data_1zbj_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 1zbj _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 ' 2' ' ' THR . . . . . . . . . . . . . 3.9 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.374 -0.232 . . . . 0.0 110.374 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.579 HD21 ' NZ ' ' A' ' 25' ' ' LYS . 8.8 mp -78.15 138.62 38.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 12.5 m-85 -102.15 140.75 36.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 110.923 -179.921 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.412 HG11 ' N ' ' A' ' 6' ' ' ALA . 81.1 t -100.93 139.04 23.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.348 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.505 ' CB ' ' HA ' ' A' ' 22' ' ' LYS . . . -75.65 140.46 42.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -98.3 -63.62 1.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -142.03 -169.41 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -92.24 171.0 9.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -143.8 147.87 34.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -104.82 95.66 6.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.314 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -100.39 121.17 41.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.5 mtt180 -115.52 50.08 1.03 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.342 179.922 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -138.43 -172.03 3.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.39 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.02 -45.08 6.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 29.1 m-20 -71.03 -53.35 15.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -70.59 142.47 51.71 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -129.49 157.81 40.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 m -93.01 145.62 24.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.911 -179.911 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -143.0 170.45 15.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 1.9 t-160 -127.32 173.15 10.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.505 ' HA ' ' CB ' ' A' ' 6' ' ' ALA . 3.8 ptpt -85.82 173.74 9.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.96 -8.24 78.68 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.462 1.101 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -100.69 170.72 8.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.434 0.726 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.579 ' NZ ' HD21 ' A' ' 3' ' ' LEU . 0.6 OUTLIER -129.62 146.53 51.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 109.292 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 10.9 m-85 -118.55 130.25 55.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -95.21 150.29 20.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.67 ' O ' HD13 ' A' ' 29' ' ' LEU . 14.2 pt -68.46 152.72 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.67 HD13 ' O ' ' A' ' 28' ' ' ILE . 1.0 OUTLIER -163.03 -45.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -88.95 153.45 21.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.0 m -155.47 65.23 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 110.078 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 18.2 m -91.42 -67.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.982 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -161.79 -62.11 0.05 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.446 1.091 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 163.72 83.86 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.499 1.124 . . . . 0.0 111.034 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -151.07 -100.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 4.7 m-90 -106.2 107.16 18.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.489 1.118 . . . . 0.0 108.014 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 32.4 m0 -104.65 161.61 13.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -77.22 158.11 30.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -123.65 94.54 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 121.05 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.58 136.68 53.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.973 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 7.9 tp -89.33 25.23 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -114.06 -79.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 80.4 p -80.69 -40.25 25.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 110.358 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 83.42 44.79 6.78 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.558 1.161 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 7.7 mm-40 -116.89 128.65 55.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 0.798 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.2 p -91.3 170.44 9.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.409 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.52 139.03 2.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 48.3 m-85 -90.38 125.32 35.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.967 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.549 HD11 ' HG ' ' A' ' 52' ' ' SER . 0.5 OUTLIER -151.32 165.0 18.34 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.329 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -93.3 94.44 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.529 1.804 . . . . 0.0 110.995 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' SER . . . . . 0.549 ' HG ' HD11 ' A' ' 50' ' ' ILE . 0.7 OUTLIER -96.97 49.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.057 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -99.37 -9.1 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -91.81 -4.17 55.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.407 HG23 ' O ' ' A' ' 52' ' ' SER . 17.9 m -96.21 -171.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -161.21 155.36 19.12 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -79.92 -169.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 110.952 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' THR . . . . . 0.466 ' CG2' ' HG2' ' A' ' 27' ' ' GLN . 31.1 m . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -132.2 88.15 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.2 m-85 -133.34 122.46 23.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 111.013 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -99.4 148.55 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -105.54 119.53 39.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -98.81 10.87 40.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -155.85 113.03 3.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.95 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -85.22 163.94 18.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -116.39 146.73 42.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -109.71 118.86 37.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.283 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.14 141.41 32.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.387 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -120.5 45.03 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -95.22 172.6 8.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.413 1.07 . . . . 0.0 110.455 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -96.9 18.12 15.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.587 1.18 . . . . 0.0 110.24 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.77 -68.84 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.75 138.81 33.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.462 ' HG ' ' H ' ' A' ' 19' ' ' SER . 10.0 tp -106.98 178.65 4.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.165 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.462 ' H ' ' HG ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -94.63 141.82 28.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -117.96 178.33 4.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -145.7 156.04 43.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.626 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.482 ' HG3' ' HZ2' ' A' ' 22' ' ' LYS . 3.3 ptmm? -67.65 168.13 11.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.59 1.181 . . . . 0.0 109.337 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.61 2.77 72.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -111.36 -171.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.339 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -128.57 171.05 12.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.426 ' CE1' HD12 ' A' ' 50' ' ' ILE . 26.3 m-85 -144.56 120.95 10.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.972 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.466 ' HG2' ' CG2' ' A' ' 2' ' ' THR . 31.3 mt-30 -98.28 139.02 34.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -85.84 157.49 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.0 tt -143.82 -75.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -78.73 158.22 28.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 25.6 t -152.49 67.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.987 179.899 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.1 t -82.29 -92.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.955 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -105.66 -81.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.431 1.082 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . 0.445 ' HA2' ' CZ2' ' A' ' 37' ' ' TRP . . . 159.59 84.39 0.05 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.55 1.156 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.453 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 8.4 t0 -147.31 -78.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . 0.453 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 3.4 m0 -117.88 117.51 29.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 108.01 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.445 ' CZ2' ' HA2' ' A' ' 34' ' ' GLY . 2.0 m-90 -104.11 170.69 7.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.037 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.35 -179.98 7.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.418 ' HB1' ' HA ' ' A' ' 47' ' ' THR . . . -135.77 119.7 17.45 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.86 103.95 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 14.9 m -94.76 148.47 22.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.998 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.4 mt -98.77 -8.22 26.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.3 p -83.3 -92.82 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 110.351 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 6.7 p -81.72 -44.05 17.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 104.66 57.43 0.7 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.546 1.154 . . . . 0.0 110.934 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 66.6 mt-10 -102.87 116.7 33.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.288 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.418 ' HA ' ' HB1' ' A' ' 39' ' ' ALA . 1.5 p -97.08 179.08 5.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.344 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 154.23 176.27 26.37 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.953 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.421 ' O ' HG23 ' A' ' 50' ' ' ILE . 8.9 m-85 -113.73 106.69 14.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 111.041 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.426 HD12 ' CE1' ' A' ' 26' ' ' PHE . 1.1 pp -141.83 146.9 42.91 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -67.41 151.92 79.6 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.509 1.794 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 63.2 m -131.96 46.35 2.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.997 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -100.42 38.91 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -155.4 36.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.939 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.2 m -114.47 174.88 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -168.85 138.77 1.87 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -77.05 129.28 10.43 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 110.974 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . 0.401 ' H ' HG23 ' A' ' 58' ' ' VAL . 5.8 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' THR . . . . . 0.581 ' HB ' HD22 ' A' ' 3' ' ' LEU . 16.9 p . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.581 HD22 ' HB ' ' A' ' 2' ' ' THR . 0.1 OUTLIER -146.67 135.96 22.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.259 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.48 ' HE2' HG22 ' A' ' 55' ' ' VAL . 3.3 m-85 -99.19 161.38 13.65 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.42 HG22 ' CG2' ' A' ' 58' ' ' VAL . 7.5 t -120.48 162.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -116.21 161.54 18.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -134.58 -60.71 0.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 11.9 m-85 -115.11 163.65 15.32 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.518 1.136 . . . . 0.0 111.05 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 42.8 p30 -106.7 149.62 27.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 0.0 109.234 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -110.83 106.18 15.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.8 mt-10 -80.59 121.2 25.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -147.76 -169.92 3.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.22 68.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -136.64 164.84 27.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.335 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.69 -35.09 34.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -74.71 -59.85 2.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -99.64 126.23 45.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.11 176.26 5.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 23.4 t -118.73 139.5 51.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -129.78 -164.04 1.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 9.7 t-80 -134.45 162.44 32.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.579 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -76.01 131.92 39.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 112.16 70.93 0.58 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.924 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -163.4 157.45 19.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 110.334 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.84 143.19 26.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.432 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 20.7 m-85 -132.15 124.66 29.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.138 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.16 155.58 17.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 0.0 110.271 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.448 ' H ' HG13 ' A' ' 28' ' ' ILE . 1.5 pp -79.46 160.7 4.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.424 ' HB3' ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -155.98 -93.63 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.424 ' H ' ' HB3' ' A' ' 29' ' ' LEU . 2.0 m-20 -86.08 135.71 33.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -136.56 44.02 2.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.016 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.89 68.15 0.56 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . 0.542 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 2.6 mt-10 -140.19 -77.23 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 178.62 -113.27 0.4 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.462 1.101 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -94.73 -51.78 4.57 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.439 0.729 . . . . 0.0 109.287 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 23.0 m0 -78.03 105.93 9.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 108.053 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.542 ' HE1' ' H ' ' A' ' 33' ' ' GLU . 3.8 m0 -107.44 179.9 4.11 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.06 152.09 26.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.407 ' O ' HG21 ' A' ' 47' ' ' THR . . . -152.61 152.18 31.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . 0.511 ' HG2' ' H ' ' A' ' 41' ' ' SER . 5.6 ttm180 -110.88 -163.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 110.265 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.511 ' H ' ' HG2' ' A' ' 40' ' ' ARG . 2.6 m -150.75 148.84 29.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.033 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.571 ' O ' HD21 ' A' ' 42' ' ' LEU . 0.5 OUTLIER -97.54 10.02 40.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.1 m -106.6 -60.43 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' THR . . . . . 0.5 ' HG1' ' H ' ' A' ' 45' ' ' GLY . 7.7 p -93.06 -60.83 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.918 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.5 ' H ' ' HG1' ' A' ' 44' ' ' THR . . . 106.27 43.33 1.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -124.5 136.28 53.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 0.0 110.352 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.407 HG21 ' O ' ' A' ' 39' ' ' ALA . 2.2 m -104.9 135.18 46.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 110.378 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -153.9 167.04 32.12 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 0.0 111.019 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -59.8 134.22 56.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 111.04 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.431 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 4.1 tp -159.72 145.0 11.47 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.0 Cg_endo -92.4 147.69 2.88 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.498 1.788 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 77.3 p -121.01 34.67 5.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.062 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -96.7 -14.23 22.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 46.7 m-85 -125.27 32.96 5.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.48 HG22 ' HE2' ' A' ' 4' ' ' PHE . 13.8 m -96.73 176.54 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.37 83.15 15.61 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.15 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.33 81.22 2.79 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.512 1.796 . . . . 0.0 111.017 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . 0.486 ' H ' HG21 ' A' ' 58' ' ' VAL . 3.7 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 53.8 m . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.521 HD22 ' HE2' ' A' ' 25' ' ' LYS . 6.2 mt -94.7 137.89 33.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.372 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -98.37 136.74 38.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.489 HG22 ' HB2' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -122.87 141.85 41.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 179.941 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -130.2 100.82 5.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.39 -9.92 59.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.322 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 56.1 m-85 -123.84 134.72 53.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 111.053 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 p-10 -92.41 173.74 7.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -155.75 85.02 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.414 ' HG3' ' HB3' ' A' ' 19' ' ' SER . 0.8 OUTLIER -65.79 145.19 56.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . 0.411 ' HB3' ' H ' ' A' ' 13' ' ' ARG . . . -143.87 -154.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.411 ' H ' ' HB3' ' A' ' 12' ' ' ALA . 0.0 OUTLIER -175.07 59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.28 -167.99 1.94 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.439 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.41 -36.27 15.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -93.62 -72.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.421 ' HA ' ' HD2' ' A' ' 17' ' ' ASP . 0.5 OUTLIER -67.5 99.07 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.21 -158.19 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.414 ' HB3' ' HG3' ' A' ' 11' ' ' GLU . 0.8 OUTLIER -113.24 126.54 55.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.982 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -118.34 -177.48 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.485 ' HD1' ' H ' ' A' ' 22' ' ' LYS . 0.6 OUTLIER -151.77 157.44 41.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.579 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.485 ' H ' ' HD1' ' A' ' 21' ' ' HIS . 0.0 OUTLIER -67.65 162.59 23.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.095 . . . . 0.0 109.253 -179.941 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.07 52.83 16.73 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.453 1.096 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.48 -162.71 1.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.613 0.831 . . . . 0.0 110.349 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.521 ' HE2' HD22 ' A' ' 3' ' ' LEU . 12.7 tttt -137.92 133.52 33.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.476 ' HA ' ' O ' ' A' ' 40' ' ' ARG . 68.7 m-85 -132.04 123.53 27.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -98.02 146.53 25.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -60.78 158.45 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.449 ' HA ' HD21 ' A' ' 29' ' ' LEU . 0.2 OUTLIER -158.07 -69.0 0.09 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -108.35 137.82 45.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.57 63.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.5 p -94.06 15.31 17.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 65.51 69.55 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -119.47 -110.45 2.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.929 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -129.74 -73.36 0.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 0.722 . . . . 0.0 109.298 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 7.2 m-90 -89.39 151.13 22.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 108.052 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.519 ' O ' HG23 ' A' ' 50' ' ' ILE . 11.4 m0 -114.64 178.26 4.35 Favored 'General case' 0 C--N 1.324 -0.536 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -98.17 150.15 21.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.47 ' HB2' HG22 ' A' ' 50' ' ' ILE . . . -125.87 96.17 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . 0.476 ' O ' ' HA ' ' A' ' 26' ' ' PHE . 0.1 OUTLIER -94.47 113.01 24.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.8 m -86.52 146.5 26.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.025 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.17 -6.6 37.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -94.94 -71.14 0.68 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.439 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.2 m -69.72 -38.9 77.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.09 19.64 69.3 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.566 1.166 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . 0.541 ' HG3' ' H ' ' A' ' 47' ' ' THR . 0.9 OUTLIER -98.32 156.72 16.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 0.782 . . . . 0.0 110.249 -179.949 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.541 ' H ' ' HG3' ' A' ' 46' ' ' GLU . 34.4 p -118.61 173.55 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.392 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.02 -159.49 32.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.446 1.091 . . . . 0.0 110.954 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -103.09 154.51 19.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.396 0.704 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.716 HG13 ' HD2' ' A' ' 51' ' ' PRO . 1.9 tt -150.12 140.61 14.15 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.56 1.162 . . . . 0.0 109.238 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.716 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.6 Cg_endo -83.49 137.41 8.01 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.456 1.766 . . . . 0.0 111.036 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.76 21.42 8.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 110.036 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -98.34 -12.21 21.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -137.68 46.33 2.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 111.045 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.51 HG22 ' HD3' ' A' ' 57' ' ' PRO . 34.8 m -118.66 -173.63 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . 0.489 ' HB2' HG22 ' A' ' 5' ' ' VAL . . . -139.8 89.07 11.72 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . 0.51 ' HD3' HG22 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -93.83 85.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.496 1.788 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 25.0 m . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.0 mp -81.94 110.27 17.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 13.2 m-85 -69.7 136.6 51.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 44.7 t -96.1 115.05 34.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.06 134.74 33.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.479 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 0.2 OUTLIER -110.78 -53.63 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.572 1.17 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -124.15 165.8 16.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.56 -172.8 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -142.29 170.69 15.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -117.79 123.67 46.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.374 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.11 161.64 41.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 20.2 ttt85 -155.44 46.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.8 172.96 6.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.344 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.08 -44.74 19.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -71.62 -52.79 16.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -83.12 159.78 22.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.58 154.36 35.24 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.1 m -70.94 157.82 37.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.97 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . 0.406 ' HE2' HG12 ' A' ' 50' ' ' ILE . 8.3 m-85 -140.51 173.87 11.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -136.14 153.76 51.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.631 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.479 ' HD3' ' O ' ' A' ' 7' ' ' LEU . 0.9 OUTLIER -78.28 153.7 31.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 106.66 -24.04 26.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.46 1.1 . . . . 0.0 111.038 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 47.7 mt-10 -81.89 155.72 25.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.578 0.811 . . . . 0.0 110.278 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.75 134.6 46.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 26.0 m-85 -119.0 121.93 41.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -92.21 -168.93 2.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 33.4 pt -114.06 157.32 14.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 10.1 tp -154.42 -73.54 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -93.15 153.19 18.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.56 86.95 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -92.05 -108.42 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -83.83 -78.01 0.24 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.567 1.167 . . . . 0.0 110.336 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 166.8 81.07 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.464 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 0.4 OUTLIER -145.59 -89.7 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 0.761 . . . . 0.0 109.363 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . 0.464 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 12.3 m0 -101.1 104.75 15.87 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 13.9 m0 -93.71 152.63 18.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 108.026 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -77.24 146.45 36.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.254 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -134.14 88.96 2.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 28.7 ttt180 -86.97 143.41 27.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.353 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 2.6 p -115.64 135.71 53.78 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 1.139 . . . . 0.0 110.018 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.421 ' HA ' HD13 ' A' ' 42' ' ' LEU . 12.0 tp -83.87 19.55 1.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -115.87 -67.75 0.97 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.441 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -91.3 -35.42 14.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.398 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.74 1.9 79.58 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.458 1.099 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -75.24 131.97 40.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 0.723 . . . . 0.0 110.285 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 72.9 p -114.51 -165.35 1.0 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.15 173.27 34.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -106.39 92.36 4.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.406 HG12 ' HE2' ' A' ' 20' ' ' PHE . 1.1 pp -136.16 165.26 37.0 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -96.15 140.14 0.8 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.483 1.78 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.09 58.78 0.77 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.008 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -104.14 -5.95 21.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -98.65 0.12 44.1 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.439 ' H ' HG23 ' A' ' 55' ' ' VAL . 19.6 m -105.18 -175.45 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -162.71 135.96 4.5 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.265 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -83.15 170.79 11.91 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.515 1.797 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.3 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.948 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -126.06 132.95 51.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -116.34 -158.35 0.68 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.4 p -155.48 141.55 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.06 165.92 11.84 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.05 45.86 1.76 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.242 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -147.4 128.72 14.82 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.553 1.158 . . . . 0.0 111.0 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -91.34 140.0 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -116.87 -167.56 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 111.073 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -164.26 134.07 3.98 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.547 1.154 . . . . 0.0 110.281 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.37 162.77 38.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.07 45.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 50.2 p -92.43 174.14 7.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.587 1.179 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -102.58 11.23 38.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.266 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -128.21 -74.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -79.59 167.53 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.489 ' HB3' ' H ' ' A' ' 19' ' ' SER . 2.7 mp -138.3 -147.29 0.23 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.082 . . . . 0.0 109.234 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.489 ' H ' ' HB3' ' A' ' 18' ' ' LEU . 38.8 t -109.34 176.11 5.