.523 1.802 . . . . 0.0 110.99 -166.897 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 24.4 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 110.354 171.404 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 59.5 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 58.54 32.1 21.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.279 178.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -161.98 80.29 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 176.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 67.86 164.83 0.23 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 108.348 175.917 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -81.23 74.48 8.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.338 176.162 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.9 tp -43.1 116.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 169.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.31 1.51 41.11 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 165.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -69.83 -30.22 67.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 0.779 . . . . 0.0 109.31 -176.328 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.446 HD11 ' O ' ' A' ' 33' ' ' CYS . 0.0 OUTLIER -90.15 -37.08 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -173.859 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . 0.431 ' O ' ' N ' ' A' ' 13' ' ' CYS . 37.3 p -68.4 -39.54 81.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.49 -170.733 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 t -46.01 -37.71 6.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.974 -172.147 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 56.8 tt0 -71.02 -41.08 71.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 10' ' ' THR . 52.1 m -75.62 -35.55 60.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 108.36 -169.634 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.7 mm100 -46.97 -73.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.334 -167.6 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 67.0 mtt -75.53 -11.61 60.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -162.407 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -66.98 -36.76 82.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 110.29 178.78 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -166.43 62.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.392 1.058 . . . . 0.0 109.674 -169.602 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.439 ' HZ1' ' H ' ' A' ' 28' ' ' THR . 12.8 mtpp -136.55 149.84 48.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 166.744 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -95.96 -16.65 21.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.408 1.068 . . . . 0.0 109.316 170.579 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.8 p -141.02 126.15 18.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.259 167.162 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -69.5 -17.77 63.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.229 -169.715 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -61.52 117.38 5.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 176.774 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.48 -53.58 45.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.276 -169.576 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -72.64 -28.6 62.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 109.267 -174.307 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -60.35 -59.69 9.89 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 -171.695 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.415 ' O ' ' C ' ' A' ' 27' ' ' ASP . 99.5 m -89.97 -43.03 10.83 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -177.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.415 ' C ' ' O ' ' A' ' 26' ' ' CYS . 6.3 p-10 38.23 47.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.322 -178.393 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.439 ' H ' ' HZ1' ' A' ' 18' ' ' LYS . 18.7 m -90.15 -70.69 0.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.422 -174.665 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -95.5 -29.7 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -178.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -10.22 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 109.266 -175.802 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -38.5 -49.71 1.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 169.046 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -88.73 -31.33 18.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 -169.182 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.446 ' O ' HD11 ' A' ' 9' ' ' ILE . 3.0 t -69.79 -36.5 75.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.235 -179.02 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.458 ' HG3' HG21 ' A' ' 38' ' ' VAL . 31.1 ttpt -71.39 -70.64 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -168.653 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.56 -21.89 64.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.395 -161.734 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 50.6 m -41.79 -61.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 173.55 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.3 mmt -98.85 -18.5 17.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 -174.45 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.458 HG21 ' HG3' ' A' ' 34' ' ' LYS . 40.2 t -92.43 -4.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.221 -170.354 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -45.02 -49.42 11.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -177.895 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 40.4 ttm180 -66.55 -30.57 70.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.345 -176.486 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -100.4 21.88 12.49 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 108.353 -173.857 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -50.32 -30.14 11.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.243 179.062 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.7 t30 -59.75 -48.78 80.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 179.419 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 85.4 mm-40 -79.46 -35.54 40.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -165.568 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.432 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -81.0 -3.57 52.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 175.876 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.432 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 2.1 p90 30.45 80.43 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 0.0 110.955 -163.618 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -61.11 129.84 43.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 110.395 -174.594 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 50.7 m -166.07 53.33 0.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.979 -173.359 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -66.74 137.9 57.0 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.479 1.112 . . . . 0.0 109.252 -174.581 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -79.54 -32.37 42.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 1.066 . . . . 0.0 109.283 -174.138 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -68.25 -30.61 73.69 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.029 169.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 50.4 m 57.44 42.77 24.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.775 . . . . 0.0 110.035 172.094 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.419 HG23 ' O ' ' A' ' 53' ' ' THR . 1.8 t -148.33 102.4 3.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 172.139 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.4 t -156.87 179.65 9.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.401 -172.204 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 8.4 mp -76.44 71.92 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.155 . . . . 0.0 109.289 174.526 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -172.35 -162.02 23.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.438 1.086 . . . . 0.0 110.974 -171.668 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -13.21 21.54 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.018 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.162 . . . . 0.0 110.316 178.789 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 51.4 p30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.47 -18.25 62.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.559 1.162 . . . . 0.0 110.292 -177.632 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -96.53 -49.25 5.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 175.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -158.82 -81.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 108.314 171.811 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.69 110.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.383 -170.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 27.7 pt -69.68 -25.66 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 175.052 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.18 40.31 2.46 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.933 -168.067 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -94.34 -35.21 12.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.413 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.7 tp -102.96 -41.53 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 -175.663 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 20.1 p -71.21 -20.01 62.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.401 -172.348 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.3 t -50.44 -38.89 45.88 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.577 1.173 . . . . 0.0 109.978 169.853 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.3 tt0 -80.5 -52.43 7.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.255 177.07 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 34.5 m -60.57 -41.59 94.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 108.217 -165.174 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -60.17 -44.7 94.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.33 -172.559 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 26.5 mmt -78.32 -33.8 49.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 -179.049 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 7.9 tp-100 -71.54 -51.29 24.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.292 -169.892 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -152.46 63.17 0.81 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 -168.612 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.44 ' HZ1' ' H ' ' A' ' 29' ' ' ILE . 0.2 OUTLIER -162.32 -63.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 -177.374 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.1 m120 57.7 177.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.351 -159.189 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 81.58 -44.93 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.47 1.107 . . . . 0.0 108.249 175.089 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.2 tt0 66.46 52.22 1.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.265 162.722 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.0 m-20 -140.52 116.13 10.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -176.163 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -86.83 62.75 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.594 1.184 . . . . 0.0 109.236 178.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -176.38 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.286 -178.08 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -80.19 -55.33 3.53 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.578 1.174 . . . . 0.0 111.0 -171.326 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 18.2 m -91.3 60.09 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -171.05 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.4 p-10 -83.11 100.72 10.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 109.355 -173.719 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -152.39 -66.22 0.17 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.564 1.165 . . . . 0.0 110.362 168.165 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.44 ' H ' ' HZ1' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -82.87 -36.57 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.583 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 12.4 tt -69.8 -20.03 23.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 -174.648 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -55.44 -49.23 72.99 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -86.22 -40.62 15.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -176.798 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.5 t -63.36 -30.98 72.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -175.804 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -76.18 -60.84 2.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 176.267 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 21.0 m -52.94 -33.3 50.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.379 -171.063 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 13.9 m -41.97 -64.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.102 -177.313 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 26.3 mmt -96.42 -29.92 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -173.083 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.409 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.5 t -80.62 -6.96 10.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.61 1.194 . . . . 0.0 109.335 -169.307 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -38.84 -48.95 1.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 110.35 167.018 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.5 ppt_? -84.42 -10.52 57.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -169.875 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 39.4 m -111.74 18.59 18.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 108.339 175.707 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -59.81 -21.74 61.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -175.69 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -45.15 -39.1 5.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.298 176.497 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -87.82 -52.28 5.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.279 179.673 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 11.0 tt0 -58.42 129.92 44.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.251 -172.629 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 62.7 t80 -71.67 67.05 0.54 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 110.975 164.734 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.9 tt0 -77.2 71.61 3.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -174.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.8 p 56.19 30.42 16.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 110.009 -174.253 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.78 52.24 2.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -168.307 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -82.79 -37.59 24.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 0.0 109.323 -166.018 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -62.73 -36.55 93.47 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.407 1.067 . . . . 0.0 110.94 -179.834 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.0 p -72.22 -37.7 69.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 0.796 . . . . 0.0 110.045 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 29.2 m -66.61 116.33 7.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -175.831 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 10.5 m 56.23 47.23 19.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.417 -175.72 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.9 tt -64.29 -39.5 94.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 172.297 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -177.36 -175.02 44.26 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.541 1.151 . . . . 0.0 110.975 179.862 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.93 160.66 40.07 Favored 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.576 1.83 . . . . 0.0 110.974 178.181 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 49.0 tp60 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.59 1.181 . . . . 0.0 110.287 -179.073 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.0 pt20 -164.54 160.69 20.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.566 1.166 . . . . 0.0 110.322 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.7 p-10 -172.28 -43.39 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.346 -178.299 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 p -118.33 -58.72 1.96 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 108.369 178.259 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 6' ' ' ILE . 4.0 m-20 -157.12 -65.25 0.1 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.3 -174.594 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 5' ' ' ASP . 9.7 tt 30.74 56.63 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -163.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 168.64 42.14 0.03 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.474 1.108 . . . . 0.0 110.998 168.279 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -98.49 -54.63 2.98 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.482 0.754 . . . . 0.0 109.25 -173.635 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.402 HD12 ' HA ' ' A' ' 9' ' ' ILE . 8.4 tp -102.05 -31.92 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.071 . . . . 0.0 109.274 -170.114 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 9.9 p -65.95 -39.56 90.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.377 -173.689 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 46.0 t -52.19 -37.09 53.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 0.0 109.996 -173.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.0 tt0 -71.67 -27.9 63.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 -174.009 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 72.6 m -92.26 -33.89 14.47 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.457 1.098 . . . . 0.0 108.301 -175.47 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.2 mm-40 -55.75 -52.42 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -164.195 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 90.5 mtp -74.98 -30.34 61.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.591 1.182 . . . . 0.0 111.007 -175.192 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 2.7 mp0 -82.66 -41.75 19.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.324 -161.883 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -153.57 56.19 0.75 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 109.691 -176.763 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.66 100.0 2.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 177.136 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -58.18 139.23 55.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 84.23 -35.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 108.267 164.759 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 82.73 55.51 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 149.647 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 43.3 p-10 -148.76 157.66 43.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -176.69 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -92.73 -22.67 19.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -176.1 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 5.5 p-10 -84.31 -14.93 48.33 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.101 . . . . 0.0 109.362 -169.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -151.06 -179.04 26.45 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -173.139 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 60.0 m 58.08 24.87 11.7 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 175.589 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.2 p-10 -85.41 70.55 10.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 -160.827 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 16.5 m -96.23 -56.63 2.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.444 174.59 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.4 mm -86.3 -33.34 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -172.629 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 1.1 tp -68.68 -14.02 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -174.901 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.1 tt0 -47.58 -45.95 27.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 177.016 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -83.17 -45.84 13.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.222 -179.757 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.04 -30.45 70.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 108.333 -166.812 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 38.2 ttmt -73.22 -75.7 0.14 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.439 1.087 . . . . 0.0 109.251 -173.114 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 36' ' ' SER . 22.1 m -59.92 -23.24 63.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 110.377 -160.516 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 35' ' ' THR . 93.7 p -36.63 -72.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.031 174.735 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 38.1 mtt -107.24 -3.59 19.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 -171.459 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.438 ' O ' HG12 ' A' ' 38' ' ' VAL . 53.9 t -87.54 -4.55 9.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 177.698 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -44.47 -46.79 9.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 172.285 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.93 -17.79 60.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -173.616 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 98.1 m -113.47 18.58 17.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 108.332 -178.327 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 18.1 pt20 -55.28 -31.43 61.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -174.284 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.8 t30 -63.51 -42.72 98.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.715 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 36.9 tp60 -78.75 -42.2 28.7 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.5 1.125 . . . . 0.0 110.219 -170.152 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.512 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 3.3 tt0 -94.1 23.87 4.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.419 1.074 . . . . 0.0 110.321 -179.35 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.512 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 11.1 p90 37.61 45.97 0.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.952 173.276 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.3 tp10 -76.86 -42.45 39.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 176.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 45.0 t 57.12 45.22 21.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.026 170.784 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -92.69 151.46 20.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 173.017 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -87.66 59.57 5.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -170.332 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 54.09 38.6 61.36 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 175.085 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 65.9 p -86.27 50.74 2.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 0.749 . . . . 0.0 110.03 -173.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 7.0 m -63.68 99.91 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.467 -162.389 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.2 m -132.12 157.7 43.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.581 1.176 . . . . 0.0 110.42 176.502 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -128.98 100.92 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.435 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 144.04 -71.51 0.38 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 173.694 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 143.05 28.62 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.54 1.81 . . . . 