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.95 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -142.52 148.29 37.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 -179.926 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.591 ' HD1' ' H ' ' A' ' 22' ' ' LYS . 0.8 OUTLIER -108.21 145.55 34.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.622 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.591 ' H ' ' HD1' ' A' ' 21' ' ' HIS . 0.0 OUTLIER -76.2 157.29 32.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.367 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 103.55 -0.75 46.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -97.35 -162.15 0.93 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 0.754 . . . . 0.0 110.289 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -110.45 177.31 4.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.554 1.159 . . . . 0.0 109.245 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -157.89 107.69 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.559 ' HB2' ' HG3' ' A' ' 40' ' ' ARG . 4.4 mm-40 -84.81 151.29 24.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 1.073 . . . . 0.0 110.338 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 19.9 tt -105.61 135.21 44.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -151.48 -63.39 0.18 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -88.11 128.68 35.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 40.4 m -160.37 85.09 0.72 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.056 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.3 m -109.47 -90.42 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . 0.411 ' HB2' ' H ' ' A' ' 34' ' ' GLY . 0.1 OUTLIER -89.62 -85.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . 0.411 ' H ' ' HB2' ' A' ' 33' ' ' GLU . . . 164.62 71.2 0.03 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.123 . . . . 0.0 110.954 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -130.87 -74.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.14 131.46 56.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -117.05 153.51 32.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 108.055 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -82.09 162.95 22.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 92.51 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . 0.559 ' HG3' ' HB2' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -84.08 96.02 8.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 18.1 t -77.09 124.68 28.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 3.1 mt -88.37 -10.56 48.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -85.25 -73.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 110.432 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.1 p -68.27 -50.88 50.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.324 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 96.55 45.63 2.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -149.26 137.63 20.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 110.263 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 53.6 p -98.85 -164.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.455 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.45 -175.08 41.26 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.112 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.419 ' O ' HG22 ' A' ' 50' ' ' ILE . 86.7 m-85 -115.54 110.2 18.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 0.786 . . . . 0.0 111.017 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.419 HG22 ' O ' ' A' ' 49' ' ' TYR . 0.8 OUTLIER -147.65 141.46 15.72 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.292 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -87.24 138.76 4.89 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.468 1.773 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.1 m -156.92 101.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -106.29 2.66 26.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -102.87 52.76 0.78 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 11.1 m -98.02 130.57 46.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -113.92 113.7 46.88 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.58 103.86 1.73 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.542 1.812 . . . . 0.0 111.002 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 18.8 m . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -145.33 122.8 11.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.243 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.443 ' HD2' ' HB ' ' A' ' 55' ' ' VAL . 48.8 m-85 -117.82 136.64 53.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 p -117.39 145.62 22.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.488 ' HB1' ' HA ' ' A' ' 22' ' ' LYS . . . -70.32 155.6 40.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.409 HD22 ' HD1' ' A' ' 54' ' ' TYR . 4.6 tp -109.98 -73.38 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -110.54 -168.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.412 1.07 . . . . 0.0 111.048 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.428 ' HB3' ' HB3' ' A' ' 21' ' ' HIS . 0.7 OUTLIER -114.75 126.41 54.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -117.1 148.0 41.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -121.15 146.96 46.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 110.395 179.883 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.8 136.8 29.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 109.275 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -95.51 5.03 52.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.25 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.405 ' HB ' ' OD1' ' A' ' 17' ' ' ASP . 0.3 OUTLIER -73.54 141.22 46.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.388 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -78.4 -11.15 59.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -76.59 -60.37 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.405 ' OD1' ' HB ' ' A' ' 14' ' ' THR . 19.2 p-10 -102.16 175.97 5.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.505 HD11 ' HG2' ' A' ' 46' ' ' GLU . 2.4 mt -130.4 -173.77 3.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.225 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 m -86.12 149.9 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.581 1.176 . . . . 0.0 110.008 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -151.1 138.35 19.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.428 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -112.84 -171.43 1.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.579 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.488 ' HA ' ' HB1' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -85.76 173.27 10.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 105.67 -27.87 16.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.534 1.146 . . . . 0.0 110.959 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 21.2 mm-40 -102.15 161.78 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 0.799 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.74 163.26 17.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.52 ' HB3' ' HB1' ' A' ' 39' ' ' ALA . 67.0 m-85 -141.01 131.62 25.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.415 1.072 . . . . 0.0 111.016 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -87.55 163.66 16.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 110.26 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 6.3 tt -86.72 143.15 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.453 HD23 HD21 ' A' ' 30' ' ' ASN . 0.3 OUTLIER -123.33 -86.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.959 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.453 HD21 HD23 ' A' ' 29' ' ' LEU . 3.0 m-80 -84.47 160.31 20.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.41 77.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.023 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.653 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 15.0 t -82.59 -69.12 0.65 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -147.85 -77.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 175.95 80.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.494 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 2.2 t70 -149.9 -102.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.77 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . 0.494 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 21.6 m0 -107.94 111.59 23.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 108.045 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.653 ' HE1' ' H ' ' A' ' 32' ' ' SER . 12.4 m0 -112.64 177.48 4.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.571 1.169 . . . . 0.0 108.018 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -98.05 152.57 19.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.242 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.52 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -148.58 130.3 15.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.49 130.44 55.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.579 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 21.1 t -85.31 139.48 31.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.9 mt -94.48 9.91 36.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 98.3 m -114.21 -62.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -97.74 -60.26 1.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.579 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 101.42 48.91 1.36 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.11 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . 0.505 ' HG2' HD11 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -104.45 88.68 3.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 0.0 110.354 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.45 137.56 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.407 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.73 -168.05 22.08 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.473 ' HD2' ' HB3' ' A' ' 36' ' ' TRP . 2.4 m-85 -109.14 115.29 29.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 0.794 . . . . 0.0 111.021 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.1 pt -141.36 151.05 60.13 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -80.57 166.78 19.53 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.536 1.809 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.4 t -126.24 54.03 1.58 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.014 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -110.68 0.93 17.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.409 ' HD1' HD22 ' A' ' 7' ' ' LEU . 6.9 m-85 -125.13 42.89 3.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.443 ' HB ' ' HD2' ' A' ' 4' ' ' PHE . 17.5 m -121.1 125.97 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . 0.418 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -109.4 149.97 40.51 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.369 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -95.65 135.45 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.536 1.808 . . . . 0.0 110.991 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -179.956 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.373 -0.232 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.582 HD22 ' HE2' ' A' ' 25' ' ' LYS . 1.5 tt -75.74 109.07 9.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.663 ' HD2' HG13 ' A' ' 55' ' ' VAL . 76.5 m-85 -82.09 108.75 15.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.407 HG22 HG12 ' A' ' 58' ' ' VAL . 5.3 t -91.86 129.26 42.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -68.9 141.54 55.0 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.534 1.146 . . . . 0.0 109.227 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.4 tp -89.45 -74.47 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 -135.7 -164.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -81.68 138.59 35.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -91.38 179.98 5.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.012 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.54 94.53 1.59 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.106 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -159.2 119.82 3.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -103.1 44.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.341 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.616 ' HB ' ' HB2' ' A' ' 17' ' ' ASP . 23.4 m -91.32 157.18 17.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 21.7 tt0 -83.71 -37.39 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -78.71 -28.59 45.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.616 ' HB2' ' HB ' ' A' ' 14' ' ' THR . 0.7 OUTLIER -107.88 175.37 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -155.9 154.67 31.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.41 1.069 . . . . 0.0 109.214 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -108.83 144.77 36.26 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.108 . . . . 0.0 109.912 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -126.09 -174.36 3.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.9 m-70 -120.0 174.52 6.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 pttt -72.94 152.32 41.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.13 29.09 15.78 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.428 1.08 . . . . 0.0 111.063 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -111.2 150.19 29.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.582 ' HE2' HD22 ' A' ' 3' ' ' LEU . 11.6 mtpt -133.34 127.21 33.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -126.85 163.26 23.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -109.67 -174.94 2.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.302 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.567 HG13 ' N ' ' A' ' 29' ' ' LEU . 1.4 tp -106.31 153.96 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.567 ' N ' HG13 ' A' ' 28' ' ' ILE . 0.5 OUTLIER -149.16 -91.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.363 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -94.07 134.28 36.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -151.79 84.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 110.036 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.45 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -89.26 -95.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.933 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . 0.45 ' H ' ' HB2' ' A' ' 32' ' ' SER . 1.0 OUTLIER -162.87 69.12 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.258 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -148.59 177.78 26.61 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.424 1.078 . . . . 0.0 110.954 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -89.08 -33.51 17.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 0.727 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 24.7 m95 -90.58 102.93 15.67 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.43 ' O ' ' HA ' ' A' ' 49' ' ' TYR . 3.6 m0 -106.8 168.88 8.88 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -93.65 143.62 26.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -133.72 131.78 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 12.7 ttm180 -114.48 132.68 56.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 110.268 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.461 ' O ' ' HA2' ' A' ' 45' ' ' GLY . 70.8 m -95.79 132.36 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.614 1.196 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.0 -8.74 57.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -90.93 -79.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 110.418 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.6 p -82.43 -44.66 15.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 110.491 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.461 ' HA2' ' O ' ' A' ' 41' ' ' SER . . . 100.89 17.57 22.73 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.437 1.085 . . . . 0.0 110.951 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -74.19 129.45 37.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 42.3 m -92.69 155.81 17.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.58 1.175 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -174.52 153.96 17.63 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.43 ' HA ' ' O ' ' A' ' 37' ' ' TRP . 24.6 m-85 -103.67 106.06 16.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -117.21 163.57 22.73 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -84.23 167.15 12.36 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.519 1.8 . . . . 0.0 111.002 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 5.3 t -111.54 43.82 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -112.17 3.23 17.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -138.15 47.92 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.963 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.663 HG13 ' HD2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -124.22 148.82 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . 0.47 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -123.18 146.84 50.24 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.188 . . . . 0.0 109.328 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . 0.47 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.2 Cg_endo -103.06 106.24 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.505 1.792 . . . . 0.0 110.989 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . 0.407 HG12 HG22 ' A' ' 5' ' ' VAL . 27.4 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.43 ' H ' ' HG ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -117.39 165.57 13.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -151.34 141.41 22.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 110.97 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.6 m -122.87 129.49 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -94.12 141.21 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.287 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -123.58 31.86 5.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -152.27 118.27 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 111.064 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.445 ' OD1' ' HG2' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.41 167.93 10.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.592 1.183 . . . . 0.0 109.257 -179.924 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -163.43 108.05 1.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 110.991 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -78.35 114.56 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 18' ' ' LEU . . . -109.75 140.6 43.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -124.87 43.46 3.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.296 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.2 m -112.97 -162.91 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.388 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.09 28.82 6.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 110.342 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.23 -65.43 1.15 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.88 -167.34 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.47 ' O ' ' HB2' ' A' ' 12' ' ' ALA . 2.5 tp -140.06 -142.76 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 15.7 p -137.54 147.44 45.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.982 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 17.5 t80 -129.05 141.49 51.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.983 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.0 m170 -106.1 139.59 40.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.56 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.445 ' HG2' ' OD1' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -74.83 -176.67 2.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.248 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 76.18 2.29 72.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.521 1.138 . . . . 0.0 111.076 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.435 ' HB3' ' H ' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -105.66 -155.15 0.53 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 0.775 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.455 ' HD2' ' HB2' ' A' ' 42' ' ' LEU . 9.8 ptpt -132.65 168.87 17.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -138.84 112.84 8.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.985 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 6.9 mt-30 -99.02 137.97 36.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 18.4 mt -80.1 131.94 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.729 HD12 ' HD2' ' A' ' 40' ' ' ARG . 0.6 OUTLIER -116.6 -71.1 0.76 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.357 179.936 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -92.78 154.76 18.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.6 t -159.4 109.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 68.1 m -117.85 -72.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.953 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.88 -79.93 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.07 92.2 0.08 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -163.91 -81.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 0.8 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.3 m95 -95.7 123.69 39.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 108.036 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.1 t-105 -115.76 148.48 39.77 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . 0.583 ' HG3' ' H ' ' A' ' 39' ' ' ALA . 0.7 OUTLIER -80.84 168.87 18.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 110.35 179.939 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.583 ' H ' ' HG3' ' A' ' 38' ' ' GLU . . . -135.1 112.17 10.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.238 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . 0.729 ' HD2' HD12 ' A' ' 29' ' ' LEU . 16.2 ttt85 -133.52 95.22 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -86.86 158.52 19.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.455 ' HB2' ' HD2' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -107.09 -9.84 16.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.5 m -75.08 -62.37 1.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.24 -69.35 0.86 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.374 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.66 64.93 0.11 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -112.74 153.69 27.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 0.743 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.5 t -148.96 149.31 30.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.418 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -176.39 -176.96 45.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.967 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.469 ' O ' HG22 ' A' ' 50' ' ' ILE . 10.7 m-85 -105.94 112.48 25.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.469 HG22 ' O ' ' A' ' 49' ' ' TYR . 0.3 OUTLIER -152.39 159.79 32.2 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.241 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HG2' ' CE2' ' A' ' 54' ' ' TYR . 17.9 Cg_endo -80.5 136.1 10.87 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.5 1.789 . . . . 0.0 110.939 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' SER . . . . . 0.428 ' O ' HG23 ' A' ' 55' ' ' VAL . 1.2 t -95.82 42.49 1.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.962 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -100.24 -11.54 20.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.456 ' CE2' ' HG2' ' A' ' 51' ' ' PRO . 14.1 m-85 -90.61 27.58 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 111.021 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.428 HG23 ' O ' ' A' ' 52' ' ' SER . 29.7 m -117.41 154.95 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.78 156.67 72.73 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.249 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -76.15 161.93 34.77 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.509 1.794 . . . . 0.0 110.955 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 44.8 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 25.5 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.5 tp -145.05 113.63 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -100.12 115.64 30.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.431 ' H ' HG21 ' A' ' 5' ' ' VAL . 11.0 m -95.73 136.92 25.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.84 143.99 25.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.5 tp -120.64 -75.35 0.59 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 87.5 m-85 -101.16 140.55 35.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 111.029 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -109.23 -174.86 2.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.601 1.188 . . . . 0.0 109.232 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -157.08 143.55 18.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.456 ' HG2' ' HB3' ' A' ' 19' ' ' SER . 38.7 mt-10 -107.62 133.45 52.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 110.351 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -141.87 173.36 11.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 43.4 mtt-85 -121.78 55.32 1.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.14 169.73 15.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -93.53 -11.69 31.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -109.39 24.65 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -170.8 104.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.81 -179.26 4.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.456 ' HB3' ' HG2' ' A' ' 11' ' ' GLU . 0.5 OUTLIER -87.79 116.81 26.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.984 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -92.59 168.55 11.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 31.5 m80 -137.62 139.91 40.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.579 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.17 141.81 57.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.03 17.08 28.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.102 . . . . 0.0 111.01 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -115.03 136.05 53.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.737 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.47 159.66 16.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.413 ' CE2' ' HB2' ' A' ' 39' ' ' ALA . 0.3 OUTLIER -134.75 144.39 47.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 25.4 mm-40 -103.98 137.59 41.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.544 HG23 ' CZ2' ' A' ' 37' ' ' TRP . 1.1 pt -62.51 139.85 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.451 ' HB2' ' CB ' ' A' ' 39' ' ' ALA . 0.1 OUTLIER -144.1 -81.92 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -89.64 145.05 25.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.18 100.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 110.094 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -82.88 -54.55 5.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -139.04 -77.99 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.095 . . . . 0.0 110.341 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.92 95.76 0.1 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.064 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -172.25 -60.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 0.796 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -117.32 150.04 39.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.544 ' CZ2' HG23 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -123.1 136.85 54.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 179.929 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -122.96 122.15 37.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.09 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.451 ' CB ' ' HB2' ' A' ' 29' ' ' LEU . . . -167.71 -157.18 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.243 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 22.6 mmm-85 -125.32 -170.83 2.24 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.3 m -126.16 143.89 50.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.409 1.068 . . . . 0.0 110.031 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.462 ' HA ' HD12 ' A' ' 42' ' ' LEU . 0.3 OUTLIER -91.65 -9.93 42.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.242 -179.918 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -90.71 -40.19 12.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.407 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 8.7 p -129.04 -73.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.417 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.47 53.31 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 0.0 110.956 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -116.03 107.98 15.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 0.757 . . . . 0.0 110.322 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 4.0 t -86.05 140.24 30.44 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.29 -153.98 9.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -124.8 115.54 20.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 5.6 pt -126.52 150.57 71.03 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -83.86 139.39 8.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.577 1.83 . . . . 0.0 111.064 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 99.3 p -106.28 59.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.979 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -119.66 -17.28 8.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 50.0 m-85 -110.57 44.78 1.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.449 ' H ' HG22 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -117.78 167.43 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -148.54 92.11 4.56 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -72.26 131.76 18.33 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.778 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 33.9 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.921 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 110.427 -0.212 . . . . 0.0 110.427 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.512 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.1 mp -110.16 127.52 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.65 ' HB2' ' HB3' ' A' ' 26' ' ' PHE . 58.8 m-85 -83.38 -175.86 6.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 111.047 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.423 HG21 ' CG2' ' A' ' 58' ' ' VAL . 1.7 m -123.49 146.14 29.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.32 87.95 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.43 24.62 11.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.108 . . . . 0.0 109.274 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -142.45 111.2 6.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.2 p-10 -99.9 148.23 24.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 109.255 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . 0.625 ' HD1' ' H ' ' A' ' 11' ' ' GLU . 0.2 OUTLIER -146.95 177.66 8.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.625 ' H ' ' HD1' ' A' ' 10' ' ' TYR . 42.9 mt-10 -128.7 156.52 43.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -150.62 147.04 26.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.33 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -122.19 31.43 6.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 110.238 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.492 HG22 ' H ' ' A' ' 16' ' ' ASP . 85.5 m -115.76 146.98 41.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 110.428 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -78.41 -19.0 54.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . 0.492 ' H ' HG22 ' A' ' 14' ' ' THR . 73.1 m-20 -79.03 -25.91 43.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -108.99 -163.9 0.9 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 7.0 tp -163.93 156.33 17.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.88 151.36 38.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.943 -179.903 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -136.19 152.94 51.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 111.006 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.4 167.23 21.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.569 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.462 ' H ' ' HG2' ' A' ' 22' ' ' LYS . 10.5 pttp -72.82 156.98 38.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.595 1.184 . . . . 0.0 109.234 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.34 65.91 1.16 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -169.31 164.76 10.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.512 ' HD3' HD23 ' A' ' 3' ' ' LEU . 11.0 mttt -94.55 -174.09 3.