0.0 110.978 141.159 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 -128.185 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 47.2 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 25.5 tt0 -162.33 136.61 6.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.265 -178.469 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -166.08 -43.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.137 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.417 ' SG ' ' N ' ' A' ' 5' ' ' ASP . 0.6 OUTLIER -119.45 -45.97 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 108.34 155.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.437 ' O ' ' C ' ' A' ' 6' ' ' ILE . 5.7 t0 -174.33 -49.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 175.406 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.437 ' C ' ' O ' ' A' ' 5' ' ' ASP . 3.3 tt 37.62 47.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.492 1.12 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 179.91 37.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 111.031 169.233 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -101.09 -56.43 2.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 0.713 . . . . 0.0 109.279 -170.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.1 tp -95.88 -30.98 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.246 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 15.6 p -72.45 -34.27 67.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 -174.641 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -52.94 -41.51 64.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.059 -171.601 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.7 tt0 -67.37 -51.02 57.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.225 -175.724 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 86.8 m -69.81 -36.7 75.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.284 -170.743 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 67.9 mt-30 -58.95 -40.48 84.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -176.293 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.3 mtt -81.05 -42.53 20.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 178.662 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 8.3 tp-100 -66.31 -50.73 62.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.167 . . . . 0.0 110.265 -167.005 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.77 74.93 1.24 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 109.594 -170.793 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.63 ' HZ3' ' H ' ' A' ' 29' ' ' ILE . 0.8 OUTLIER -162.04 -55.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 -178.048 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 12.7 m120 61.47 24.09 14.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.252 176.351 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -162.16 102.04 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.265 165.344 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 tm-20 -66.79 -31.2 71.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 -161.605 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -54.92 115.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -170.698 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.3 75.83 3.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.162 . . . . 0.0 109.296 -177.573 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -176.08 -58.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.123 . . . . 0.0 109.309 173.832 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.12 -39.03 95.97 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.429 1.08 . . . . 0.0 110.979 -164.501 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 68.3 m -101.8 3.66 39.63 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -170.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 32.3 t0 -53.83 108.18 0.33 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -158.517 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -151.84 -57.15 0.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 110.332 171.868 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.63 ' H ' ' HZ3' ' A' ' 18' ' ' LYS . 3.5 mm -76.09 -32.81 23.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.428 1.08 . . . . 0.0 109.314 179.091 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.2 tt -77.76 -7.8 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -176.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -54.99 -55.35 31.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -176.716 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -81.84 -38.41 25.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.589 1.181 . . . . 0.0 110.288 -176.469 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 8.0 t -59.26 -34.31 72.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.361 -178.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -70.8 -70.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 174.255 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 87.3 m -50.87 -37.36 42.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.436 -164.307 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 21.0 m -42.96 -63.56 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 -173.575 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.1 mtm -100.87 -22.0 14.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -171.533 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.474 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.3 t -84.91 -2.08 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.293 -172.688 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -43.83 -38.08 3.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 164.314 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 4.6 tmm_? -73.83 -45.97 48.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 178.852 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -95.51 11.5 32.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 108.384 -165.619 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -54.08 -21.02 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 171.618 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -43.1 -42.53 4.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.553 1.158 . . . . 0.0 109.369 173.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -106.42 -52.99 2.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 -176.506 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -59.84 147.03 39.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 -176.666 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -77.54 7.95 4.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 110.99 -176.77 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 20.0 tp10 -28.34 115.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 162.334 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 60.7 p -158.85 44.29 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.994 177.087 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -73.33 -45.94 52.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -175.081 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -95.38 -2.24 49.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.248 -175.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 65.62 15.48 61.91 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.524 1.14 . . . . 0.0 111.066 178.686 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.3 m -140.66 -49.15 0.44 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 0.738 . . . . 0.0 110.035 -170.668 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' LEU . 30.7 p 45.16 47.74 9.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 110.439 170.847 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 98.3 m 64.38 -75.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.4 1.063 . . . . 0.0 110.394 179.399 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' THR . 14.0 tp -127.66 55.71 1.61 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -176.677 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -160.77 82.19 0.14 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.411 1.07 . . . . 0.0 111.091 174.822 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 125.23 9.21 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.545 1.813 . . . . 0.0 111.015 -179.014 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 46.4 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.254 -177.119 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.447 ' N ' HE21 ' A' ' 44' ' ' GLN . 18.9 m-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 47.7 mt-30 -79.34 -25.74 42.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.345 167.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.88 136.31 8.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 170.372 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 64.32 172.35 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 108.298 -171.872 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.9 m-20 -113.14 99.03 7.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 171.432 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -58.82 146.91 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 172.506 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.45 -2.75 59.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.092 . . . . 0.0 110.932 178.73 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 28.1 t-20 -74.3 -42.02 60.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.334 -176.412 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -100.79 -39.79 7.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.421 1.076 . . . . 0.0 109.372 -173.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -69.09 -41.04 78.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.564 1.165 . . . . 0.0 110.425 -168.544 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.9 t -50.4 -46.99 56.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 110.021 -175.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.6 tt0 -64.79 -47.76 76.93 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 110.294 -175.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 19.5 m -71.04 -28.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 108.311 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -77.66 -35.99 51.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.315 -177.741 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 11.4 mmt -69.42 -43.06 74.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 111.028 175.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 41.4 mm-40 -61.7 -53.69 52.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 110.29 -167.768 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.76 79.43 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.559 -167.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.48 95.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 -169.413 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -66.72 -37.75 85.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -167.825 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 27.6 m -74.79 -34.43 62.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 -176.056 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 67.29 38.45 3.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 169.144 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -137.79 159.28 42.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 -179.254 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -86.74 172.39 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 158.84 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 23' ' ' ALA . 5.4 p30 36.95 44.59 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.313 -175.164 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.31 114.58 0.54 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -177.506 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 37.4 m 58.25 47.18 14.56 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -173.89 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 82.6 m-20 -72.97 83.14 1.23 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.264 -176.569 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 21.7 m -123.87 -58.71 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 176.263 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.4 mm -89.03 -44.69 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.34 -174.219 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . 0.431 ' O ' ' N ' ' A' ' 34' ' ' LYS . 2.1 tt -53.78 -32.8 22.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.397 171.569 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -54.53 -47.5 73.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.357 -165.058 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -76.88 -32.94 57.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.127 . . . . 0.0 110.276 -178.793 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 t -67.51 -29.94 69.48 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.093 . . . . 0.0 108.274 179.482 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 30' ' ' ILE . 24.0 ttpp -70.59 -73.48 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -164.505 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 6.8 m -56.96 -27.31 61.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.388 -166.89 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 73.0 m -42.38 -59.54 1.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.984 178.72 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.7 mmt -99.59 -26.04 14.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 -175.602 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 12.7 t -75.87 -7.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.248 -170.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 2.6 tp10 -53.23 -31.25 42.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.333 168.551 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 41.9 ttm180 -78.75 -33.7 46.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.293 176.715 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 70.8 m -95.3 21.09 8.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.561 1.163 . . . . 0.0 108.295 -177.863 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 32.4 tt0 -54.23 -36.74 63.86 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -171.671 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 67.3 t30 -73.27 -35.48 66.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.306 -176.352 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.447 HE21 ' N ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -84.67 -60.72 1.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.577 1.173 . . . . 0.0 110.263 -171.611 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -62.7 172.21 1.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.349 168.775 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 p90 -94.48 8.1 43.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 111.056 -165.792 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -52.42 -48.9 65.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -177.812 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 35.7 t -163.08 67.02 0.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.564 1.165 . . . . 0.0 109.927 169.553 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -61.81 -45.0 95.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -173.13 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -73.3 -23.39 60.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 109.227 -171.381 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -73.75 -42.81 37.71 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.422 1.077 . . . . 0.0 110.986 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.3 m -85.77 -25.91 26.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 0.794 . . . . 0.0 110.023 -173.722 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 2.9 m -54.49 127.79 29.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.406 1.066 . . . . 0.0 110.366 179.242 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 47.6 p 39.14 47.49 1.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.376 -175.336 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 58.1 tp -86.69 -38.49 16.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 164.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.81 -67.19 0.23 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.465 1.103 . . . . 0.0 110.964 -178.337 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.465 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.6 Cg_endo -74.92 -48.75 0.17 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.53 1.805 . . . . 0.0 111.048 174.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.465 ' C ' ' O ' ' A' ' 57' ' ' PRO . 21.4 pt20 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.426 1.079 . . . . 0.0 110.345 -179.004 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 54.4 79.55 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -178.103 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -151.9 174.06 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -154.802 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.7 146.42 21.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 108.321 178.252 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 46.6 m-20 -120.2 41.91 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 -159.709 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 30.5 pt 38.96 -158.08 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 -168.925 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 87.18 -0.63 85.96 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 157.576 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -90.45 -55.83 3.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 0.791 . . . . 0.0 109.315 -161.345 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.453 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.6 tp -79.36 -30.7 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.338 177.918 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 71.3 p -69.94 -22.81 63.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.336 -165.35 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.3 t -47.92 -37.54 14.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 173.392 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -76.97 -42.46 38.91 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.276 -178.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 10.1 m -75.44 -34.48 60.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 108.284 -168.13 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -74.84 -35.71 62.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.291 -163.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.6 ptt? -86.36 -23.24 26.25 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -174.466 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 -82.04 -63.12 1.45 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -167.323 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.41 ' CD2' HG21 ' A' ' 29' ' ' ILE . 0.4 OUTLIER -136.27 41.9 2.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.425 1.078 . . . . 0.0 109.577 -162.795 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -156.96 82.48 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -162.273 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.4 t-20 -55.01 160.98 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.219 170.343 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.0 m 80.74 -48.82 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 108.266 177.531 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 77.03 39.64 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.327 163.027 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -142.44 152.85 43.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.366 -173.733 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -80.06 -28.79 39.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.225 169.927 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -104.93 37.3 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -168.083 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -147.27 -104.35 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 0.0 111.031 -178.8 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.439 ' O ' ' C ' ' A' ' 27' ' ' ASP . 67.2 m -77.64 -39.66 44.44 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.231 -1.025 . . . . 0.0 108.231 -165.324 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.439 ' C ' ' O ' ' A' ' 26' ' ' CYS . 25.4 t70 42.64 77.69 0.06 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.371 152.046 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 12.9 m -130.62 -62.66 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.363 177.283 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.41 HG21 ' CD2' ' A' ' 17' ' ' HIS . 2.6 tp -77.1 -24.54 15.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.383 179.356 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.4 tt -69.66 -15.8 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 0.0 109.299 -174.103 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -52.51 -62.72 1.46 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 0.0 110.378 -175.731 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.3 pm0 -90.91 -20.37 22.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 -173.622 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 4.4 t -69.03 -30.71 69.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 108.313 175.807 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.1 ttmm -80.92 -64.16 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.568 1.167 . . . . 0.0 109.302 174.037 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 42.5 m -56.5 -31.32 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 110.403 -162.458 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.9 m -47.16 -67.31 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.978 -177.144 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 13.1 mtm -98.77 -6.4 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -169.747 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.472 ' O ' HG12 ' A' ' 38' ' ' VAL . 97.7 t -97.43 0.33 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.298 179.2 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -54.18 -46.37 72.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.309 -178.066 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.4 ppt_? -63.98 -20.68 66.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -178.818 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 43.9 t -109.85 20.43 18.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.16 . . . . 0.0 108.284 -174.602 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -54.7 -25.93 30.53 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.454 1.096 . . . . 0.0 110.292 178.254 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 24.7 t-20 -39.06 -48.35 1.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 173.761 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 39.0 tp60 -90.11 -44.91 9.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 110.338 -172.067 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.61 -26.55 63.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -167.599 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 49.1 t80 47.79 68.93 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 111.068 -178.481 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 31.6 tp10 -75.36 67.87 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 -178.413 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.6 t 52.87 35.29 18.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.017 -174.698 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -164.87 157.28 16.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 -173.696 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -80.47 -39.16 28.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.245 -168.368 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -170.16 164.03 37.37 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 39.8 t -69.58 132.7 46.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 0.736 . . . . 0.0 109.988 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER 64.63 159.09 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.083 . . . . 0.0 110.389 -173.669 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 3.4 p -62.05 -57.97 9.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.388 1.055 . . . . 0.0 110.428 -172.172 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.87 70.0 7.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 172.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -87.21 -171.75 47.62 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.559 1.162 . . . . 