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.412 1.07 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.65 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.5 OUTLIER -147.79 115.98 6.54 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.074 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.27 125.78 50.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.295 -179.918 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.467 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -79.64 141.79 14.85 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.449 1.093 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 8.7 tp -157.74 -55.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.244 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.73 ' HB3' ' H ' ' A' ' 38' ' ' GLU . 49.6 t-20 -93.53 106.95 18.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.8 p -131.75 49.02 2.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.975 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 51.9 p -139.23 42.48 2.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.632 1.208 . . . . 0.0 109.992 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -137.56 -75.98 0.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.263 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 159.31 -84.35 0.13 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.038 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -97.03 -53.85 3.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.2 m-90 -75.36 121.44 22.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.026 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -145.05 177.81 8.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 108.034 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . 0.73 ' H ' ' HB3' ' A' ' 30' ' ' ASN . 9.4 mt-10 -87.2 154.97 20.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.293 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 114.77 5.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.91 121.39 34.21 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.467 ' HG ' ' HB ' ' A' ' 44' ' ' THR . 1.1 t -88.37 116.27 26.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.038 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 tp -87.26 31.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.3 m -137.03 -63.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.366 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' THR . . . . . 0.467 ' HB ' ' HG ' ' A' ' 41' ' ' SER . 45.7 m -69.85 -48.19 59.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 99.15 13.06 40.48 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.544 1.152 . . . . 0.0 111.057 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.94 148.27 41.53 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 69.2 p -110.71 174.93 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.419 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 162.68 -168.95 37.77 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 16.5 m-85 -108.08 134.25 51.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.479 0.753 . . . . 0.0 110.99 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.441 HG21 ' HZ ' ' A' ' 26' ' ' PHE . 3.8 tp -139.65 101.26 7.31 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.36 89.97 0.8 Allowed 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.555 1.819 . . . . 0.0 111.038 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.2 t -144.4 100.58 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.974 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 21.1 m-80 -94.14 12.12 27.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.351 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -94.64 29.62 2.25 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.58 1.175 . . . . 0.0 110.982 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -86.67 135.92 24.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -117.94 155.35 51.18 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.318 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -83.74 114.82 2.06 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.555 1.818 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . 0.423 ' CG2' HG21 ' A' ' 5' ' ' VAL . 2.4 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.467 -0.197 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -110.83 151.84 27.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.632 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 3.8 m-85 -106.35 139.72 40.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.449 ' H ' HG22 ' A' ' 5' ' ' VAL . 2.1 m -114.25 166.7 7.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.921 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -151.26 129.43 11.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -87.8 -36.42 17.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.254 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -132.58 158.07 43.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -95.41 172.54 8.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -133.74 114.51 13.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -82.15 88.73 6.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.276 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -106.21 144.39 32.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -136.96 36.77 2.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.793 HG21 ' H ' ' A' ' 15' ' ' GLU . 7.2 m -83.35 -158.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.381 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . 0.793 ' H ' HG21 ' A' ' 14' ' ' THR . 8.8 mt-10 -117.03 25.48 10.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -150.32 -51.31 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.534 ' HD2' ' HB2' ' A' ' 49' ' ' TYR . 0.6 OUTLIER -81.52 167.21 19.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.12 . . . . 0.0 109.313 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.6 mt -139.1 -178.29 5.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 109.323 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 45.4 m -114.18 130.68 56.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . 0.497 ' CD1' ' HE1' ' A' ' 26' ' ' PHE . 51.1 m-85 -113.58 -159.0 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.401 ' H ' ' HB3' ' A' ' 20' ' ' PHE . 0.2 OUTLIER -138.69 141.02 38.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.608 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.99 134.98 50.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 88.97 66.24 1.27 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.48 1.113 . . . . 0.0 110.935 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -144.09 -177.48 5.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.318 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.39 113.89 16.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.359 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.632 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 33.0 m-85 -106.52 157.34 17.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.3 tp60 -105.99 167.72 9.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 3.3 tp -103.18 140.24 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.082 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.2 tt -136.17 -73.65 0.44 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 36.7 t-20 -85.95 148.19 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 41.2 t -152.57 55.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 110.056 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.1 m -80.71 -107.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.924 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -172.93 69.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . 0.485 ' H ' ' HE1' ' A' ' 37' ' ' TRP . . . -125.06 -142.0 5.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.468 1.105 . . . . 0.0 111.052 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.93 -46.27 2.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.576 0.81 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . 0.594 ' HB2' ' HD2' ' A' ' 49' ' ' TYR . 0.9 OUTLIER -109.73 128.65 55.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 108.025 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.485 ' HE1' ' H ' ' A' ' 34' ' ' GLY . 35.5 m0 -109.92 172.33 6.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 108.008 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -90.99 155.43 18.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.519 ' H ' HG22 ' A' ' 47' ' ' THR . . . -149.45 126.41 11.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -98.17 105.5 17.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.83 137.31 41.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 110.008 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -97.19 14.14 26.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 78.6 m -103.1 -55.02 2.49 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.582 1.176 . . . . 0.0 110.413 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 54.4 m -96.56 -40.25 9.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.389 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.88 49.92 2.03 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.54 172.72 12.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.746 . . . . 0.0 110.3 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.519 HG22 ' H ' ' A' ' 39' ' ' ALA . 52.0 m -131.87 148.55 52.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -155.17 148.96 20.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.447 1.092 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.594 ' HD2' ' HB2' ' A' ' 36' ' ' TRP . 4.7 m-85 -74.81 119.43 18.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 111.041 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.406 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.3 pt -129.39 142.22 44.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -75.66 144.37 28.08 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.465 1.771 . . . . 0.0 110.977 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' SER . . . . . 0.544 ' HA ' HG22 ' A' ' 55' ' ' VAL . 3.7 t -95.21 48.0 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.022 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -109.55 -5.52 15.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -128.35 25.62 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.544 HG22 ' HA ' ' A' ' 52' ' ' SER . 2.1 t -98.42 160.17 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -157.52 91.28 2.33 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -62.85 130.09 28.24 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.529 1.805 . . . . 0.0 111.024 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 10.9 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.969 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -87.26 128.18 35.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.532 ' CD1' HG21 ' A' ' 55' ' ' VAL . 65.8 m-85 -109.98 143.69 39.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.049 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 6.5 p -97.92 143.34 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.565 1.165 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.417 ' HB1' ' H ' ' A' ' 23' ' ' GLY . . . -86.68 133.03 33.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.095 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.32 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -131.54 154.4 48.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -78.0 152.42 33.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.33 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . 0.477 ' O ' ' HA ' ' A' ' 19' ' ' SER . 12.6 m-85 -102.84 122.38 44.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 111.038 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.11 123.58 34.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.83 134.4 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.568 ' HA ' ' HE ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -122.5 55.1 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -133.41 170.36 15.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -88.64 5.62 42.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -97.16 -64.2 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.88 156.83 18.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.275 -179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.9 mp -125.0 165.27 18.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.477 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 0.3 OUTLIER -79.09 144.09 34.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.003 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -115.55 -175.12 2.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.424 ' HD1' ' HA ' ' A' ' 21' ' ' HIS . 0.0 OUTLIER -134.32 130.84 37.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.511 -179.914 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.31 153.24 31.91 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.905 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.417 ' H ' ' HB1' ' A' ' 6' ' ' ALA . . . 122.1 -41.63 1.81 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.488 1.118 . . . . 0.0 110.958 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -79.6 -179.68 7.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 110.245 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.84 -175.52 2.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -142.89 138.5 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -80.21 164.97 22.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.234 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 tt -117.23 107.45 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.36 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.1 mp -126.45 -86.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.577 ' HB2' ' HB2' ' A' ' 38' ' ' GLU . 4.0 t-20 -55.78 132.9 50.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.161 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.4 94.22 1.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.997 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.478 ' HB3' ' H ' ' A' ' 33' ' ' GLU . 0.1 OUTLIER -123.36 -91.22 0.55 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 109.992 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . 0.478 ' H ' ' HB3' ' A' ' 32' ' ' SER . 0.1 OUTLIER -118.76 -63.5 1.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 152.86 92.82 0.09 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -163.55 -71.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.339 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 27.9 m0 -120.15 106.27 11.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.137 . . . . 0.0 107.959 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -105.2 167.42 9.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.164 . . . . 0.0 108.005 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . 0.577 ' HB2' ' HB2' ' A' ' 30' ' ' ASN . 3.0 tt0 -92.14 127.25 37.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.404 1.065 . . . . 0.0 110.288 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -95.16 115.5 27.51 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.441 1.088 . . . . 0.0 109.271 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -137.18 106.21 5.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 110.253 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.5 p -92.39 151.07 20.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.948 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -105.61 27.47 8.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 28.9 m -125.55 -51.39 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -105.44 -73.34 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 110.431 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.52 63.31 0.2 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -116.29 163.35 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 0.795 . . . . 0.0 110.317 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 10.7 t -146.88 154.16 40.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.16 . . . . 0.0 110.447 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.47 -161.8 20.53 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.463 ' O ' HG23 ' A' ' 50' ' ' ILE . 48.8 m-85 -135.59 95.99 3.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 0.729 . . . . 0.0 111.015 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.463 HG23 ' O ' ' A' ' 49' ' ' TYR . 1.4 pt -157.41 150.51 18.56 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -61.65 146.76 96.55 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 16.5 t -130.2 41.43 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.009 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 31.3 t30 -101.44 28.69 5.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -114.24 22.64 13.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 111.065 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.532 HG21 ' CD1' ' A' ' 4' ' ' PHE . 33.9 m -87.64 -168.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -147.97 155.73 44.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -78.24 120.06 4.81 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.226 -179.974 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 81.6 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 30.6 mt -111.14 142.08 43.8 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.548 1.155 . . . . 0.0 109.372 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.448 ' CD1' HG22 ' A' ' 55' ' ' VAL . 93.9 m-85 -124.03 172.27 9.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 p -148.52 118.96 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.138 . . . . 0.0 109.242 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -81.07 129.59 34.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 70.6 mt -96.68 -12.04 24.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -145.13 135.74 24.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.964 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.48 ' CB ' ' HA ' ' A' ' 21' ' ' HIS . 21.7 p-10 -92.35 154.62 18.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -141.34 127.64 19.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.8 mp0 -91.5 158.53 16.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -128.8 -162.13 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.29 48.97 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -128.49 169.79 13.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.371 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -86.04 -38.89 17.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.23 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -71.06 -68.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.088 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -84.33 143.65 29.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.419 HD11 ' O ' ' A' ' 19' ' ' SER . 0.5 OUTLIER -114.3 -159.98 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.419 ' O ' HD11 ' A' ' 18' ' ' LEU . 0.9 OUTLIER -94.11 156.04 16.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . 0.469 ' O ' ' HB2' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -134.52 137.35 43.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.48 ' HA ' ' CB ' ' A' ' 9' ' ' ASP . 1.8 m80 -106.72 167.88 9.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 109.604 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.56 147.63 27.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.592 1.182 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.73 49.96 2.61 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -131.59 175.93 8.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 0.777 . . . . 0.0 110.279 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.569 ' HB3' HD11 ' A' ' 42' ' ' LEU . 1.9 mttt -105.88 159.92 15.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 64.1 m-85 -147.45 143.84 28.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.546 1.154 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.41 ' HB2' ' HB3' ' A' ' 40' ' ' ARG . 0.0 OUTLIER -137.66 137.06 38.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.245 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.5 tp -78.47 137.17 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.601 ' CD1' ' HD2' ' A' ' 40' ' ' ARG . 18.6 mt -138.28 -64.29 0.53 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.348 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -86.88 161.14 18.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' SER . . . . . 0.581 ' HA ' ' HE1' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -157.55 77.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.983 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.457 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -80.7 -92.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.591 1.182 . . . . 0.0 109.993 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . 0.457 ' H ' ' HB2' ' A' ' 32' ' ' SER . 0.6 OUTLIER -119.49 -63.92 1.33 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.358 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 155.04 92.09 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -168.49 -76.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 0.816 . . . . 0.0 109.273 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 9.2 m0 -108.83 105.62 15.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 108.036 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.581 ' HE1' ' HA ' ' A' ' 31' ' ' SER . 0.1 OUTLIER -98.79 164.66 12.13 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -77.84 171.28 15.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 110.244 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -139.14 117.31 11.83 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . 0.601 ' HD2' ' CD1' ' A' ' 29' ' ' LEU . 0.0 OUTLIER -126.88 105.57 8.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.288 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.446 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 34.7 t -83.54 151.0 25.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.981 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.569 HD11 ' HB3' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -85.97 5.22 34.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -118.01 -77.33 0.57 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.14 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 21.0 m -74.68 -67.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.446 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 102.86 14.74 26.14 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -70.61 105.14 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 0.784 . . . . 0.0 110.302 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.442 ' HG1' ' N ' ' A' ' 48' ' ' GLY . 5.7 t -80.6 154.97 27.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.393 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . 0.442 ' N ' ' HG1' ' A' ' 47' ' ' THR . . . -163.64 175.91 39.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.929 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 35.5 m-85 -109.25 89.09 2.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 0.0 110.984 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -136.84 151.05 71.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -82.99 106.81 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.534 1.807 . . . . 0.0 111.028 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 9.3 t -102.33 37.52 1.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.995 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 42.4 t30 -91.35 8.97 33.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -97.8 15.31 24.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.067 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.448 HG22 ' CD1' ' A' ' 4' ' ' PHE . 22.1 m -113.29 168.47 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.13 108.01 6.84 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -64.7 154.84 70.39 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.447 1.761 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 50.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 109.228 -179.924 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 p . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.2 mp -101.87 156.73 17.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -108.86 153.96 22.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 1.7 m -133.43 152.77 35.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.64 176.46 8.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.645 HD22 ' HD1' ' A' ' 54' ' ' TYR . 5.7 tp -99.15 -55.8 2.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -153.36 171.15 19.06 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.127 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.411 ' HB3' ' HA ' ' A' ' 21' ' ' HIS . 0.4 OUTLIER -92.08 150.06 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.278 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -129.63 164.77 23.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -108.27 125.21 51.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.271 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -153.09 157.02 39.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -139.06 51.62 1.79 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 26.6 p -132.24 -178.56 4.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.439 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -95.8 -17.85 20.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -95.99 15.84 19.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -169.74 121.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.9 mt -111.82 -176.23 2.88 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.44 127.93 37.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -118.04 -177.94 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 9' ' ' ASP . 1.4 m80 -153.0 149.59 28.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.608 1.193 . . . . 0.0 109.538 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.57 149.05 26.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.74 11.22 60.75 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.22 161.63 13.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 0.747 . . . . 0.0 110.264 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.71 174.85 7.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 4.8 t80 -164.94 115.46 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -79.89 153.86 28.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.233 -179.916 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -81.9 126.45 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.408 ' HB3' ' O ' ' A' ' 38' ' ' GLU . 0.4 OUTLIER -132.82 -65.34 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -87.36 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.65 77.45 0.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.026 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -93.52 -82.82 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -138.6 -71.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -175.0 97.07 0.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.491 1.119 . . . . 0.0 111.014 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.611 ' HB3' ' CD1' ' A' ' 36' ' ' TRP . 2.9 m-20 -157.19 -87.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . 0.611 ' CD1' ' HB3' ' A' ' 35' ' ' ASP . 1.4 m95 -118.65 173.78 6.66 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -144.59 131.26 20.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.072 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . 0.408 ' O ' ' HB3' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -129.16 127.99 42.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -163.91 -159.29 0.49 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 26.0 mtm-85 -136.62 -166.76 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.9 m -135.5 165.49 25.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.938 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.5 mp -104.22 21.6 16.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 20.0 m -111.55 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.31 -56.69 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.389 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 108.5 69.89 0.67 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.421 1.076 . . . . 0.0 111.004 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -117.77 126.94 53.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 0.0 110.305 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.402 HG23 ' O ' ' A' ' 47' ' ' THR . 3.5 t -111.3 122.06 46.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 110.357 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -150.53 -172.5 19.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -118.63 121.8 41.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 0.0 110.94 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.554 ' HB ' ' HD2' ' A' ' 51' ' ' PRO . 1.1 pp -137.91 174.64 4.08 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.554 ' HD2' ' HB ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -88.81 156.18 6.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.594 1.839 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 80.1 p -107.51 32.5 4.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.962 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -100.02 -13.58 19.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.645 ' HD1' HD22 ' A' ' 7' ' ' LEU . 78.0 m-85 -109.39 41.43 1.65 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.994 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.7 m -88.77 167.88 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -150.44 114.83 3.3 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -92.45 91.98 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.527 1.804 . . . . 0.0 110.947 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . 0.43 ' H ' HG21 ' A' ' 58' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 36.4 p . . . . . 0 N--CA 1.452 -0.363 0 CA-C-O 120.531 0.205 . . . . 0.0 110.461 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -90.94 149.44 21.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -133.63 151.1 51.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.539 HG23 ' H ' ' A' ' 6' ' ' ALA . 4.9 p -112.74 165.39 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.539 ' H ' HG23 ' A' ' 5' ' ' VAL . . . -107.18 133.66 51.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.336 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.79 -54.78 2.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -99.05 120.97 40.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.59 1.181 . . . . 0.0 110.998 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -86.44 169.13 13.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -148.8 143.07 26.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -118.76 148.37 42.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -156.3 157.68 36.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -120.91 33.63 5.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 m -103.84 171.03 7.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.66 3.63 53.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -103.62 -77.61 0.57 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.32 142.71 58.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -110.88 155.9 21.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.3 t -90.21 130.18 36.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -124.86 168.95 12.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 76.1 m80 -130.0 172.97 11.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.684 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -78.5 158.86 28.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 75.53 41.46 29.74 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.783 ' HG2' ' HG ' ' A' ' 41' ' ' SER . 0.3 OUTLIER -124.01 144.67 49.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.297 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -82.96 122.68 28.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.426 ' CE2' ' HB1' ' A' ' 39' ' ' ALA . 19.6 m-85 -122.55 139.14 54.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.47 174.3 6.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -114.72 151.1 16.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.4 mt -136.88 -96.02 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -106.4 128.85 54.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.2 m -129.88 63.2 1.54 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.958 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.17 50.52 1.62 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.026 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -137.95 -77.91 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -146.48 -140.63 3.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.577 1.173 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -91.2 -22.81 20.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.297 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -101.57 120.97 41.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.569 1.168 . . . . 0.0 107.99 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -126.17 -159.75 0.93 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 107.997 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -82.18 164.96 20.