0.0 111.068 -177.216 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.481 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.4 Cg_endo -74.99 -50.34 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.539 1.81 . . . . 0.0 111.055 172.395 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.481 ' C ' ' O ' ' A' ' 57' ' ' PRO . 5.7 pm0 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.265 -165.554 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -78.33 127.01 31.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.298 176.136 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -172.59 -49.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.315 174.235 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.78 141.88 7.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 108.342 -170.626 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 29.9 t0 -93.72 34.09 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -151.097 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 12.0 tt 41.75 33.61 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 109.324 178.77 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 31.23 0.52 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.538 1.149 . . . . 0.0 111.036 -170.169 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 19.3 p-10 -96.58 -40.38 9.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.272 -178.24 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.425 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.2 tp -108.76 -40.24 4.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 173.284 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 7.8 p -65.43 -39.97 92.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.426 -165.749 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.1 t -52.22 -36.37 52.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.981 -170.552 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -68.94 -43.69 74.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.261 -178.268 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 95.7 m -81.93 -22.81 36.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 108.305 -170.912 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 34.8 mm-40 -63.74 -33.28 75.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.274 -178.564 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 65.7 mtt -90.55 -6.83 54.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -177.498 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -86.85 -49.23 7.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 -169.802 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -155.05 36.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.579 -166.386 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -138.36 97.81 3.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.307 -164.41 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.428 ' O ' ' CB ' ' A' ' 20' ' ' CYS . 66.5 m-80 -58.36 150.16 22.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.582 1.177 . . . . 0.0 109.257 164.113 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.428 ' CB ' ' O ' ' A' ' 19' ' ' ASN . 0.4 OUTLIER 84.6 -39.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 108.357 174.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 65.26 45.38 2.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.347 165.697 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -163.42 165.91 23.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.281 -172.765 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -118.72 93.07 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.285 177.396 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 40.7 m-80 -140.79 -54.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.873 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -158.4 48.89 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 110.972 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 m -116.38 5.96 13.59 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 170.068 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -59.52 119.49 7.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -161.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 1.2 m -153.44 -66.57 0.15 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.492 1.12 . . . . 0.0 110.375 167.285 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.9 tp -88.15 -22.39 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -174.722 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . 0.413 ' O ' ' N ' ' A' ' 34' ' ' LYS . 4.2 tp -66.49 -24.48 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.423 1.077 . . . . 0.0 109.258 176.7 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -55.47 -36.32 66.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 -166.152 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 87.7 tt0 -75.13 -43.12 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -178.542 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 34.9 m -62.82 -32.75 74.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 108.312 175.843 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 30' ' ' ILE . 13.7 ttmm -78.36 -76.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.241 -159.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.4 m -55.93 -31.13 62.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.375 -164.645 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.8 m -43.75 -60.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.023 -177.196 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 24.6 mmt -98.12 -27.87 14.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 111.038 -175.438 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.444 ' O ' HG12 ' A' ' 38' ' ' VAL . 39.4 t -75.11 -3.03 4.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -173.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -39.78 -49.12 2.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 159.04 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.81 -17.25 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.118 . . . . 0.0 110.284 -170.732 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 18.7 m -96.06 5.65 50.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 108.296 176.432 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -52.34 -34.39 47.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 110.3 -176.015 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -64.51 -27.54 69.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -171.04 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.0 tt0 -89.36 -45.35 9.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.411 1.069 . . . . 0.0 110.29 172.726 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.99 179.17 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.376 -177.421 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 20.9 p90 -112.54 37.74 2.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 173.739 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -61.85 -29.51 70.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.273 -167.863 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 18.7 m 57.18 52.98 8.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.021 175.54 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -147.82 145.55 28.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.415 1.072 . . . . 0.0 109.323 178.917 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.28 160.44 17.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.253 177.914 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 130.12 -22.67 4.75 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 -177.317 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.9 m -58.6 107.51 0.52 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 0.787 . . . . 0.0 109.998 179.064 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 30.4 m -132.91 152.98 51.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.476 -177.5 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 33.9 m 56.42 73.28 0.45 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.357 176.603 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 37.2 tp -142.73 144.66 32.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.358 -173.74 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -133.69 -173.41 13.21 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.448 1.093 . . . . 0.0 110.956 171.198 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.485 ' O ' ' C ' ' A' ' 58' ' ' GLN . 18.4 Cg_endo -74.96 -35.7 3.02 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.604 1.844 . . . . 0.0 111.025 174.637 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.485 ' C ' ' O ' ' A' ' 57' ' ' PRO . 4.9 pm0 . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 -161.445 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 p-10 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.349 -0.611 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -141.81 51.21 1.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.393 1.058 . . . . 0.0 110.34 169.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -166.67 -51.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -178.331 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.77 -75.32 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 108.288 -171.473 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 175.6 -42.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -158.639 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 6.1 tt 38.25 83.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.294 -175.882 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 153.38 -30.1 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.496 1.122 . . . . 0.0 110.954 -176.793 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.4 p-10 -64.72 -31.87 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.353 -166.143 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.695 HD11 ' O ' ' A' ' 33' ' ' CYS . 0.0 OUTLIER -92.37 -37.81 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -172.226 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' CYS . 7.4 p -71.21 -34.71 71.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -173.181 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 41.3 t -44.83 -45.9 10.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.006 -169.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 55.9 tt0 -69.5 -36.23 76.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.289 -177.042 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' O ' ' A' ' 10' ' ' THR . 12.4 m -74.47 -30.59 61.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.258 -173.079 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -63.85 -38.64 91.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.319 -176.737 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 74.3 mtm -82.57 -15.42 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -175.833 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.5 tp60 -75.85 -48.23 22.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.267 -167.414 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -165.2 36.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.653 -166.428 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.21 91.39 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -166.548 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -65.79 -33.48 75.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -173.086 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.5 m -72.97 -36.8 67.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 108.298 -178.17 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 64.54 42.88 4.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.371 174.154 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -147.53 165.23 30.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 173.52 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -93.59 178.64 5.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.332 159.225 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 64.42 21.84 12.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 173.67 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -174.29 159.06 27.99 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.525 1.14 . . . . 0.0 111.024 176.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.1 m 49.6 38.5 15.05 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -177.352 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -80.72 70.83 7.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 -161.547 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 8.0 m -116.91 -61.77 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.481 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 tp -90.19 -29.62 4.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -170.493 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' LYS . 3.8 tt -66.65 -27.43 40.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 171.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 32.4 tt0 -54.08 -45.08 71.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.265 -163.793 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.3 tp10 -76.67 -33.69 58.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.127 . . . . 0.0 110.295 -179.205 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.695 ' O ' HD11 ' A' ' 9' ' ' ILE . 1.8 t -67.45 -30.43 70.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 108.218 178.849 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' ILE . 31.5 ttpt -76.87 -67.11 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -164.515 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 7.9 m -60.38 -19.72 56.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.408 -166.372 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . 0.43 ' OG ' ' N ' ' A' ' 37' ' ' MET . 71.7 p -37.51 -71.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.06 174.531 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.43 ' N ' ' OG ' ' A' ' 36' ' ' SER . 31.8 mmt -92.51 -23.22 19.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.021 -177.135 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.8 t -79.58 -6.87 9.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.28 -166.254 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -55.34 -36.38 66.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 110.332 175.294 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.59 -12.69 41.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.184 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.5 m -102.38 18.87 19.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.18 . . . . 0.0 108.304 174.49 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 9.8 tt0 -54.04 -33.83 58.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.31 -172.291 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -58.02 -50.62 72.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 177.188 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 26.1 mm-40 -77.62 -46.8 20.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.446 1.091 . . . . 0.0 110.34 -163.097 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.461 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 2.4 tt0 -89.17 13.89 12.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.3 -178.437 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.461 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 3.3 p90 32.84 54.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -175.24 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -65.05 -23.49 67.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 -177.613 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.9 t -66.92 -25.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.946 -179.502 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -90.91 -52.47 4.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.1 . . . . 0.0 109.279 172.416 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.91 77.92 10.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -175.436 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 101.02 24.58 8.94 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.533 1.146 . . . . 0.0 110.99 174.625 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 59.6 p 63.14 161.44 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.403 0.707 . . . . 0.0 109.978 167.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -59.09 -51.64 69.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 -174.362 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 38.9 m 67.41 162.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.505 1.128 . . . . 0.0 110.406 167.431 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.6 mt -126.61 90.15 3.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.569 1.168 . . . . 0.0 109.311 168.015 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -80.01 -72.52 1.2 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.569 1.168 . . . . 0.0 111.01 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 82.99 1.89 Allowed 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.492 1.785 . . . . 0.0 111.002 -166.343 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.328 166.123 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.6 tt0 57.1 82.41 0.12 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.297 -178.454 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 10.2 t30 -153.38 -52.63 0.1 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 109.274 -179.397 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -131.8 151.41 51.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 174.305 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -78.75 107.16 11.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 176.789 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.4 tt -55.57 -35.49 38.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 109.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -85.08 53.64 4.82 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.527 1.142 . . . . 0.0 111.053 -170.338 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.2 t30 -94.02 -42.62 8.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 0.737 . . . . 0.0 109.338 173.017 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 -40.17 4.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.272 -172.27 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 17.6 p -70.7 -22.58 62.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.513 1.133 . . . . 0.0 110.373 -174.477 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 32.4 t -47.09 -40.59 15.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.061 173.63 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 57.0 tt0 -80.82 -52.31 7.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.331 -178.133 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.1 m -64.89 -34.69 79.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 108.326 -167.324 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 17.6 mm-40 -58.51 -36.95 74.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.259 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 84.4 mtp -86.03 -39.04 17.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.976 -177.004 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 19.2 mm100 -66.07 -48.56 70.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 -171.836 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -151.49 67.86 0.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 109.602 -170.606 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -164.49 -53.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 -178.563 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 85.07 -55.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 158.443 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 15.2 p -69.64 -21.96 63.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 -179.351 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 67.69 45.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 110.274 170.43 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -144.99 130.72 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.579 1.174 . . . . 0.0 109.344 -179.153 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.51 -53.54 22.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -170.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 8.9 p30 -87.33 -28.43 22.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -171.291 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -65.36 -44.92 92.64 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.432 1.083 . . . . 0.0 111.036 -164.112 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 12.8 m -119.17 22.01 12.03 Favored 'General case' 0 C--N 1.327 -0.41 0 N-CA-C 108.234 -1.024 . . . . 0.0 108.234 -172.519 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -51.97 112.44 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 -162.149 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 6.4 m -150.44 -58.2 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.368 174.872 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 mm -83.17 -38.34 14.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -177.04 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -67.47 -13.9 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -173.381 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -50.38 -43.57 54.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.375 170.866 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 39.9 tt0 -81.33 -47.54 13.16 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.109 . . . . 0.0 110.374 -176.81 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -67.26 -40.43 86.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 108.312 -169.919 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 22.0 ttmm -65.72 -69.45 0.3 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.252 -170.855 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 18.3 m -53.34 -31.99 47.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -163.398 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 40.9 m -48.19 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.98 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 18.5 mmt -102.57 -8.91 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -164.8 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.435 ' O ' HG12 ' A' ' 38' ' ' VAL . 73.1 t -90.96 -4.73 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -178.069 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -53.07 -35.38 59.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 179.036 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 5.8 tmm_? -62.09 -40.42 95.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 175.131 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -97.9 22.62 9.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.068 . . . . 0.0 108.258 -172.618 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -55.33 -31.27 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -177.258 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -53.52 -35.44 60.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.588 1.18 . . . . 0.0 109.316 -179.894 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 mp0 -86.04 -48.33 8.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.283 177.71 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.35 153.63 37.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.272 -165.578 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . 1.5 p90 -87.63 38.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 111.012 -169.532 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.7 tp10 -49.05 121.41 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.249 -153.016 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 88.2 p -154.29 -54.95 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.029 169.901 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -68.97 78.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 166.238 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -85.72 -21.1 28.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -178.881 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 167.56 -46.49 0.24 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -173.274 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 45.9 t -102.46 48.55 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 0.735 . . . . 0.0 110.038 178.777 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 76.4 p 44.7 -101.6 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.506 1.129 . . . . 0.0 110.393 173.554 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 12.1 p 33.92 56.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.404 -160.335 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 tt -94.58 -54.51 3.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.334 174.839 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 157.52 -70.58 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.478 1.111 . . . . 