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.362 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.426 ' HB1' ' CE2' ' A' ' 26' ' ' PHE . . . -162.89 103.29 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.99 148.08 22.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.783 ' HG ' ' HG2' ' A' ' 24' ' ' GLU . 0.9 OUTLIER -130.59 153.34 48.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.97 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -94.16 8.22 42.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.8 m -92.2 -76.3 0.46 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.361 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 30.9 p -82.44 -48.71 10.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 98.8 22.55 13.46 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.531 1.144 . . . . 0.0 110.955 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.2 131.05 56.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 0.758 . . . . 0.0 110.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 14.6 p -89.73 143.31 26.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 110.377 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -133.11 165.47 23.99 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.42 ' O ' HG23 ' A' ' 50' ' ' ILE . 0.5 OUTLIER -112.41 96.48 6.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 0.792 . . . . 0.0 111.049 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.42 HG23 ' O ' ' A' ' 49' ' ' TYR . 0.8 OUTLIER -144.0 147.48 38.19 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -69.99 127.25 14.15 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.494 1.786 . . . . 0.0 110.969 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' SER . . . . . 0.622 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.5 OUTLIER -136.9 44.05 2.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -91.86 -0.99 57.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -109.73 34.46 3.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.426 1.079 . . . . 0.0 110.916 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.622 HG22 ' O ' ' A' ' 52' ' ' SER . 11.5 m -100.63 172.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -122.29 165.2 21.82 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -89.68 148.84 5.05 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.82 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m . . . . . 0 CA--C 1.531 0.235 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.72 135.35 1.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.0 m-85 -131.62 127.06 36.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 10.0 p -73.04 159.1 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.494 ' HB2' ' HA ' ' A' ' 22' ' ' LYS . . . -98.21 119.96 37.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -74.23 -67.51 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 109.329 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -146.16 155.84 43.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -102.04 167.62 9.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -127.62 127.29 43.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.48 ' HA ' ' HB3' ' A' ' 19' ' ' SER . 0.1 OUTLIER -76.66 134.33 39.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 110.394 179.901 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -145.79 140.18 26.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -112.72 2.9 16.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.4 p -86.23 174.88 8.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -96.9 -12.29 23.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.596 1.185 . . . . 0.0 110.273 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 21.9 t0 -66.88 -47.42 71.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.45 149.26 43.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.47 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.48 ' HB3' ' HA ' ' A' ' 11' ' ' GLU . 0.0 OUTLIER -102.36 118.42 36.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.046 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -87.06 -166.42 1.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.392 1.057 . . . . 0.0 110.997 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.481 ' HD1' ' N ' ' A' ' 22' ' ' LYS . 3.8 t-80 -154.75 139.35 16.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 109.603 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.494 ' HA ' ' HB2' ' A' ' 6' ' ' ALA . 3.1 pttm -75.67 167.16 22.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.16 1.39 72.54 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.505 ' OE2' ' HB ' ' A' ' 43' ' ' THR . 3.5 mt-10 -100.13 -167.46 1.45 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 0.7 . . . . 0.0 110.287 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.576 ' HZ1' ' HB3' ' A' ' 42' ' ' LEU . 2.7 ptpt -112.07 160.6 17.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -129.76 125.51 36.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -103.54 117.83 35.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.276 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.41 ' O ' HG22 ' A' ' 28' ' ' ILE . 10.2 tt -66.07 137.92 23.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 6.3 tp -145.14 -72.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -95.59 120.69 36.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' SER . . . . . 0.505 ' HA ' ' NE1' ' A' ' 37' ' ' TRP . 0.3 OUTLIER -165.96 84.6 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.977 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.44 -87.66 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -78.79 -96.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 171.77 120.71 0.56 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.49 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 5.2 t70 176.28 -83.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 0.746 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . 0.49 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 46.9 m0 -117.34 131.23 56.83 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.505 ' NE1' ' HA ' ' A' ' 31' ' ' SER . 12.0 m0 -122.72 145.16 48.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.9 mt-10 -79.54 168.27 19.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.529 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -145.95 103.5 3.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.922 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.4 ttt-85 -109.69 149.04 30.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.241 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.38 150.41 47.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.576 ' HB3' ' HZ1' ' A' ' 25' ' ' LYS . 15.3 tp -92.82 -3.35 54.84 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.505 ' HB ' ' OE2' ' A' ' 24' ' ' GLU . 3.2 m -87.14 -54.2 4.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.18 -58.38 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.404 -179.918 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 101.87 21.74 10.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 13.7 mp0 -111.73 144.11 41.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 0.77 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.529 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 11.0 t -114.59 144.81 42.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.11 158.17 24.17 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.49 1.119 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -92.38 96.77 10.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.1 pt -137.11 153.78 75.36 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.238 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -85.64 105.99 0.88 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.532 1.806 . . . . 0.0 111.052 179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.5 49.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -90.87 6.98 42.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.295 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -124.2 39.18 4.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.2 m -76.54 172.47 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.082 . . . . 0.0 109.232 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -141.92 127.47 10.73 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.63 144.65 40.2 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 28.2 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.9 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.59 126.35 22.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -93.87 -171.53 2.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.592 HG13 HG22 ' A' ' 58' ' ' VAL . 7.3 p -142.09 127.23 17.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -75.51 165.98 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.234 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.66 HD12 ' HB3' ' A' ' 54' ' ' TYR . 0.5 OUTLIER -85.08 -75.59 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . 0.541 ' HA ' ' HG3' ' A' ' 22' ' ' LYS . 1.5 m-85 -149.72 -171.2 3.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.926 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.452 ' HD2' ' HA ' ' A' ' 21' ' ' HIS . 47.1 m-20 -73.95 148.1 42.47 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -116.25 -170.22 1.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -135.94 109.73 8.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.593 1.183 . . . . 0.0 110.299 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.93 125.04 36.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.4 ptm180 -128.6 -3.68 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.281 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.92 -177.86 3.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.11 . . . . 0.0 110.391 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -121.21 49.74 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 110.301 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -138.08 -68.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.603 1.189 . . . . 0.0 109.245 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 31.5 p-10 -82.67 -170.34 2.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.464 HD13 ' HB2' ' A' ' 46' ' ' GLU . 6.3 mt -139.03 -175.66 4.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 91.5 p -103.66 146.95 27.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 110.02 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -113.41 159.87 19.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.452 ' HA ' ' HD2' ' A' ' 9' ' ' ASP . 4.8 m80 -111.41 152.84 26.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.527 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.541 ' HG3' ' HA ' ' A' ' 8' ' ' TYR . 0.0 OUTLIER -67.41 134.26 51.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.93 66.47 2.36 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.046 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -123.17 -165.29 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 30.6 mmtt -104.38 137.69 41.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . 0.526 ' CE1' ' HB1' ' A' ' 39' ' ' ALA . 0.7 OUTLIER -133.78 99.94 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.912 -179.932 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -93.89 149.35 21.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 110.258 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.499 HG13 ' H ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -111.83 157.27 12.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.418 1.074 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.499 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.3 OUTLIER -168.87 -62.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -74.29 133.24 42.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.359 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.8 p -167.51 81.66 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.388 1.055 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.95 -70.43 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.973 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 14.7 mt-10 -120.23 -118.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -147.07 104.52 0.29 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.517 1.135 . . . . 0.0 111.055 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -163.41 -79.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.0 m0 -126.02 150.52 48.04 Favored 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.4 m-90 -121.69 141.21 51.38 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -82.06 127.46 33.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.226 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.526 ' HB1' ' CE1' ' A' ' 26' ' ' PHE . . . -119.89 82.57 1.91 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.11 129.92 39.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.363 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.7 t -91.66 141.15 29.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.4 pp -99.94 13.68 33.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 -81.65 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.419 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -80.42 -46.11 16.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.37 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.22 48.25 2.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 110.948 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . 0.464 ' HB2' HD13 ' A' ' 18' ' ' LEU . 6.5 pt-20 -99.39 131.96 45.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.4 t -97.64 146.68 25.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.477 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -173.58 163.45 34.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 58.3 m-85 -127.2 116.94 21.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 0.756 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -142.76 141.62 20.6 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -68.05 116.29 4.25 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.539 1.81 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -99.82 70.35 1.62 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 0.0 110.016 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -102.83 -4.74 24.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.66 ' HB3' HD12 ' A' ' 7' ' ' LEU . 7.4 m-85 -118.69 57.06 0.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.446 ' H ' HG22 ' A' ' 55' ' ' VAL . 0.6 OUTLIER -125.03 179.54 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.237 -179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -129.52 147.69 66.26 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.33 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -87.97 88.47 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.573 1.828 . . . . 0.0 110.937 -179.913 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . 0.592 HG22 HG13 ' A' ' 5' ' ' VAL . 30.8 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 71.9 p . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.7 mt -93.5 -174.67 3.56 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.579 1.174 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -134.73 -179.18 5.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.576 1.172 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.423 ' O ' HG11 ' A' ' 5' ' ' VAL . 5.9 p -134.01 135.69 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -122.93 120.69 34.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 0.0 109.358 179.902 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.594 HD23 ' HD3' ' A' ' 22' ' ' LYS . 29.4 mt -123.21 33.67 5.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -150.71 107.47 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 111.047 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.651 ' H ' ' HD2' ' A' ' 9' ' ' ASP . 0.5 OUTLIER -98.5 171.63 8.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.961 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -146.21 152.53 39.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.982 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -89.67 123.88 34.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -105.31 124.22 49.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.38 0.64 27.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -94.78 -176.98 4.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -110.06 4.11 20.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.357 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.2 t0 -81.9 -60.36 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.81 162.87 13.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.49 -174.45 2.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 t -87.39 151.97 22.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.991 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . 0.442 ' O ' ' HB3' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -143.68 143.85 31.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.961 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -105.89 145.46 31.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.6 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.594 ' HD3' HD23 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -71.32 169.41 15.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.22 48.21 3.12 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' HG2' ' OG1' ' A' ' 43' ' ' THR . 0.2 OUTLIER -155.31 158.74 39.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 0.753 . . . . 0.0 110.32 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.29 139.27 34.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.939 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -115.71 169.06 9.49 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -125.7 121.79 34.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 110.348 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -76.46 124.22 34.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.5 -64.71 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.215 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -83.01 143.11 30.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -163.11 52.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.41 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 2.1 m -79.72 -95.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . 0.431 ' HB3' ' H ' ' A' ' 34' ' ' GLY . 1.3 tt0 -90.94 -91.33 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.082 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . 0.431 ' H ' ' HB3' ' A' ' 33' ' ' GLU . . . 165.5 98.57 0.13 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.504 1.128 . . . . 0.0 110.983 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -174.55 -51.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 0.778 . . . . 0.0 109.347 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 1.8 m0 -128.64 131.47 48.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 108.078 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.534 ' HZ3' ' HA ' ' A' ' 53' ' ' ASN . 19.8 m0 -133.93 165.71 24.38 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -81.49 166.25 20.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.365 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -144.36 85.88 1.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 8.2 ttt180 -101.66 106.13 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.6 m -96.79 119.79 35.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.413 1.07 . . . . 0.0 109.996 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -92.24 6.49 46.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.514 ' OG1' ' HG2' ' A' ' 24' ' ' GLU . 2.0 p -93.47 -54.49 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 0.0 110.458 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.1 m -93.13 -65.22 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 110.416 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 120.69 54.65 0.24 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -141.54 145.82 35.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.334 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.592 ' HG1' ' H ' ' A' ' 48' ' ' GLY . 6.4 t -112.92 177.62 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.437 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . 0.592 ' H ' ' HG1' ' A' ' 47' ' ' THR . . . 159.4 174.04 28.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 110.958 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -116.78 118.5 32.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 111.009 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.419 HD13 ' HD2' ' A' ' 20' ' ' PHE . 1.0 OUTLIER -151.32 140.73 13.92 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.944 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -65.14 103.09 0.48 Allowed 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.477 1.777 . . . . 0.0 111.016 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -96.56 42.95 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.001 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . 0.534 ' HA ' ' HZ3' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -86.02 -1.11 57.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -96.35 23.08 7.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 111.048 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.41 ' H ' HG23 ' A' ' 55' ' ' VAL . 15.6 m -81.3 166.78 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.96 157.64 71.16 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -82.65 111.76 2.06 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.508 1.794 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 1.7 t . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.989 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.1 m . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 21.9 mt -92.36 139.55 30.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.466 ' CD1' HG21 ' A' ' 55' ' ' VAL . 78.5 m-85 -140.09 133.62 30.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 110.986 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.8 t -98.81 165.47 2.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 109.345 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -89.7 158.41 17.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 tt -121.02 -72.72 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -90.18 154.11 20.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.077 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -92.92 136.77 32.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . 0.566 ' O ' ' HA ' ' A' ' 19' ' ' SER . 46.7 m-85 -120.77 108.24 13.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.048 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.7 mt-10 -77.4 134.55 38.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.226 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -164.6 165.43 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 ptt85 -151.3 24.42 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.383 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -84.3 164.73 18.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.482 1.114 . . . . 0.0 110.432 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 27.7 tt0 -76.25 -24.72 54.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -87.91 -75.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.23 168.0 18.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -141.0 -170.49 3.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.39 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.566 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 87.8 p -109.86 111.12 22.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 46.2 m-85 -100.93 131.22 46.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 47.6 m-70 -115.04 156.81 24.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.539 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -67.97 142.95 55.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 108.42 -14.22 36.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.449 1.093 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -97.7 160.08 14.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 0.753 . . . . 0.0 110.294 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.51 163.25 33.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 14.9 p90 -151.11 153.62 35.39 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.532 1.145 . . . . 0.0 111.082 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.9 143.33 31.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 -179.923 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 7.2 pt -67.87 151.18 10.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -143.23 -79.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -68.58 157.46 36.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 66.6 m -162.4 75.03 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.2 p -97.57 20.79 11.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.96 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 59.3 91.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.636 1.21 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -167.75 -158.71 12.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -116.21 -3.07 12.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 109.273 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' TRP . . . . . 0.605 ' HE3' ' HB3' ' A' ' 49' ' ' TYR . 11.0 m95 -108.86 88.73 2.8 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.471 ' CE3' ' HB2' ' A' ' 52' ' ' SER . 3.6 m0 -91.73 149.59 21.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 108.024 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -75.12 162.19 28.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.597 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -139.08 119.39 13.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.338 179.904 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.32 127.06 54.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.41 119.87 33.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.3 tp -82.98 -3.86 57.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 72.6 m -89.49 -81.12 0.29 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 60.5 m -90.48 -67.83 0.82 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 140.73 71.49 0.04 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 65.1 mt-10 -122.76 119.73 31.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.555 0.797 . . . . 0.0 110.301 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' THR . . . . . 0.597 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -121.66 160.29 24.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.438 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.24 174.49 34.94 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' TYR . . . . . 0.605 ' HB3' ' HE3' ' A' ' 36' ' ' TRP . 17.8 m-85 -88.11 138.13 31.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 0.755 . . . . 0.0 110.944 -179.92 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.542 ' O ' HG22 ' A' ' 50' ' ' ILE . 1.5 tp -165.97 125.27 1.17 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.438 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.3 Cg_endo -70.44 133.72 24.94 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.581 1.832 . . . . 0.0 111.015 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' SER . . . . . 0.471 ' HB2' ' CE3' ' A' ' 37' ' ' TRP . 1.2 m -86.75 28.92 0.83 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 110.032 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -94.29 3.61 54.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.348 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -138.55 50.62 1.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.466 HG21 ' CD1' ' A' ' 4' ' ' PHE . 28.5 m -127.87 -163.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -158.43 102.88 1.67 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.42 1.075 . . . . 0.0 109.374 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -77.02 -171.48 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.512 1.796 . . . . 0.0 111.037 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.969 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 46.6 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.9 m -108.46 21.59 17.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 -179.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.579 HD21 ' NZ ' ' A' ' 25' ' ' LYS . 8.8 mp -78.15 138.62 38.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 12.5 m-85 -102.15 140.75 36.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 110.923 -179.921 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.412 HG11 ' N ' ' A' ' 6' ' ' ALA . 81.1 t -100.93 139.04 23.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.348 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.505 ' CB ' ' HA ' ' A' ' 22' ' ' LYS . . . -75.65 140.46 42.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -98.3 -63.62 1.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -142.03 -169.41 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -92.24 171.0 9.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -143.8 147.87 34.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -104.82 95.66 6.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.314 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -100.39 121.17 41.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.5 mtt180 -115.52 50.08 1.03 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.342 179.922 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -138.43 -172.03 3.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.39 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.02 -45.08 6.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 29.1 m-20 -71.03 -53.35 15.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -70.59 142.47 51.71 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -129.49 157.81 40.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 m -93.01 145.62 24.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.911 -179.911 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -143.0 170.45 15.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 1.9 t-160 -127.32 173.15 10.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.505 ' HA ' ' CB ' ' A' ' 6' ' ' ALA . 3.8 ptpt -85.82 173.74 9.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.96 -8.24 78.68 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.462 1.101 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -100.69 170.72 8.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.434 0.726 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.579 ' NZ ' HD21 ' A' ' 3' ' ' LEU . 0.6 OUTLIER -129.62 146.53 51.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 109.292 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 10.9 m-85 -118.55 130.25 55.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -95.21 150.29 20.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.67 ' O ' HD13 ' A' ' 29' ' ' LEU . 14.2 pt -68.46 152.72 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.67 HD13 ' O ' ' A' ' 28' ' ' ILE . 1.0 OUTLIER -163.03 -45.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -88.95 153.45 21.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.0 m -155.47 65.23 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 110.078 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 18.2 m -91.42 -67.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.982 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -161.79 -62.11 0.05 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.446 1.091 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 163.72 83.86 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.499 1.124 . . . . 0.0 111.034 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -151.07 -100.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 4.7 m-90 -106.2 107.16 18.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.489 1.118 . . . . 0.0 108.014 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 32.4 m0 -104.65 161.61 13.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -77.22 158.11 30.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -123.65 94.54 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 121.05 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.58 136.68 53.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.973 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 7.9 tp -89.33 25.23 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -114.06 -79.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 80.4 p -80.69 -40.25 25.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 110.358 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 83.42 44.79 6.78 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.558 1.161 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 7.7 mm-40 -116.89 128.65 55.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 0.798 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.2 p -91.3 170.44 9.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.409 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.52 139.03 2.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 48.3 m-85 -90.38 125.32 35.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.967 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.549 HD11 ' HG ' ' A' ' 52' ' ' SER . 0.5 OUTLIER -151.32 165.0 18.34 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.329 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -93.3 94.44 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.529 1.804 . . . . 0.0 110.995 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.549 ' HG ' HD11 ' A' ' 50' ' ' ILE . 0.7 OUTLIER -96.97 49.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.057 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -99.37 -9.1 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -91.81 -4.17 55.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.407 HG23 ' O ' ' A' ' 52' ' ' SER . 17.9 m -96.21 -171.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -161.21 155.36 19.12 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -79.92 -169.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 110.952 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -125.75 125.61 68.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 109.36 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 3.6 t . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' THR . . . . . 0.466 ' CG2' ' HG2' ' A' ' 27' ' ' GLN . 31.1 m -110.57 43.0 1.47 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -132.2 88.15 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.2 m-85 -133.34 122.46 23.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 111.013 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -99.4 148.55 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -105.54 119.53 39.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -98.81 10.87 40.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -155.85 113.03 3.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.95 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -85.22 163.94 18.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -116.39 146.73 42.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -109.71 118.86 37.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.283 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.14 141.41 32.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.387 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -120.5 45.03 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -95.22 172.6 8.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.413 1.07 . . . . 0.0 110.455 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -96.9 18.12 15.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.587 1.18 . . . . 0.0 110.24 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.77 -68.84 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.75 138.81 33.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.462 ' HG ' ' H ' ' A' ' 19' ' ' SER . 10.0 tp -106.98 178.65 4.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.165 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.462 ' H ' ' HG ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -94.63 141.82 28.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -117.96 178.33 4.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -145.7 156.04 43.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.626 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.482 ' HG3' ' HZ2' ' A' ' 22' ' ' LYS . 3.3 ptmm? -67.65 168.13 11.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.59 1.181 . . . . 0.0 109.337 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.61 2.77 72.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -111.36 -171.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.339 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -128.57 171.05 12.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.426 ' CE1' HD12 ' A' ' 50' ' ' ILE . 26.3 m-85 -144.56 120.95 10.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.972 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.466 ' HG2' ' CG2' ' A' ' 2' ' ' THR . 31.3 mt-30 -98.28 139.02 34.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -85.84 157.49 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.0 tt -143.82 -75.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -78.73 158.22 28.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 25.6 t -152.49 67.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.987 179.899 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.1 t -82.29 -92.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.955 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -105.66 -81.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.431 1.082 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . 0.445 ' HA2' ' CZ2' ' A' ' 37' ' ' TRP . . . 159.59 84.39 0.05 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.55 1.156 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.453 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 8.4 t0 -147.31 -78.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . 0.453 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 3.4 m0 -117.88 117.51 29.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 108.01 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.445 ' CZ2' ' HA2' ' A' ' 34' ' ' GLY . 2.0 m-90 -104.11 170.69 7.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.037 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.35 -179.98 7.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.418 ' HB1' ' HA ' ' A' ' 47' ' ' THR . . . -135.77 119.7 17.45 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.86 103.95 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 14.9 m -94.76 148.47 22.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.998 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.4 mt -98.77 -8.22 26.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.3 p -83.3 -92.82 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 110.351 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 6.7 p -81.72 -44.05 17.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 104.66 57.43 0.7 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.546 1.154 . . . . 0.0 110.934 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 66.6 mt-10 -102.87 116.7 33.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.288 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.418 ' HA ' ' HB1' ' A' ' 39' ' ' ALA . 1.5 p -97.08 179.08 5.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.344 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 154.23 176.27 26.37 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.953 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.421 ' O ' HG23 ' A' ' 50' ' ' ILE . 8.9 m-85 -113.73 106.69 14.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 111.041 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.426 HD12 ' CE1' ' A' ' 26' ' ' PHE . 1.1 pp -141.83 146.9 42.91 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -67.41 151.92 79.6 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.509 1.794 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 63.2 m -131.96 46.35 2.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.997 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -100.42 38.91 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -155.4 36.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.939 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.2 m -114.47 174.88 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -168.85 138.77 1.87 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -77.05 129.28 10.43 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 110.974 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . 0.401 ' H ' HG23 ' A' ' 58' ' ' VAL . 5.8 m -117.99 -169.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.93 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.402 ' HB ' ' H ' ' A' ' 2' ' ' THR . 2.8 t . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' THR . . . . . 0.581 ' HB ' HD22 ' A' ' 3' ' ' LEU . 16.9 p -104.58 -63.5 1.21 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.581 HD22 ' HB ' ' A' ' 2' ' ' THR . 0.1 OUTLIER -146.67 135.96 22.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.259 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.48 ' HE2' HG22 ' A' ' 55' ' ' VAL . 3.3 m-85 -99.19 161.38 13.65 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.42 HG22 ' CG2' ' A' ' 58' ' ' VAL . 7.5 t -120.48 162.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -116.21 161.54 18.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -134.58 -60.71 0.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 11.9 m-85 -115.11 163.65 15.32 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.518 1.136 . . . . 0.0 111.05 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 42.8 p30 -106.7 149.62 27.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 0.0 109.234 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -110.83 106.18 15.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.8 mt-10 -80.59 121.2 25.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -147.76 -169.92 3.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.22 68.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -136.64 164.84 27.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.335 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.69 -35.09 34.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -74.71 -59.85 2.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -99.64 126.23 45.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.11 176.26 5.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 23.4 t -118.73 139.5 51.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -129.78 -164.04 1.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 9.7 t-80 -134.45 162.44 32.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.579 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -76.01 131.92 39.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 112.16 70.93 0.58 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.924 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -163.4 157.45 19.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 110.334 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.84 143.19 26.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.432 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 20.7 m-85 -132.15 124.66 29.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.138 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.16 155.58 17.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 0.0 110.271 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.448 ' H ' HG13 ' A' ' 28' ' ' ILE . 1.5 pp -79.46 160.7 4.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.424 ' HB3' ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -155.98 -93.63 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.424 ' H ' ' HB3' ' A' ' 29' ' ' LEU . 2.0 m-20 -86.08 135.71 33.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -136.56 44.02 2.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.016 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.89 68.15 0.56 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . 0.542 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 2.6 mt-10 -140.19 -77.23 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 178.62 -113.27 0.4 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.462 1.101 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -94.73 -51.78 4.57 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.439 0.729 . . . . 0.0 109.287 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 23.0 m0 -78.03 105.93 9.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 108.053 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.542 ' HE1' ' H ' ' A' ' 33' ' ' GLU . 3.8 m0 -107.44 179.9 4.11 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.06 152.09 26.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.407 ' O ' HG21 ' A' ' 47' ' ' THR . . . -152.61 152.18 31.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . 0.511 ' HG2' ' H ' ' A' ' 41' ' ' SER . 5.6 ttm180 -110.88 -163.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 110.265 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.511 ' H ' ' HG2' ' A' ' 40' ' ' ARG . 2.6 m -150.75 148.84 29.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.033 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.571 ' O ' HD21 ' A' ' 42' ' ' LEU . 0.5 OUTLIER -97.54 10.02 40.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.1 m -106.6 -60.43 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' THR . . . . . 0.5 ' HG1' ' H ' ' A' ' 45' ' ' GLY . 7.7 p -93.06 -60.83 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.918 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.5 ' H ' ' HG1' ' A' ' 44' ' ' THR . . . 106.27 43.33 1.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -124.5 136.28 53.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 0.0 110.352 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.407 HG21 ' O ' ' A' ' 39' ' ' ALA . 2.2 m -104.9 135.18 46.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 110.378 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -153.9 167.04 32.12 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 0.0 111.019 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -59.8 134.22 56.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 111.04 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.431 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 4.1 tp -159.72 145.0 11.47 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.0 Cg_endo -92.4 147.69 2.88 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.498 1.788 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 77.3 p -121.01 34.67 5.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.062 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -96.7 -14.23 22.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 46.7 m-85 -125.27 32.96 5.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.48 HG22 ' HE2' ' A' ' 4' ' ' PHE . 13.8 m -96.73 176.54 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.37 83.15 15.61 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.15 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.33 81.22 2.79 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.512 1.796 . . . . 0.0 111.017 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . 0.486 ' H ' HG21 ' A' ' 58' ' ' VAL . 3.7 m -94.29 -178.24 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.264 179.974 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 6.5 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 53.8 m -84.64 -96.2 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.521 HD22 ' HE2' ' A' ' 25' ' ' LYS . 6.2 mt -94.7 137.89 33.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.372 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -98.37 136.74 38.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.489 HG22 ' HB2' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -122.87 141.85 41.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 179.941 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -130.2 100.82 5.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.39 -9.92 59.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.322 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 56.1 m-85 -123.84 134.72 53.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 111.053 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 p-10 -92.41 173.74 7.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -155.75 85.02 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.414 ' HG3' ' HB3' ' A' ' 19' ' ' SER . 0.8 OUTLIER -65.79 145.19 56.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.411 ' HB3' ' H ' ' A' ' 13' ' ' ARG . . . -143.87 -154.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.411 ' H ' ' HB3' ' A' ' 12' ' ' ALA . 0.0 OUTLIER -175.07 59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.28 -167.99 1.94 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.439 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.41 -36.27 15.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -93.62 -72.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.421 ' HA ' ' HD2' ' A' ' 17' ' ' ASP . 0.5 OUTLIER -67.5 99.07 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.21 -158.19 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.414 ' HB3' ' HG3' ' A' ' 11' ' ' GLU . 0.8 OUTLIER -113.24 126.54 55.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.982 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -118.34 -177.48 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.485 ' HD1' ' H ' ' A' ' 22' ' ' LYS . 0.6 OUTLIER -151.77 157.44 41.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.579 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.485 ' H ' ' HD1' ' A' ' 21' ' ' HIS . 0.0 OUTLIER -67.65 162.59 23.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.095 . . . . 0.0 109.253 -179.941 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.07 52.83 16.73 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.453 1.096 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.48 -162.71 1.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.613 0.831 . . . . 0.0 110.349 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.521 ' HE2' HD22 ' A' ' 3' ' ' LEU . 12.7 tttt -137.92 133.52 33.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.476 ' HA ' ' O ' ' A' ' 40' ' ' ARG . 68.7 m-85 -132.04 123.53 27.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -98.02 146.53 25.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -60.78 158.45 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.449 ' HA ' HD21 ' A' ' 29' ' ' LEU . 0.2 OUTLIER -158.07 -69.0 0.09 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -108.35 137.82 45.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.57 63.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.5 p -94.06 15.31 17.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 65.51 69.55 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -119.47 -110.45 2.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.929 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -129.74 -73.36 0.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 0.722 . . . . 0.0 109.298 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 7.2 m-90 -89.39 151.13 22.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 108.052 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.519 ' O ' HG23 ' A' ' 50' ' ' ILE . 11.4 m0 -114.64 178.26 4.35 Favored 'General case' 0 C--N 1.324 -0.536 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -98.17 150.15 21.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.47 ' HB2' HG22 ' A' ' 50' ' ' ILE . . . -125.87 96.17 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . 0.476 ' O ' ' HA ' ' A' ' 26' ' ' PHE . 0.1 OUTLIER -94.47 113.01 24.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.8 m -86.52 146.5 26.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.025 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.17 -6.6 37.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -94.94 -71.14 0.68 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.439 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.2 m -69.72 -38.9 77.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.09 19.64 69.3 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.566 1.166 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . 0.541 ' HG3' ' H ' ' A' ' 47' ' ' THR . 0.9 OUTLIER -98.32 156.72 16.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 0.782 . . . . 0.0 110.249 -179.949 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.541 ' H ' ' HG3' ' A' ' 46' ' ' GLU . 34.4 p -118.61 173.55 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.392 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.02 -159.49 32.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.446 1.091 . . . . 0.0 110.954 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -103.09 154.51 19.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.396 0.704 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.716 HG13 ' HD2' ' A' ' 51' ' ' PRO . 1.9 tt -150.12 140.61 14.15 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.56 1.162 . . . . 0.0 109.238 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.716 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.6 Cg_endo -83.49 137.41 8.01 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.456 1.766 . . . . 0.0 111.036 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.76 21.42 8.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 110.036 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -98.34 -12.21 21.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -137.68 46.33 2.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 111.045 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.51 HG22 ' HD3' ' A' ' 57' ' ' PRO . 34.8 m -118.66 -173.63 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . 0.489 ' HB2' HG22 ' A' ' 5' ' ' VAL . . . -139.8 89.07 11.72 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . 0.51 ' HD3' HG22 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -93.83 85.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.496 1.788 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 25.0 m -111.92 -169.15 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 2.5 t . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -121.59 20.41 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.0 mp -81.94 110.27 17.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 13.2 m-85 -69.7 136.6 51.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 44.7 t -96.1 115.05 34.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.06 134.74 33.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.479 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 0.2 OUTLIER -110.78 -53.63 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.572 1.17 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -124.15 165.8 16.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.56 -172.8 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -142.29 170.69 15.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -117.79 123.67 46.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.374 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.11 161.64 41.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 20.2 ttt85 -155.44 46.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.8 172.96 6.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.344 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.08 -44.74 19.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -71.62 -52.79 16.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -83.12 159.78 22.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.58 154.36 35.24 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.1 m -70.94 157.82 37.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.97 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.406 ' HE2' HG12 ' A' ' 50' ' ' ILE . 8.3 m-85 -140.51 173.87 11.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -136.14 153.76 51.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.631 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.479 ' HD3' ' O ' ' A' ' 7' ' ' LEU . 0.9 OUTLIER -78.28 153.7 31.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 106.66 -24.04 26.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.46 1.1 . . . . 0.0 111.038 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 47.7 mt-10 -81.89 155.72 25.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.578 0.811 . . . . 0.0 110.278 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.75 134.6 46.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 26.0 m-85 -119.0 121.93 41.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -92.21 -168.93 2.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 33.4 pt -114.06 157.32 14.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 10.1 tp -154.42 -73.54 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -93.15 153.19 18.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.56 86.95 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -92.05 -108.42 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -83.83 -78.01 0.24 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.567 1.167 . . . . 0.0 110.336 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 166.8 81.07 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.464 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 0.4 OUTLIER -145.59 -89.7 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 0.761 . . . . 0.0 109.363 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . 0.464 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 12.3 m0 -101.1 104.75 15.87 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 13.9 m0 -93.71 152.63 18.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 108.026 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -77.24 146.45 36.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.254 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -134.14 88.96 2.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 28.7 ttt180 -86.97 143.41 27.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.353 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 2.6 p -115.64 135.71 53.78 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 1.139 . . . . 0.0 110.018 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.421 ' HA ' HD13 ' A' ' 42' ' ' LEU . 12.0 tp -83.87 19.55 1.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -115.87 -67.75 0.97 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.441 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -91.3 -35.42 14.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.398 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.74 1.9 79.58 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.458 1.099 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -75.24 131.97 40.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 0.723 . . . . 0.0 110.285 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 72.9 p -114.51 -165.35 1.0 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.15 173.27 34.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -106.39 92.36 4.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.406 HG12 ' HE2' ' A' ' 20' ' ' PHE . 1.1 pp -136.16 165.26 37.0 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -96.15 140.14 0.8 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.483 1.78 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.09 58.78 0.77 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.008 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -104.14 -5.95 21.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -98.65 0.12 44.1 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.439 ' H ' HG23 ' A' ' 55' ' ' VAL . 19.6 m -105.18 -175.45 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -162.71 135.96 4.5 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.265 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -83.15 170.79 11.91 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.515 1.797 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . 0.414 ' HB ' ' H ' ' A' ' 59' ' ' ASP . 3.3 m -103.3 -155.79 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . 0.414 ' H ' ' HB ' ' A' ' 58' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 2.6 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m -110.68 33.33 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.413 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -126.06 132.95 51.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -116.34 -158.35 0.68 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.4 p -155.48 141.55 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.06 165.92 11.84 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.05 45.86 1.76 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.242 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -147.4 128.72 14.82 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.553 1.158 . . . . 0.0 111.0 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -91.34 140.0 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -116.87 -167.56 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 111.073 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -164.26 134.07 3.98 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.547 1.154 . . . . 0.0 110.281 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.37 162.77 38.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.07 45.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 50.2 p -92.43 174.14 7.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.587 1.179 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -102.58 11.23 38.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.266 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -128.21 -74.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -79.59 167.53 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.489 ' HB3' ' H ' ' A' ' 19' ' ' SER . 2.7 mp -138.3 -147.29 0.23 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.082 . . . . 0.0 109.234 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.489 ' H ' ' HB3' ' A' ' 18' ' ' LEU . 38.8 t -109.34 176.11 5.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.95 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -142.52 148.29 37.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 -179.926 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.591 ' HD1' ' H ' ' A' ' 22' ' ' LYS . 0.8 OUTLIER -108.21 145.55 34.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.622 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.591 ' H ' ' HD1' ' A' ' 21' ' ' HIS . 0.0 OUTLIER -76.2 157.29 32.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.367 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 103.55 -0.75 46.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -97.35 -162.15 0.93 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 0.754 . . . . 0.0 110.289 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -110.45 177.31 4.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.554 1.159 . . . . 0.0 109.245 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -157.89 107.69 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.559 ' HB2' ' HG3' ' A' ' 40' ' ' ARG . 4.4 mm-40 -84.81 151.29 24.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 1.073 . . . . 0.0 110.338 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 19.9 tt -105.61 135.21 44.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -151.48 -63.39 0.18 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -88.11 128.68 35.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 40.4 m -160.37 85.09 0.72 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.056 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.3 m -109.47 -90.42 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . 0.411 ' HB2' ' H ' ' A' ' 34' ' ' GLY . 0.1 OUTLIER -89.62 -85.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . 0.411 ' H ' ' HB2' ' A' ' 33' ' ' GLU . . . 164.62 71.2 0.03 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.123 . . . . 0.0 110.954 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -130.87 -74.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.14 131.46 56.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -117.05 153.51 32.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 108.055 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -82.09 162.95 22.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 92.51 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . 0.559 ' HG3' ' HB2' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -84.08 96.02 8.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 18.1 t -77.09 124.68 28.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 3.1 mt -88.37 -10.56 48.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -85.25 -73.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 110.432 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.1 p -68.27 -50.88 50.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.324 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 96.55 45.63 2.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -149.26 137.63 20.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 110.263 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 53.6 p -98.85 -164.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.455 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.45 -175.08 41.26 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.112 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.419 ' O ' HG22 ' A' ' 50' ' ' ILE . 86.7 m-85 -115.54 110.2 18.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 0.786 . . . . 0.0 111.017 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.419 HG22 ' O ' ' A' ' 49' ' ' TYR . 0.8 OUTLIER -147.65 141.46 15.72 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.292 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -87.24 138.76 4.89 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.468 1.773 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.1 m -156.92 101.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -106.29 2.66 26.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -102.87 52.76 0.78 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 11.1 m -98.02 130.57 46.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -113.92 113.7 46.88 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.58 103.86 1.73 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.542 1.812 . . . . 