0.0 111.06 179.672 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.28 13.96 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.5 1.789 . . . . 0.0 110.943 178.49 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 110.282 179.788 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.6 p-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 56.09 77.75 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -173.237 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -162.53 121.5 2.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 -170.745 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 16.0 p 47.18 -157.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.147 . . . . 0.0 108.296 176.385 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' ILE . 3.9 m-20 -94.07 -39.01 10.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -176.193 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' ASP . 5.5 tp 38.82 82.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.324 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.94 -26.6 1.61 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.452 1.095 . . . . 0.0 110.987 -179.722 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -60.22 -59.95 4.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 0.0 109.3 -164.462 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.415 HD12 ' HA ' ' A' ' 9' ' ' ILE . 10.8 tp -69.93 -33.42 55.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -170.264 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . 0.466 ' HA ' HD11 ' A' ' 30' ' ' ILE . 1.2 p -69.08 -45.93 69.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 110.41 -174.556 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 38.4 t -53.1 -42.06 65.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.031 -167.488 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.3 tt0 -62.66 -51.32 67.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -175.63 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.3 m -68.62 -37.42 79.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.297 -175.222 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.529 ' HG3' HD13 ' A' ' 30' ' ' ILE . 2.5 mt-30 -61.56 -45.96 91.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.408 1.068 . . . . 0.0 110.307 -176.266 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 64.3 mtt -68.56 -42.95 77.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 111.031 176.253 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 65.0 tt0 -64.64 -53.97 39.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -168.046 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -149.22 71.62 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.593 -169.7 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.71 92.79 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.083 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.7 p30 -60.51 128.97 39.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 164.33 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 63.49 127.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.307 -158.409 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 34.7 mt-10 -97.15 8.96 43.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -178.701 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -68.57 128.96 38.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.127 . . . . 0.0 109.208 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.38 -49.98 61.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -177.856 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -90.34 -15.28 31.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -169.352 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -74.53 -71.08 1.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -170.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.4 ' O ' ' C ' ' A' ' 27' ' ' ASP . 93.9 m -79.33 -41.79 27.15 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 -175.356 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' CYS . 65.4 t0 44.95 61.44 2.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.339 164.79 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 7.9 m -132.1 -67.04 0.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.406 179.661 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.2 mm -83.85 -34.92 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -177.437 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . 0.529 HD13 ' HG3' ' A' ' 14' ' ' GLN . 9.0 tp -64.03 -26.23 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.729 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -52.29 -46.52 65.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.305 -160.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 14.2 tp10 -82.17 -36.65 27.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.585 1.178 . . . . 0.0 110.395 -178.124 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 7.7 t -60.75 -27.09 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 108.284 178.3 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 20.2 ttpp -80.12 -72.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -171.809 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 4.8 m -59.21 -22.54 61.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.434 1.084 . . . . 0.0 110.462 -165.921 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 87.8 p -37.03 -66.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 174.237 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -99.25 -25.27 14.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.403 1.064 . . . . 0.0 110.965 -176.523 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.443 ' O ' HG12 ' A' ' 38' ' ' VAL . 53.5 t -82.48 -4.59 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 -167.103 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 26.9 tp10 -58.42 -34.3 70.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 110.218 167.783 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 43.3 ttm180 -69.49 -35.91 76.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 61.0 m -96.73 15.49 21.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 108.331 -175.35 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.4 tt0 -55.01 -26.26 35.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.294 -178.26 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -44.66 -56.14 4.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 173.687 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -91.1 -44.74 9.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -169.033 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 16.0 tp10 -56.95 -32.6 66.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.332 178.701 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.7 t80 65.48 26.38 11.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.666 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -62.61 137.32 58.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 178.629 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 23.4 p 56.69 30.73 18.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 176.04 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -145.79 27.49 1.2 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 109.224 174.34 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -79.63 -33.8 41.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -170.317 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -135.11 33.91 2.39 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.476 1.11 . . . . 0.0 111.003 178.132 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.9 m -164.54 145.79 8.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 0.744 . . . . 0.0 109.989 176.843 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.0 m 52.1 49.3 20.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.42 179.032 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 12.8 p -80.45 63.59 4.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 110.478 -174.612 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.7 tp -166.67 -51.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -173.291 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.55 -64.66 3.51 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.537 1.148 . . . . 0.0 111.075 -174.053 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -43.04 0.42 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.477 1.777 . . . . 0.0 110.986 -171.437 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.253 172.996 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -152.78 -46.4 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.287 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 7.6 p30 -141.8 162.98 34.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.354 177.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 9.1 t 63.46 -91.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 108.264 169.335 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.525 ' C ' HG23 ' A' ' 6' ' ' ILE . 0.2 OUTLIER 174.68 -45.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.264 -175.047 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.525 HG23 ' C ' ' A' ' 5' ' ' ASP . 0.0 OUTLIER 59.52 17.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.279 173.213 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -153.02 26.71 0.81 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.5 1.125 . . . . 0.0 111.021 -178.657 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -91.68 -39.41 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 0.765 . . . . 0.0 109.297 -167.918 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 4.2 tp -109.49 -43.53 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 172.55 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 14.6 p -59.99 -46.54 89.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.15 . . . . 0.0 110.455 -167.236 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 48.4 t -51.84 -45.51 64.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.994 -179.692 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 22.4 tt0 -68.99 -50.85 45.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.314 -173.251 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -71.21 -28.75 64.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 108.278 -172.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -68.28 -50.64 52.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 15.7 mmt -60.3 -36.47 77.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.99 178.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 12.9 mm100 -63.45 -51.64 64.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 110.237 178.243 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -157.89 115.53 3.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -177.635 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -173.43 -52.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 170.074 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.1 m120 53.49 49.93 18.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 109.321 -167.362 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 47.2 t -156.14 -52.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.555 1.16 . . . . 0.0 108.295 -173.517 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 61.09 49.42 5.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 169.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -147.84 119.62 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 174.66 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.87 -36.31 75.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 -177.198 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 18.2 p-10 -82.81 -19.93 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -175.067 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -87.94 -92.93 1.02 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.961 -167.775 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 88.6 m -70.81 -58.02 4.05 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 -166.722 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 52.4 t0 45.07 72.88 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 171.381 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 20.1 m -125.76 -58.67 1.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.394 1.059 . . . . 0.0 110.433 176.456 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.6 tp -86.48 -4.