0.0 111.002 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 18.8 m -109.42 -162.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.355 179.891 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.446 ' H1 ' HG22 ' A' ' 1' ' ' VAL . 3.6 t . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.4 m -107.58 25.41 11.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 110.417 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -145.33 122.8 11.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.243 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.443 ' HD2' ' HB ' ' A' ' 55' ' ' VAL . 48.8 m-85 -117.82 136.64 53.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 p -117.39 145.62 22.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.488 ' HB1' ' HA ' ' A' ' 22' ' ' LYS . . . -70.32 155.6 40.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.409 HD22 ' HD1' ' A' ' 54' ' ' TYR . 4.6 tp -109.98 -73.38 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -110.54 -168.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.412 1.07 . . . . 0.0 111.048 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.428 ' HB3' ' HB3' ' A' ' 21' ' ' HIS . 0.7 OUTLIER -114.75 126.41 54.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -117.1 148.0 41.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -121.15 146.96 46.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 110.395 179.883 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.8 136.8 29.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 109.275 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -95.51 5.03 52.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.25 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.405 ' HB ' ' OD1' ' A' ' 17' ' ' ASP . 0.3 OUTLIER -73.54 141.22 46.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.388 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -78.4 -11.15 59.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -76.59 -60.37 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.405 ' OD1' ' HB ' ' A' ' 14' ' ' THR . 19.2 p-10 -102.16 175.97 5.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.505 HD11 ' HG2' ' A' ' 46' ' ' GLU . 2.4 mt -130.4 -173.77 3.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.225 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 m -86.12 149.9 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.581 1.176 . . . . 0.0 110.008 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -151.1 138.35 19.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.428 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -112.84 -171.43 1.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.579 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.488 ' HA ' ' HB1' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -85.76 173.27 10.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 105.67 -27.87 16.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.534 1.146 . . . . 0.0 110.959 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 21.2 mm-40 -102.15 161.78 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 0.799 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.74 163.26 17.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.52 ' HB3' ' HB1' ' A' ' 39' ' ' ALA . 67.0 m-85 -141.01 131.62 25.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.415 1.072 . . . . 0.0 111.016 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -87.55 163.66 16.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 110.26 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 6.3 tt -86.72 143.15 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.453 HD23 HD21 ' A' ' 30' ' ' ASN . 0.3 OUTLIER -123.33 -86.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.959 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.453 HD21 HD23 ' A' ' 29' ' ' LEU . 3.0 m-80 -84.47 160.31 20.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.41 77.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.023 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.653 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 15.0 t -82.59 -69.12 0.65 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -147.85 -77.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 175.95 80.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.494 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 2.2 t70 -149.9 -102.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.77 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . 0.494 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 21.6 m0 -107.94 111.59 23.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 108.045 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.653 ' HE1' ' H ' ' A' ' 32' ' ' SER . 12.4 m0 -112.64 177.48 4.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.571 1.169 . . . . 0.0 108.018 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -98.05 152.57 19.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.242 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.52 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -148.58 130.3 15.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.49 130.44 55.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.579 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 21.1 t -85.31 139.48 31.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.9 mt -94.48 9.91 36.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 98.3 m -114.21 -62.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -97.74 -60.26 1.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.579 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 101.42 48.91 1.36 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.11 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . 0.505 ' HG2' HD11 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -104.45 88.68 3.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 0.0 110.354 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.45 137.56 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.407 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.73 -168.05 22.08 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.473 ' HD2' ' HB3' ' A' ' 36' ' ' TRP . 2.4 m-85 -109.14 115.29 29.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 0.794 . . . . 0.0 111.021 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.1 pt -141.36 151.05 60.13 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -80.57 166.78 19.53 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.536 1.809 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.4 t -126.24 54.03 1.58 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.014 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -110.68 0.93 17.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.409 ' HD1' HD22 ' A' ' 7' ' ' LEU . 6.9 m-85 -125.13 42.89 3.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.443 ' HB ' ' HD2' ' A' ' 4' ' ' PHE . 17.5 m -121.1 125.97 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . 0.418 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -109.4 149.97 40.51 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.369 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -95.65 135.45 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.536 1.808 . . . . 0.0 110.991 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 m -120.2 -178.23 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -115.45 40.44 2.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.373 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.582 HD22 ' HE2' ' A' ' 25' ' ' LYS . 1.5 tt -75.74 109.07 9.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.663 ' HD2' HG13 ' A' ' 55' ' ' VAL . 76.5 m-85 -82.09 108.75 15.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.407 HG22 HG12 ' A' ' 58' ' ' VAL . 5.3 t -91.86 129.26 42.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -68.9 141.54 55.0 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.534 1.146 . . . . 0.0 109.227 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.4 tp -89.45 -74.47 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 -135.7 -164.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -81.68 138.59 35.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -91.38 179.98 5.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.012 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.54 94.53 1.59 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.106 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -159.2 119.82 3.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -103.1 44.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.341 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.616 ' HB ' ' HB2' ' A' ' 17' ' ' ASP . 23.4 m -91.32 157.18 17.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 21.7 tt0 -83.71 -37.39 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -78.71 -28.59 45.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.616 ' HB2' ' HB ' ' A' ' 14' ' ' THR . 0.7 OUTLIER -107.88 175.37 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -155.9 154.67 31.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.41 1.069 . . . . 0.0 109.214 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -108.83 144.77 36.26 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.108 . . . . 0.0 109.912 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -126.09 -174.36 3.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.9 m-70 -120.0 174.52 6.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 pttt -72.94 152.32 41.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.13 29.09 15.78 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.428 1.08 . . . . 0.0 111.063 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -111.2 150.19 29.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.582 ' HE2' HD22 ' A' ' 3' ' ' LEU . 11.6 mtpt -133.34 127.21 33.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -126.85 163.26 23.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -109.67 -174.94 2.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.302 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.567 HG13 ' N ' ' A' ' 29' ' ' LEU . 1.4 tp -106.31 153.96 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.567 ' N ' HG13 ' A' ' 28' ' ' ILE . 0.5 OUTLIER -149.16 -91.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.363 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -94.07 134.28 36.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -151.79 84.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 110.036 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.45 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -89.26 -95.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.933 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . 0.45 ' H ' ' HB2' ' A' ' 32' ' ' SER . 1.0 OUTLIER -162.87 69.12 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.258 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -148.59 177.78 26.61 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.424 1.078 . . . . 0.0 110.954 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -89.08 -33.51 17.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 0.727 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 24.7 m95 -90.58 102.93 15.67 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.43 ' O ' ' HA ' ' A' ' 49' ' ' TYR . 3.6 m0 -106.8 168.88 8.88 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -93.65 143.62 26.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -133.72 131.78 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 12.7 ttm180 -114.48 132.68 56.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 110.268 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.461 ' O ' ' HA2' ' A' ' 45' ' ' GLY . 70.8 m -95.79 132.36 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.614 1.196 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.0 -8.74 57.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -90.93 -79.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 110.418 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.6 p -82.43 -44.66 15.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 110.491 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.461 ' HA2' ' O ' ' A' ' 41' ' ' SER . . . 100.89 17.57 22.73 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.437 1.085 . . . . 0.0 110.951 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -74.19 129.45 37.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 42.3 m -92.69 155.81 17.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.58 1.175 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -174.52 153.96 17.63 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.43 ' HA ' ' O ' ' A' ' 37' ' ' TRP . 24.6 m-85 -103.67 106.06 16.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -117.21 163.57 22.73 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -84.23 167.15 12.36 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.519 1.8 . . . . 0.0 111.002 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 5.3 t -111.54 43.82 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -112.17 3.23 17.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -138.15 47.92 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.963 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.663 HG13 ' HD2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -124.22 148.82 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . 0.47 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -123.18 146.84 50.24 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.188 . . . . 0.0 109.328 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . 0.47 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.2 Cg_endo -103.06 106.24 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.505 1.792 . . . . 0.0 110.989 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . 0.407 HG12 HG22 ' A' ' 5' ' ' VAL . 27.4 m -87.4 173.89 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.159 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 p -118.95 -83.44 0.65 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 110.405 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.43 ' H ' ' HG ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -117.39 165.57 13.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -151.34 141.41 22.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 110.97 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.6 m -122.87 129.49 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -94.12 141.21 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.287 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -123.58 31.86 5.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -152.27 118.27 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 111.064 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.445 ' OD1' ' HG2' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.41 167.93 10.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.592 1.183 . . . . 0.0 109.257 -179.924 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -163.43 108.05 1.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 110.991 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -78.35 114.56 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 18' ' ' LEU . . . -109.75 140.6 43.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -124.87 43.46 3.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.296 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.2 m -112.97 -162.91 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.388 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.09 28.82 6.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 110.342 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.23 -65.43 1.15 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.88 -167.34 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.47 ' O ' ' HB2' ' A' ' 12' ' ' ALA . 2.5 tp -140.06 -142.76 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 15.7 p -137.54 147.44 45.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.982 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 17.5 t80 -129.05 141.49 51.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.983 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.0 m170 -106.1 139.59 40.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.56 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.445 ' HG2' ' OD1' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -74.83 -176.67 2.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.248 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 76.18 2.29 72.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.521 1.138 . . . . 0.0 111.076 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.435 ' HB3' ' H ' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -105.66 -155.15 0.53 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 0.775 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.455 ' HD2' ' HB2' ' A' ' 42' ' ' LEU . 9.8 ptpt -132.65 168.87 17.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -138.84 112.84 8.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.985 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 6.9 mt-30 -99.02 137.97 36.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 18.4 mt -80.1 131.94 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.729 HD12 ' HD2' ' A' ' 40' ' ' ARG . 0.6 OUTLIER -116.6 -71.1 0.76 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.357 179.936 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -92.78 154.76 18.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.6 t -159.4 109.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 68.1 m -117.85 -72.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.953 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.88 -79.93 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.07 92.2 0.08 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -163.91 -81.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 0.8 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.3 m95 -95.7 123.69 39.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 108.036 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.1 t-105 -115.76 148.48 39.77 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.583 ' HG3' ' H ' ' A' ' 39' ' ' ALA . 0.7 OUTLIER -80.84 168.87 18.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 110.35 179.939 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.583 ' H ' ' HG3' ' A' ' 38' ' ' GLU . . . -135.1 112.17 10.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.238 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . 0.729 ' HD2' HD12 ' A' ' 29' ' ' LEU . 16.2 ttt85 -133.52 95.22 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -86.86 158.52 19.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.455 ' HB2' ' HD2' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -107.09 -9.84 16.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.5 m -75.08 -62.37 1.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.24 -69.35 0.86 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.374 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.66 64.93 0.11 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -112.74 153.69 27.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 0.743 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.5 t -148.96 149.31 30.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.418 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -176.39 -176.96 45.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.967 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.469 ' O ' HG22 ' A' ' 50' ' ' ILE . 10.7 m-85 -105.94 112.48 25.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.469 HG22 ' O ' ' A' ' 49' ' ' TYR . 0.3 OUTLIER -152.39 159.79 32.2 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.241 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HG2' ' CE2' ' A' ' 54' ' ' TYR . 17.9 Cg_endo -80.5 136.1 10.87 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.5 1.789 . . . . 0.0 110.939 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.428 ' O ' HG23 ' A' ' 55' ' ' VAL . 1.2 t -95.82 42.49 1.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.962 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -100.24 -11.54 20.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.456 ' CE2' ' HG2' ' A' ' 51' ' ' PRO . 14.1 m-85 -90.61 27.58 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 111.021 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.428 HG23 ' O ' ' A' ' 52' ' ' SER . 29.7 m -117.41 154.95 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.78 156.67 72.73 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.249 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -76.15 161.93 34.77 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.509 1.794 . . . . 0.0 110.955 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 44.8 t -105.83 -87.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.567 HG13 ' HA ' ' A' ' 59' ' ' ASP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 25.5 p -132.55 36.2 3.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.5 tp -145.05 113.63 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -100.12 115.64 30.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.431 ' H ' HG21 ' A' ' 5' ' ' VAL . 11.0 m -95.73 136.92 25.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.84 143.99 25.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.5 tp -120.64 -75.35 0.59 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 87.5 m-85 -101.16 140.55 35.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 111.029 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -109.23 -174.86 2.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.601 1.188 . . . . 0.0 109.232 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -157.08 143.55 18.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.456 ' HG2' ' HB3' ' A' ' 19' ' ' SER . 38.7 mt-10 -107.62 133.45 52.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 110.351 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -141.87 173.36 11.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 43.4 mtt-85 -121.78 55.32 1.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.14 169.73 15.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -93.53 -11.69 31.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -109.39 24.65 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -170.8 104.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.81 -179.26 4.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.456 ' HB3' ' HG2' ' A' ' 11' ' ' GLU . 0.5 OUTLIER -87.79 116.81 26.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.984 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -92.59 168.55 11.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 31.5 m80 -137.62 139.91 40.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.579 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.17 141.81 57.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.03 17.08 28.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.102 . . . . 0.0 111.01 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -115.03 136.05 53.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.737 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.47 159.66 16.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.413 ' CE2' ' HB2' ' A' ' 39' ' ' ALA . 0.3 OUTLIER -134.75 144.39 47.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 25.4 mm-40 -103.98 137.59 41.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.544 HG23 ' CZ2' ' A' ' 37' ' ' TRP . 1.1 pt -62.51 139.85 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.451 ' HB2' ' CB ' ' A' ' 39' ' ' ALA . 0.1 OUTLIER -144.1 -81.92 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -89.64 145.05 25.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.18 100.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 110.094 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -82.88 -54.55 5.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -139.04 -77.99 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.095 . . . . 0.0 110.341 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.92 95.76 0.1 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.064 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -172.25 -60.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 0.796 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -117.32 150.04 39.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.544 ' CZ2' HG23 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -123.1 136.85 54.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 179.929 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -122.96 122.15 37.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.09 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.451 ' CB ' ' HB2' ' A' ' 29' ' ' LEU . . . -167.71 -157.18 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.243 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 22.6 mmm-85 -125.32 -170.83 2.24 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.3 m -126.16 143.89 50.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.409 1.068 . . . . 0.0 110.031 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.462 ' HA ' HD12 ' A' ' 42' ' ' LEU . 0.3 OUTLIER -91.65 -9.93 42.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.242 -179.918 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -90.71 -40.19 12.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.407 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 8.7 p -129.04 -73.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.417 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.47 53.31 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 0.0 110.956 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -116.03 107.98 15.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 0.757 . . . . 0.0 110.322 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 4.0 t -86.05 140.24 30.44 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.29 -153.98 9.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -124.8 115.54 20.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 5.6 pt -126.52 150.57 71.03 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -83.86 139.39 8.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.577 1.83 . . . . 0.0 111.064 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 99.3 p -106.28 59.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.979 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -119.66 -17.28 8.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 50.0 m-85 -110.57 44.78 1.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.449 ' H ' HG22 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -117.78 167.43 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -148.54 92.11 4.56 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -72.26 131.76 18.33 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.778 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 33.9 m -111.87 137.93 42.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . 0.567 ' HA ' HG13 ' A' ' 1' ' ' VAL . 2.0 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -89.14 53.19 2.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.427 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.512 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.1 mp -110.16 127.52 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.65 ' HB2' ' HB3' ' A' ' 26' ' ' PHE . 58.8 m-85 -83.38 -175.86 6.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 111.047 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.423 HG21 ' CG2' ' A' ' 58' ' ' VAL . 1.7 m -123.49 146.14 29.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.32 87.95 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.43 24.62 11.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.108 . . . . 0.0 109.274 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -142.45 111.2 6.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.2 p-10 -99.9 148.23 24.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 109.255 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.625 ' HD1' ' H ' ' A' ' 11' ' ' GLU . 0.2 OUTLIER -146.95 177.66 8.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.625 ' H ' ' HD1' ' A' ' 10' ' ' TYR . 42.9 mt-10 -128.7 156.52 43.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -150.62 147.04 26.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.33 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -122.19 31.43 6.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 110.238 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.492 HG22 ' H ' ' A' ' 16' ' ' ASP . 85.5 m -115.76 146.98 41.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 110.428 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -78.41 -19.0 54.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.492 ' H ' HG22 ' A' ' 14' ' ' THR . 73.1 m-20 -79.03 -25.91 43.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -108.99 -163.9 0.9 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 7.0 tp -163.93 156.33 17.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.88 151.36 38.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.943 -179.903 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -136.19 152.94 51.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 111.006 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.4 167.23 21.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.569 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.462 ' H ' ' HG2' ' A' ' 22' ' ' LYS . 10.5 pttp -72.82 156.98 38.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.595 1.184 . . . . 0.0 109.234 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.34 65.91 1.16 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -169.31 164.76 10.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.512 ' HD3' HD23 ' A' ' 3' ' ' LEU . 11.0 mttt -94.55 -174.09 3.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.412 1.07 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.65 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.5 OUTLIER -147.79 115.98 6.54 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.074 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.27 125.78 50.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.295 -179.918 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.467 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -79.64 141.79 14.85 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.449 1.093 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 8.7 tp -157.74 -55.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.244 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.73 ' HB3' ' H ' ' A' ' 38' ' ' GLU . 49.6 t-20 -93.53 106.95 18.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.8 p -131.75 49.02 2.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.975 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 51.9 p -139.23 42.48 2.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.632 1.208 . . . . 0.0 109.992 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -137.56 -75.98 0.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.263 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 159.31 -84.35 0.13 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.038 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -97.03 -53.85 3.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.2 m-90 -75.36 121.44 22.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.026 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -145.05 177.81 8.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 108.034 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.73 ' H ' ' HB3' ' A' ' 30' ' ' ASN . 9.4 mt-10 -87.2 154.97 20.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.293 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 114.77 5.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.91 121.39 34.21 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.467 ' HG ' ' HB ' ' A' ' 44' ' ' THR . 1.1 t -88.37 116.27 26.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.038 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 tp -87.26 31.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.3 m -137.03 -63.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.366 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' THR . . . . . 0.467 ' HB ' ' HG ' ' A' ' 41' ' ' SER . 45.7 m -69.85 -48.19 59.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 99.15 13.06 40.48 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.544 1.152 . . . . 0.0 111.057 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.94 148.27 41.53 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 69.2 p -110.71 174.93 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.419 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 162.68 -168.95 37.77 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 16.5 m-85 -108.08 134.25 51.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.479 0.753 . . . . 0.0 110.99 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.441 HG21 ' HZ ' ' A' ' 26' ' ' PHE . 3.8 tp -139.65 101.26 7.31 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.36 89.97 0.8 Allowed 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.555 1.819 . . . . 0.0 111.038 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.2 t -144.4 100.58 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.974 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 21.1 m-80 -94.14 12.12 27.