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.329 179.35 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 4.0 mm -95.22 3.72 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 173.856 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 37.8 tt0 -51.46 -48.03 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 110.306 177.147 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -79.88 -41.49 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -177.899 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 14.2 m -62.05 -42.03 98.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 1.072 . . . . 0.0 108.289 -174.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt -65.87 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.346 -162.861 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 47.0 m -56.54 -29.85 62.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.45 -164.051 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 74.4 m -47.45 -59.15 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.979 -179.1 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.9 mmt -96.06 -21.65 17.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 111.052 -174.662 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.552 ' O ' HG12 ' A' ' 38' ' ' VAL . 54.0 t -90.27 3.45 6.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 109.298 -170.59 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 23.8 tp10 -52.21 -47.56 65.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.368 167.314 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 34.4 ttm180 -74.11 -43.96 55.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 173.047 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 1.8 t -78.83 4.78 13.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.307 -168.865 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 19.2 tt0 -43.84 -31.2 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 160.043 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 6.3 m-80 -42.9 -42.58 3.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 175.425 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 15.1 tp60 -92.81 -61.91 1.49 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 173.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 10.2 tp10 -73.83 146.25 44.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -166.342 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 44.6 t80 -75.55 66.9 1.98 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 111.05 171.902 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 21.1 tp10 -64.76 -47.47 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 110.284 -178.646 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 59.8 p -157.78 162.06 38.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.974 177.636 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.62 -36.48 23.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 109.291 171.418 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -159.38 161.95 35.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 -178.481 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 77.17 72.08 1.15 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.494 1.121 . . . . 0.0 111.059 -179.193 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 53' ' ' THR . 1.4 t -163.5 165.04 24.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.76 . . . . 0.0 109.985 -169.448 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.402 ' C ' ' O ' ' A' ' 52' ' ' SER . 0.9 OUTLIER 39.57 55.13 2.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.357 175.895 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 55.3 m -91.32 -52.45 4.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.411 169.448 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 53.9 mt -133.38 46.28 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 177.095 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -86.05 -163.42 37.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.588 1.18 . . . . 0.0 111.01 -177.202 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -4.32 15.22 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.414 1.744 . . . . 0.0 110.99 179.397 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.25 173.843 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -162.79 -49.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 -175.829 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.412 ' ND2' ' H ' ' A' ' 4' ' ' CYS . 0.7 OUTLIER -141.88 -43.49 0.35 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.313 175.102 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.412 ' H ' ' ND2' ' A' ' 3' ' ' ASN . 16.5 t -141.19 -101.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 155.534 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -176.13 58.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 -161.511 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.1 pt -71.3 -28.57 32.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 109.31 -172.552 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -103.08 -3.8 48.17 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -161.284 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -71.38 -35.87 71.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 -161.349 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.404 HD12 ' HA ' ' A' ' 9' ' ' ILE . 9.6 tp -88.89 -38.62 11.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -174.9 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . . . . . . . . . 3.9 p -76.99 -18.54 58.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 110.41 -171.146 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -51.28 -38.79 54.73 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 166.008 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.1 tt0 -84.07 -38.35 20.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.318 -176.57 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 31.3 m -73.98 -47.03 40.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.303 -169.762 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 -61.85 -50.54 71.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.597 1.186 . . . . 0.0 110.263 -163.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . . . . . . . . . 20.4 ptt? -61.56 -24.11 66.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 111.05 -178.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -85.01 -47.86 9.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 110.301 -171.664 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.453 ' CD2' HG21 ' A' ' 29' ' ' ILE . 0.4 OUTLIER -150.41 45.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.622 -172.207 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -129.45 124.17 33.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.239 155.23 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 11.1 p-10 -67.62 143.66 55.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.229 150.242 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 82.62 -37.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 108.347 169.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 44.6 tt0 73.83 45.26 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 151.824 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -137.86 161.05 37.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -177.585 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 24' ' ' ASN . . . -87.31 173.54 9.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.254 160.061 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 23' ' ' ALA . 6.0 p30 36.55 42.04 0.19 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -173.487 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -171.58 119.44 0.79 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.451 1.095 . . . . 0.0 111.028 179.813 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.5 m 74.18 7.8 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 175.122 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 73.0 m-20 -55.68 113.39 1.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -162.736 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 26.8 m -129.31 -67.6 0.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.61 1.194 . . . . 0.0 110.371 179.145 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.453 HG21 ' CD2' ' A' ' 17' ' ' HIS . 2.6 tp -91.05 -24.26 5.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 -179.642 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ILE . . . . . . . . . . . . . 3.9 tt -64.21 -21.28 28.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 109.329 -179.038 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -56.77 -43.76 81.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.278 -178.825 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -84.98 -44.03 13.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.242 178.716 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 t -65.38 -29.95 70.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 108.243 -168.507 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -78.03 -64.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 17.2 m -56.27 -29.87 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.431 -167.657 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 20.5 m -43.56 -57.06 3.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.965 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 25.7 mmt -95.54 -23.18 17.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.955 -175.446 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.482 ' O ' HG12 ' A' ' 38' ' ' VAL . 43.9 t -91.98 -0.75 9.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -166.424 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -47.53 -45.24 26.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 174.629 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.31 -14.31 33.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 110.288 -175.082 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . . . . . . . . . 28.5 m -98.9 18.43 17.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.277 177.176 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 6.8 tm0? -55.0 -29.83 58.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.247 -173.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.2 t30 -46.11 -50.69 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -169.875 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.01 -30.45 16.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -165.51 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.403 ' C ' ' CG ' ' A' ' 46' ' ' PHE . 1.3 tt0 -76.33 -19.82 57.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 176.62 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.403 ' CG ' ' C ' ' A' ' 45' ' ' GLU . 4.4 p90 29.44 60.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 -162.079 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 -43.95 128.87 5.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 155.193 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 14.8 m 57.3 92.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.0 -164.771 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.42 78.93 3.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -167.63 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -88.2 154.08 20.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.355 171.663 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -72.56 73.03 0.98 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.452 1.095 . . . . 0.0 110.936 178.84 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.444 ' O ' HG22 ' A' ' 53' ' ' THR . 2.5 t -162.89 -59.25 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 0.774 . . . . 0.0 110.045 -176.499 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.58 HG23 ' O ' ' A' ' 53' ' ' THR . 0.5 OUTLIER 67.8 13.3 9.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.364 -173.192 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.5 m 75.11 -66.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 176.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 28.4 tp -150.58 153.96 36.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -176.249 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -121.01 86.36 0.4 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.504 1.128 . . . . 0.0 111.028 172.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.4 42.99 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.548 1.814 . . . . 0.0 111.001 174.309 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 40.3 mt-30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.569 1.168 . . . . 0.0 110.277 179.42 . . . . . . . . 0 0 . 1 stop_ save_