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.351 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -94.64 29.62 2.25 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.58 1.175 . . . . 0.0 110.982 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -86.67 135.92 24.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -117.94 155.35 51.18 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.318 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -83.74 114.82 2.06 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.555 1.818 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . 0.423 ' CG2' HG21 ' A' ' 5' ' ' VAL . 2.4 t -107.39 62.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 4.6 t70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.318 179.948 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.581 HG23 ' H ' ' A' ' 2' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' THR . . . . . 0.581 ' H ' HG23 ' A' ' 1' ' ' VAL . 0.0 OUTLIER -122.53 46.49 2.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 110.467 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -110.83 151.84 27.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.632 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 3.8 m-85 -106.35 139.72 40.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.449 ' H ' HG22 ' A' ' 5' ' ' VAL . 2.1 m -114.25 166.7 7.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.921 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -151.26 129.43 11.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -87.8 -36.42 17.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.254 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -132.58 158.07 43.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -95.41 172.54 8.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -133.74 114.51 13.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -82.15 88.73 6.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.276 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -106.21 144.39 32.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -136.96 36.77 2.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.793 HG21 ' H ' ' A' ' 15' ' ' GLU . 7.2 m -83.35 -158.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.381 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.793 ' H ' HG21 ' A' ' 14' ' ' THR . 8.8 mt-10 -117.03 25.48 10.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -150.32 -51.31 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.534 ' HD2' ' HB2' ' A' ' 49' ' ' TYR . 0.6 OUTLIER -81.52 167.21 19.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.12 . . . . 0.0 109.313 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.6 mt -139.1 -178.29 5.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 109.323 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 45.4 m -114.18 130.68 56.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.497 ' CD1' ' HE1' ' A' ' 26' ' ' PHE . 51.1 m-85 -113.58 -159.0 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.401 ' H ' ' HB3' ' A' ' 20' ' ' PHE . 0.2 OUTLIER -138.69 141.02 38.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.608 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.99 134.98 50.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 88.97 66.24 1.27 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.48 1.113 . . . . 0.0 110.935 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -144.09 -177.48 5.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.318 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.39 113.89 16.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.359 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.632 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 33.0 m-85 -106.52 157.34 17.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.3 tp60 -105.99 167.72 9.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 3.3 tp -103.18 140.24 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.082 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.2 tt -136.17 -73.65 0.44 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 36.7 t-20 -85.95 148.19 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 41.2 t -152.57 55.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 110.056 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.1 m -80.71 -107.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.924 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -172.93 69.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . 0.485 ' H ' ' HE1' ' A' ' 37' ' ' TRP . . . -125.06 -142.0 5.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.468 1.105 . . . . 0.0 111.052 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.93 -46.27 2.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.576 0.81 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . 0.594 ' HB2' ' HD2' ' A' ' 49' ' ' TYR . 0.9 OUTLIER -109.73 128.65 55.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 108.025 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.485 ' HE1' ' H ' ' A' ' 34' ' ' GLY . 35.5 m0 -109.92 172.33 6.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 108.008 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -90.99 155.43 18.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.519 ' H ' HG22 ' A' ' 47' ' ' THR . . . -149.45 126.41 11.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -98.17 105.5 17.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.83 137.31 41.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 110.008 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -97.19 14.14 26.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 78.6 m -103.1 -55.02 2.49 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.582 1.176 . . . . 0.0 110.413 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 54.4 m -96.56 -40.25 9.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.389 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.88 49.92 2.03 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.54 172.72 12.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.746 . . . . 0.0 110.3 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.519 HG22 ' H ' ' A' ' 39' ' ' ALA . 52.0 m -131.87 148.55 52.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -155.17 148.96 20.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.447 1.092 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.594 ' HD2' ' HB2' ' A' ' 36' ' ' TRP . 4.7 m-85 -74.81 119.43 18.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 111.041 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.406 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.3 pt -129.39 142.22 44.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -75.66 144.37 28.08 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.465 1.771 . . . . 0.0 110.977 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.544 ' HA ' HG22 ' A' ' 55' ' ' VAL . 3.7 t -95.21 48.0 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.022 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -109.55 -5.52 15.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -128.35 25.62 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.544 HG22 ' HA ' ' A' ' 52' ' ' SER . 2.1 t -98.42 160.17 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -157.52 91.28 2.33 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -62.85 130.09 28.24 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.529 1.805 . . . . 0.0 111.024 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 10.9 m -128.8 168.12 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.34 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -99.6 50.56 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.393 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -87.26 128.18 35.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.532 ' CD1' HG21 ' A' ' 55' ' ' VAL . 65.8 m-85 -109.98 143.69 39.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.049 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 6.5 p -97.92 143.34 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.565 1.165 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.417 ' HB1' ' H ' ' A' ' 23' ' ' GLY . . . -86.68 133.03 33.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.095 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.32 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -131.54 154.4 48.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -78.0 152.42 33.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.33 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.477 ' O ' ' HA ' ' A' ' 19' ' ' SER . 12.6 m-85 -102.84 122.38 44.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 111.038 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.11 123.58 34.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.83 134.4 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.568 ' HA ' ' HE ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -122.5 55.1 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -133.41 170.36 15.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -88.64 5.62 42.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -97.16 -64.2 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.88 156.83 18.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.275 -179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.9 mp -125.0 165.27 18.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.477 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 0.3 OUTLIER -79.09 144.09 34.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.003 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -115.55 -175.12 2.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.424 ' HD1' ' HA ' ' A' ' 21' ' ' HIS . 0.0 OUTLIER -134.32 130.84 37.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.511 -179.914 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.31 153.24 31.91 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.905 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.417 ' H ' ' HB1' ' A' ' 6' ' ' ALA . . . 122.1 -41.63 1.81 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.488 1.118 . . . . 0.0 110.958 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -79.6 -179.68 7.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 110.245 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.84 -175.52 2.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -142.89 138.5 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -80.21 164.97 22.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.234 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 tt -117.23 107.45 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.36 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.1 mp -126.45 -86.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.577 ' HB2' ' HB2' ' A' ' 38' ' ' GLU . 4.0 t-20 -55.78 132.9 50.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.161 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.4 94.22 1.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.997 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.478 ' HB3' ' H ' ' A' ' 33' ' ' GLU . 0.1 OUTLIER -123.36 -91.22 0.55 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 109.992 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . 0.478 ' H ' ' HB3' ' A' ' 32' ' ' SER . 0.1 OUTLIER -118.76 -63.5 1.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 152.86 92.82 0.09 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -163.55 -71.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.339 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 27.9 m0 -120.15 106.27 11.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.137 . . . . 0.0 107.959 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -105.2 167.42 9.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.164 . . . . 0.0 108.005 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.577 ' HB2' ' HB2' ' A' ' 30' ' ' ASN . 3.0 tt0 -92.14 127.25 37.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.404 1.065 . . . . 0.0 110.288 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -95.16 115.5 27.51 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.441 1.088 . . . . 0.0 109.271 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -137.18 106.21 5.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 110.253 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.5 p -92.39 151.07 20.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.948 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -105.61 27.47 8.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 28.9 m -125.55 -51.39 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -105.44 -73.34 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 110.431 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.52 63.31 0.2 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -116.29 163.35 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 0.795 . . . . 0.0 110.317 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 10.7 t -146.88 154.16 40.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.16 . . . . 0.0 110.447 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.47 -161.8 20.53 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.463 ' O ' HG23 ' A' ' 50' ' ' ILE . 48.8 m-85 -135.59 95.99 3.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 0.729 . . . . 0.0 111.015 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.463 HG23 ' O ' ' A' ' 49' ' ' TYR . 1.4 pt -157.41 150.51 18.56 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -61.65 146.76 96.55 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 16.5 t -130.2 41.43 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.009 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 31.3 t30 -101.44 28.69 5.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -114.24 22.64 13.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 111.065 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.532 HG21 ' CD1' ' A' ' 4' ' ' PHE . 33.9 m -87.64 -168.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -147.97 155.73 44.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -78.24 120.06 4.81 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t -95.61 -78.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.226 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 10.2 t70 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.105 . . . . 0.0 109.249 -179.885 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.407 ' HB ' ' H ' ' A' ' 2' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' THR . . . . . 0.407 ' H ' ' HB ' ' A' ' 1' ' ' VAL . 81.6 p -115.99 30.89 7.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.359 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 30.6 mt -111.14 142.08 43.8 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.548 1.155 . . . . 0.0 109.372 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.448 ' CD1' HG22 ' A' ' 55' ' ' VAL . 93.9 m-85 -124.03 172.27 9.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 p -148.52 118.96 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.138 . . . . 0.0 109.242 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -81.07 129.59 34.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 70.6 mt -96.68 -12.04 24.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -145.13 135.74 24.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.964 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.48 ' CB ' ' HA ' ' A' ' 21' ' ' HIS . 21.7 p-10 -92.35 154.62 18.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -141.34 127.64 19.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.8 mp0 -91.5 158.53 16.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -128.8 -162.13 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.29 48.97 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -128.49 169.79 13.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.371 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -86.04 -38.89 17.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.23 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -71.06 -68.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.088 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -84.33 143.65 29.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.419 HD11 ' O ' ' A' ' 19' ' ' SER . 0.5 OUTLIER -114.3 -159.98 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.419 ' O ' HD11 ' A' ' 18' ' ' LEU . 0.9 OUTLIER -94.11 156.04 16.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.469 ' O ' ' HB2' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -134.52 137.35 43.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.48 ' HA ' ' CB ' ' A' ' 9' ' ' ASP . 1.8 m80 -106.72 167.88 9.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 109.604 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.56 147.63 27.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.592 1.182 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.73 49.96 2.61 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -131.59 175.93 8.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 0.777 . . . . 0.0 110.279 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.569 ' HB3' HD11 ' A' ' 42' ' ' LEU . 1.9 mttt -105.88 159.92 15.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 64.1 m-85 -147.45 143.84 28.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.546 1.154 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.41 ' HB2' ' HB3' ' A' ' 40' ' ' ARG . 0.0 OUTLIER -137.66 137.06 38.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.245 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.5 tp -78.47 137.17 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.601 ' CD1' ' HD2' ' A' ' 40' ' ' ARG . 18.6 mt -138.28 -64.29 0.53 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.348 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -86.88 161.14 18.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' SER . . . . . 0.581 ' HA ' ' HE1' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -157.55 77.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.983 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.457 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -80.7 -92.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.591 1.182 . . . . 0.0 109.993 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . 0.457 ' H ' ' HB2' ' A' ' 32' ' ' SER . 0.6 OUTLIER -119.49 -63.92 1.33 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.358 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 155.04 92.09 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -168.49 -76.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 0.816 . . . . 0.0 109.273 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 9.2 m0 -108.83 105.62 15.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 108.036 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.581 ' HE1' ' HA ' ' A' ' 31' ' ' SER . 0.1 OUTLIER -98.79 164.66 12.13 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -77.84 171.28 15.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 110.244 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -139.14 117.31 11.83 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . 0.601 ' HD2' ' CD1' ' A' ' 29' ' ' LEU . 0.0 OUTLIER -126.88 105.57 8.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.288 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.446 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 34.7 t -83.54 151.0 25.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.981 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.569 HD11 ' HB3' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -85.97 5.22 34.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -118.01 -77.33 0.57 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.14 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 21.0 m -74.68 -67.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.446 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 102.86 14.74 26.14 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -70.61 105.14 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 0.784 . . . . 0.0 110.302 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.442 ' HG1' ' N ' ' A' ' 48' ' ' GLY . 5.7 t -80.6 154.97 27.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.393 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . 0.442 ' N ' ' HG1' ' A' ' 47' ' ' THR . . . -163.64 175.91 39.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.929 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 35.5 m-85 -109.25 89.09 2.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 0.0 110.984 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -136.84 151.05 71.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -82.99 106.81 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.534 1.807 . . . . 0.0 111.028 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 9.3 t -102.33 37.52 1.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.995 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 42.4 t30 -91.35 8.97 33.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -97.8 15.31 24.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.067 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.448 HG22 ' CD1' ' A' ' 4' ' ' PHE . 22.1 m -113.29 168.47 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.13 108.01 6.84 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -64.7 154.84 70.39 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.447 1.761 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 50.1 t -77.54 125.5 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 109.228 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 82.2 m-20 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.959 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 p -77.12 67.0 3.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.387 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.2 mp -101.87 156.73 17.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -108.86 153.96 22.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 1.7 m -133.43 152.77 35.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.64 176.46 8.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.645 HD22 ' HD1' ' A' ' 54' ' ' TYR . 5.7 tp -99.15 -55.8 2.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -153.36 171.15 19.06 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.127 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.411 ' HB3' ' HA ' ' A' ' 21' ' ' HIS . 0.4 OUTLIER -92.08 150.06 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.278 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -129.63 164.77 23.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -108.27 125.21 51.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.271 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -153.09 157.02 39.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -139.06 51.62 1.79 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 26.6 p -132.24 -178.56 4.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.439 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -95.8 -17.85 20.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -95.99 15.84 19.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -169.74 121.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.9 mt -111.82 -176.23 2.88 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.44 127.93 37.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -118.04 -177.94 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 9' ' ' ASP . 1.4 m80 -153.0 149.59 28.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.608 1.193 . . . . 0.0 109.538 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.57 149.05 26.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.74 11.22 60.75 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.22 161.63 13.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 0.747 . . . . 0.0 110.264 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.71 174.85 7.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 4.8 t80 -164.94 115.46 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -79.89 153.86 28.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.233 -179.916 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -81.9 126.45 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.408 ' HB3' ' O ' ' A' ' 38' ' ' GLU . 0.4 OUTLIER -132.82 -65.34 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -87.36 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.65 77.45 0.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.026 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -93.52 -82.82 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -138.6 -71.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -175.0 97.07 0.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.491 1.119 . . . . 0.0 111.014 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.611 ' HB3' ' CD1' ' A' ' 36' ' ' TRP . 2.9 m-20 -157.19 -87.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . 0.611 ' CD1' ' HB3' ' A' ' 35' ' ' ASP . 1.4 m95 -118.65 173.78 6.66 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -144.59 131.26 20.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.072 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.408 ' O ' ' HB3' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -129.16 127.99 42.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -163.91 -159.29 0.49 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 26.0 mtm-85 -136.62 -166.76 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.9 m -135.5 165.49 25.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.938 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.5 mp -104.22 21.6 16.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 20.0 m -111.55 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.31 -56.69 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.389 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 108.5 69.89 0.67 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.421 1.076 . . . . 0.0 111.004 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -117.77 126.94 53.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 0.0 110.305 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.402 HG23 ' O ' ' A' ' 47' ' ' THR . 3.5 t -111.3 122.06 46.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 110.357 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -150.53 -172.5 19.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -118.63 121.8 41.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 0.0 110.94 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.554 ' HB ' ' HD2' ' A' ' 51' ' ' PRO . 1.1 pp -137.91 174.64 4.08 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.554 ' HD2' ' HB ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -88.81 156.18 6.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.594 1.839 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 80.1 p -107.51 32.5 4.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.962 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -100.02 -13.58 19.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.645 ' HD1' HD22 ' A' ' 7' ' ' LEU . 78.0 m-85 -109.39 41.43 1.65 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.994 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.7 m -88.77 167.88 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -150.44 114.83 3.3 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -92.45 91.98 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.527 1.804 . . . . 0.0 110.947 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . 0.43 ' H ' HG21 ' A' ' 58' ' ' VAL . 0.9 OUTLIER -89.86 164.55 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 7.9 t70 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.272 -179.992 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.461 ' HB ' ' H ' ' A' ' 2' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' THR . . . . . 0.461 ' H ' ' HB ' ' A' ' 1' ' ' VAL . 36.4 p -109.63 63.88 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.461 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -90.94 149.44 21.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -133.63 151.1 51.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.539 HG23 ' H ' ' A' ' 6' ' ' ALA . 4.9 p -112.74 165.39 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.539 ' H ' HG23 ' A' ' 5' ' ' VAL . . . -107.18 133.66 51.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.336 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.79 -54.78 2.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -99.05 120.97 40.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.59 1.181 . . . . 0.0 110.998 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -86.44 169.13 13.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -148.8 143.07 26.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -118.76 148.37 42.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -156.3 157.68 36.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -120.91 33.63 5.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 m -103.84 171.03 7.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.66 3.63 53.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -103.62 -77.61 0.57 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.32 142.71 58.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -110.88 155.9 21.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.3 t -90.21 130.18 36.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -124.86 168.95 12.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 76.1 m80 -130.0 172.97 11.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.684 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -78.5 158.86 28.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 75.53 41.46 29.74 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.783 ' HG2' ' HG ' ' A' ' 41' ' ' SER . 0.3 OUTLIER -124.01 144.67 49.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.297 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -82.96 122.68 28.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.426 ' CE2' ' HB1' ' A' ' 39' ' ' ALA . 19.6 m-85 -122.55 139.14 54.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.47 174.3 6.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -114.72 151.1 16.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.4 mt -136.88 -96.02 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -106.4 128.85 54.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.2 m -129.88 63.2 1.54 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.958 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.17 50.52 1.62 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.026 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -137.95 -77.91 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -146.48 -140.63 3.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.577 1.173 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -91.2 -22.81 20.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.297 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -101.57 120.97 41.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.569 1.168 . . . . 0.0 107.99 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -126.17 -159.75 0.93 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 107.997 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -82.18 164.96 20.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.362 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.426 ' HB1' ' CE2' ' A' ' 26' ' ' PHE . . . -162.89 103.29 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.99 148.08 22.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.783 ' HG ' ' HG2' ' A' ' 24' ' ' GLU . 0.9 OUTLIER -130.59 153.34 48.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.97 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -94.16 8.22 42.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.8 m -92.2 -76.3 0.46 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.361 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 30.9 p -82.44 -48.71 10.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 98.8 22.55 13.46 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.531 1.144 . . . . 0.0 110.955 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.2 131.05 56.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 0.758 . . . . 0.0 110.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 14.6 p -89.73 143.31 26.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 110.377 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -133.11 165.47 23.99 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.42 ' O ' HG23 ' A' ' 50' ' ' ILE . 0.5 OUTLIER -112.41 96.48 6.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 0.792 . . . . 0.0 111.049 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.42 HG23 ' O ' ' A' ' 49' ' ' TYR . 0.8 OUTLIER -144.0 147.48 38.19 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -69.99 127.25 14.15 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.494 1.786 . . . . 0.0 110.969 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.622 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.5 OUTLIER -136.9 44.05 2.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -91.86 -0.99 57.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -109.73 34.46 3.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.426 1.079 . . . . 0.0 110.916 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.622 HG22 ' O ' ' A' ' 52' ' ' SER . 11.5 m -100.63 172.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -122.29 165.2 21.82 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -89.68 148.84 5.05 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.82 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -95.97 -64.6 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m -122.59 65.07 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 110.337 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.72 135.35 1.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.0 m-85 -131.62 127.06 36.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 10.0 p -73.04 159.1 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.494 ' HB2' ' HA ' ' A' ' 22' ' ' LYS . . . -98.21 119.96 37.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -74.23 -67.51 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 109.329 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -146.16 155.84 43.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -102.04 167.62 9.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -127.62 127.29 43.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.48 ' HA ' ' HB3' ' A' ' 19' ' ' SER . 0.1 OUTLIER -76.66 134.33 39.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 110.394 179.901 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -145.79 140.18 26.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -112.72 2.9 16.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.4 p -86.23 174.88 8.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -96.9 -12.29 23.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.596 1.185 . . . . 0.0 110.273 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 21.9 t0 -66.88 -47.42 71.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.45 149.26 43.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.47 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.48 ' HB3' ' HA ' ' A' ' 11' ' ' GLU . 0.0 OUTLIER -102.36 118.42 36.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.046 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -87.06 -166.42 1.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.392 1.057 . . . . 0.0 110.997 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.481 ' HD1' ' N ' ' A' ' 22' ' ' LYS . 3.8 t-80 -154.75 139.35 16.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 109.603 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.494 ' HA ' ' HB2' ' A' ' 6' ' ' ALA . 3.1 pttm -75.67 167.16 22.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.16 1.39 72.54 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.505 ' OE2' ' HB ' ' A' ' 43' ' ' THR . 3.5 mt-10 -100.13 -167.46 1.45 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 0.7 . . . . 0.0 110.287 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.576 ' HZ1' ' HB3' ' A' ' 42' ' ' LEU . 2.7 ptpt -112.07 160.6 17.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -129.76 125.51 36.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -103.54 117.83 35.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.276 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.41 ' O ' HG22 ' A' ' 28' ' ' ILE . 10.2 tt -66.07 137.92 23.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 6.3 tp -145.14 -72.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -95.59 120.69 36.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' SER . . . . . 0.505 ' HA ' ' NE1' ' A' ' 37' ' ' TRP . 0.3 OUTLIER -165.96 84.6 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.977 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.44 -87.66 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -78.79 -96.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 171.77 120.71 0.56 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.49 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 5.2 t70 176.28 -83.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 0.746 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . 0.49 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 46.9 m0 -117.34 131.23 56.83 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.505 ' NE1' ' HA ' ' A' ' 31' ' ' SER . 12.0 m0 -122.72 145.16 48.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.9 mt-10 -79.54 168.27 19.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.529 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -145.95 103.5 3.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.922 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.4 ttt-85 -109.69 149.04 30.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.241 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.38 150.41 47.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.576 ' HB3' ' HZ1' ' A' ' 25' ' ' LYS . 15.3 tp -92.82 -3.35 54.84 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.505 ' HB ' ' OE2' ' A' ' 24' ' ' GLU . 3.2 m -87.14 -54.2 4.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.18 -58.38 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.404 -179.918 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 101.87 21.74 10.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 13.7 mp0 -111.73 144.11 41.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 0.77 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.529 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 11.0 t -114.59 144.81 42.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.11 158.17 24.17 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.49 1.119 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -92.38 96.77 10.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.1 pt -137.11 153.78 75.36 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.238 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -85.64 105.99 0.88 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.532 1.806 . . . . 0.0 111.052 179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.5 49.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -90.87 6.98 42.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.295 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -124.2 39.18 4.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.2 m -76.54 172.47 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.082 . . . . 0.0 109.232 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -141.92 127.47 10.73 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.63 144.65 40.2 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 28.2 m -88.57 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.987 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.9 t . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.9 m -121.9 84.62 2.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.413 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.59 126.35 22.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -93.87 -171.53 2.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.592 HG13 HG22 ' A' ' 58' ' ' VAL . 7.3 p -142.09 127.23 17.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -75.51 165.98 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.234 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.66 HD12 ' HB3' ' A' ' 54' ' ' TYR . 0.5 OUTLIER -85.08 -75.59 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . 0.541 ' HA ' ' HG3' ' A' ' 22' ' ' LYS . 1.5 m-85 -149.72 -171.2 3.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.926 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.452 ' HD2' ' HA ' ' A' ' 21' ' ' HIS . 47.1 m-20 -73.95 148.1 42.47 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -116.25 -170.22 1.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -135.94 109.73 8.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.593 1.183 . . . . 0.0 110.299 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.93 125.04 36.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.4 ptm180 -128.6 -3.68 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.281 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.92 -177.86 3.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.11 . . . . 0.0 110.391 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -121.21 49.74 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 110.301 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -138.08 -68.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.603 1.189 . . . . 0.0 109.245 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 31.5 p-10 -82.67 -170.34 2.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.464 HD13 ' HB2' ' A' ' 46' ' ' GLU . 6.3 mt -139.03 -175.66 4.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 91.5 p -103.66 146.95 27.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 110.02 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -113.41 159.87 19.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.452 ' HA ' ' HD2' ' A' ' 9' ' ' ASP . 4.8 m80 -111.41 152.84 26.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.527 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.541 ' HG3' ' HA ' ' A' ' 8' ' ' TYR . 0.0 OUTLIER -67.41 134.26 51.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.93 66.47 2.36 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.046 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -123.17 -165.29 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 30.6 mmtt -104.38 137.69 41.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . 0.526 ' CE1' ' HB1' ' A' ' 39' ' ' ALA . 0.7 OUTLIER -133.78 99.94 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.912 -179.932 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -93.89 149.35 21.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 110.258 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.499 HG13 ' H ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -111.83 157.27 12.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.418 1.074 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.499 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.3 OUTLIER -168.87 -62.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -74.29 133.24 42.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.359 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.8 p -167.51 81.66 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.388 1.055 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.95 -70.43 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.973 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 14.7 mt-10 -120.23 -118.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -147.07 104.52 0.29 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.517 1.135 . . . . 0.0 111.055 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -163.41 -79.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.0 m0 -126.02 150.52 48.04 Favored 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.4 m-90 -121.69 141.21 51.38 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -82.06 127.46 33.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.226 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.526 ' HB1' ' CE1' ' A' ' 26' ' ' PHE . . . -119.89 82.57 1.91 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.11 129.92 39.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.363 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.7 t -91.66 141.15 29.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.4 pp -99.94 13.68 33.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 -81.65 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.419 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -80.42 -46.11 16.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.37 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.22 48.25 2.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 110.948 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . 0.464 ' HB2' HD13 ' A' ' 18' ' ' LEU . 6.5 pt-20 -99.39 131.96 45.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.4 t -97.64 146.68 25.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.477 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -173.58 163.45 34.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 58.3 m-85 -127.2 116.94 21.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 0.756 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -142.76 141.62 20.6 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -68.05 116.29 4.25 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.539 1.81 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -99.82 70.35 1.62 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 0.0 110.016 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -102.83 -4.74 24.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.66 ' HB3' HD12 ' A' ' 7' ' ' LEU . 7.4 m-85 -118.69 57.06 0.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.446 ' H ' HG22 ' A' ' 55' ' ' VAL . 0.6 OUTLIER -125.03 179.54 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.237 -179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -129.52 147.69 66.26 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.33 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -87.97 88.47 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.573 1.828 . . . . 0.0 110.937 -179.913 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . 0.592 HG22 HG13 ' A' ' 5' ' ' VAL . 30.8 m -107.58 147.03 13.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 71.9 p -108.88 51.17 0.75 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.3 -179.897 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.7 mt -93.5 -174.67 3.56 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.579 1.174 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -134.73 -179.18 5.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.576 1.172 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.423 ' O ' HG11 ' A' ' 5' ' ' VAL . 5.9 p -134.01 135.69 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -122.93 120.69 34.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 0.0 109.358 179.902 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.594 HD23 ' HD3' ' A' ' 22' ' ' LYS . 29.4 mt -123.21 33.67 5.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -150.71 107.47 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 111.047 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.651 ' H ' ' HD2' ' A' ' 9' ' ' ASP . 0.5 OUTLIER -98.5 171.63 8.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.961 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -146.21 152.53 39.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.982 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -89.67 123.88 34.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -105.31 124.22 49.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.38 0.64 27.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -94.78 -176.98 4.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -110.06 4.11 20.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.357 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.2 t0 -81.9 -60.36 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.81 162.87 13.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.49 -174.45 2.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 t -87.39 151.97 22.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.991 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.442 ' O ' ' HB3' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -143.68 143.85 31.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.961 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -105.89 145.46 31.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.6 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.594 ' HD3' HD23 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -71.32 169.41 15.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.22 48.21 3.12 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' HG2' ' OG1' ' A' ' 43' ' ' THR . 0.2 OUTLIER -155.31 158.74 39.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 0.753 . . . . 0.0 110.32 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.29 139.27 34.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.939 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -115.71 169.06 9.49 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -125.7 121.79 34.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 110.348 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -76.46 124.22 34.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.5 -64.71 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.215 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -83.01 143.11 30.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -163.11 52.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.41 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 2.1 m -79.72 -95.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . 0.431 ' HB3' ' H ' ' A' ' 34' ' ' GLY . 1.3 tt0 -90.94 -91.33 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.082 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . 0.431 ' H ' ' HB3' ' A' ' 33' ' ' GLU . . . 165.5 98.57 0.13 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.504 1.128 . . . . 0.0 110.983 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -174.55 -51.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 0.778 . . . . 0.0 109.347 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 1.8 m0 -128.64 131.47 48.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 108.078 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.534 ' HZ3' ' HA ' ' A' ' 53' ' ' ASN . 19.8 m0 -133.93 165.71 24.38 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -81.49 166.25 20.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.365 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -144.36 85.88 1.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 8.2 ttt180 -101.66 106.13 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.6 m -96.79 119.79 35.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.413 1.07 . . . . 0.0 109.996 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -92.24 6.49 46.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.514 ' OG1' ' HG2' ' A' ' 24' ' ' GLU . 2.0 p -93.47 -54.49 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 0.0 110.458 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.1 m -93.13 -65.22 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 110.416 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 120.69 54.65 0.24 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -141.54 145.82 35.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.334 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.592 ' HG1' ' H ' ' A' ' 48' ' ' GLY . 6.4 t -112.92 177.62 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.437 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . 0.592 ' H ' ' HG1' ' A' ' 47' ' ' THR . . . 159.4 174.04 28.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 110.958 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -116.78 118.5 32.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 111.009 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.419 HD13 ' HD2' ' A' ' 20' ' ' PHE . 1.0 OUTLIER -151.32 140.73 13.92 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.944 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -65.14 103.09 0.48 Allowed 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.477 1.777 . . . . 0.0 111.016 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -96.56 42.95 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.001 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . 0.534 ' HA ' ' HZ3' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -86.02 -1.11 57.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -96.35 23.08 7.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 111.048 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.41 ' H ' HG23 ' A' ' 55' ' ' VAL . 15.6 m -81.3 166.78 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.96 157.64 71.16 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -82.65 111.76 2.06 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.508 1.794 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 1.7 t -89.51 140.89 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.292 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.1 m -108.17 44.0 1.16 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.407 1.067 . . . . 0.0 110.41 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 21.9 mt -92.36 139.55 30.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.466 ' CD1' HG21 ' A' ' 55' ' ' VAL . 78.5 m-85 -140.09 133.62 30.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 110.986 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.8 t -98.81 165.47 2.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 109.345 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -89.7 158.41 17.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 tt -121.02 -72.72 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -90.18 154.11 20.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.077 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -92.92 136.77 32.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.566 ' O ' ' HA ' ' A' ' 19' ' ' SER . 46.7 m-85 -120.77 108.24 13.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.048 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.7 mt-10 -77.4 134.55 38.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.226 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -164.6 165.43 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 ptt85 -151.3 24.42 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.383 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -84.3 164.73 18.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.482 1.114 . . . . 0.0 110.432 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 27.7 tt0 -76.25 -24.72 54.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -87.91 -75.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.23 168.0 18.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -141.0 -170.49 3.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.39 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.566 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 87.8 p -109.86 111.12 22.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 46.2 m-85 -100.93 131.22 46.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 47.6 m-70 -115.04 156.81 24.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.539 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -67.97 142.95 55.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 108.42 -14.22 36.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.449 1.093 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -97.7 160.08 14.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 0.753 . . . . 0.0 110.294 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.51 163.25 33.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 14.9 p90 -151.11 153.62 35.39 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.532 1.145 . . . . 0.0 111.082 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.9 143.33 31.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 -179.923 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 7.2 pt -67.87 151.18 10.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -143.23 -79.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -68.58 157.46 36.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 66.6 m -162.4 75.03 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.2 p -97.57 20.79 11.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.96 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 59.3 91.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.636 1.21 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -167.75 -158.71 12.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -116.21 -3.07 12.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 109.273 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . 0.605 ' HE3' ' HB3' ' A' ' 49' ' ' TYR . 11.0 m95 -108.86 88.73 2.8 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.471 ' CE3' ' HB2' ' A' ' 52' ' ' SER . 3.6 m0 -91.73 149.59 21.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 108.024 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -75.12 162.19 28.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.597 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -139.08 119.39 13.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.338 179.904 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.32 127.06 54.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.41 119.87 33.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.3 tp -82.98 -3.86 57.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 72.6 m -89.49 -81.12 0.29 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 60.5 m -90.48 -67.83 0.82 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 140.73 71.49 0.04 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 65.1 mt-10 -122.76 119.73 31.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.555 0.797 . . . . 0.0 110.301 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' THR . . . . . 0.597 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -121.66 160.29 24.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.438 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.24 174.49 34.94 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' TYR . . . . . 0.605 ' HB3' ' HE3' ' A' ' 36' ' ' TRP . 17.8 m-85 -88.11 138.13 31.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 0.755 . . . . 0.0 110.944 -179.92 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.542 ' O ' HG22 ' A' ' 50' ' ' ILE . 1.5 tp -165.97 125.27 1.17 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.438 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.3 Cg_endo -70.44 133.72 24.94 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.581 1.832 . . . . 0.0 111.015 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.471 ' HB2' ' CE3' ' A' ' 37' ' ' TRP . 1.2 m -86.75 28.92 0.83 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 110.032 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -94.29 3.61 54.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.348 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -138.55 50.62 1.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.466 HG21 ' CD1' ' A' ' 4' ' ' PHE . 28.5 m -127.87 -163.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -158.43 102.88 1.67 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.42 1.075 . . . . 0.0 109.374 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -77.02 -171.48 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.512 1.796 . . . . 0.0 111.037 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t -82.33 112.65 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.9 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.374 -0.232 . . . . 0.0 110.374 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.8 mp -78.15 138.62 38.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 12.5 m-85 -102.15 140.75 36.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 110.923 -179.921 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 81.1 t -100.93 139.04 23.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.513 ' CB ' ' HA ' ' A' ' 22' ' ' LYS . . . -75.65 140.46 42.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -98.3 -63.62 1.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -142.03 -169.41 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -92.24 171.0 9.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -143.8 147.87 34.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -104.82 95.66 6.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.314 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -100.39 121.17 41.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.5 mtt180 -115.52 50.08 1.03 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.342 179.922 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -138.43 -172.03 3.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.39 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.02 -45.08 6.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 29.1 m-20 -71.03 -53.35 15.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -70.59 142.47 51.71 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.49 HD22 ' O ' ' A' ' 47' ' ' THR . 0.4 OUTLIER -129.49 157.81 40.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 m -93.01 145.62 24.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.911 -179.911 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -143.0 170.45 15.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -127.32 173.15 10.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.513 ' HA ' ' CB ' ' A' ' 6' ' ' ALA . 3.8 ptpt -85.82 173.74 9.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.96 -8.24 78.68 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.462 1.101 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -100.69 170.72 8.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.434 0.726 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -129.62 146.53 51.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 10.9 m-85 -118.55 130.25 55.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -95.21 150.29 20.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 14.2 pt -68.46 152.72 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -163.03 -45.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -88.95 153.45 21.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.0 m -155.47 65.23 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 110.078 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 18.2 m -91.42 -67.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.982 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -161.79 -62.11 0.05 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.446 1.091 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 163.72 83.86 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.499 1.124 . . . . 0.0 111.034 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -151.07 -100.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 4.7 m-90 -106.2 107.16 18.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.489 1.118 . . . . 0.0 108.014 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 32.4 m0 -104.65 161.61 13.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -77.22 158.11 30.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -123.65 94.54 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 121.05 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.58 136.68 53.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.973 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 7.9 tp -89.33 25.23 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -114.06 -79.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 80.4 p -80.69 -40.25 25.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 110.358 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 83.42 44.79 6.78 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.558 1.161 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 7.7 mm-40 -116.89 128.65 55.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 0.798 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.49 ' O ' HD22 ' A' ' 18' ' ' LEU . 2.2 p -91.3 170.44 9.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.409 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.52 139.03 2.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 48.3 m-85 -90.38 125.32 35.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.967 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -151.32 165.0 18.34 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.329 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.3 Cg_endo -93.3 94.44 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.529 1.804 . . . . 0.0 110.995 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 52' ' ' SER . . . . . 0.419 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.7 OUTLIER -96.97 49.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.057 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -99.37 -9.1 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -91.81 -4.17 55.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.419 HG22 ' O ' ' A' ' 52' ' ' SER . 17.9 m -96.21 -171.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -161.21 155.36 19.12 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -79.92 -169.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 110.952 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' THR . . . . . 0.467 ' CG2' ' HG2' ' A' ' 27' ' ' GLN . 31.1 m . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -132.2 88.15 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.2 m-85 -133.34 122.46 23.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 111.013 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -99.4 148.55 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -105.54 119.53 39.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -98.81 10.87 40.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -155.85 113.03 3.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.95 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -85.22 163.94 18.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -116.39 146.73 42.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -109.71 118.86 37.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.283 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.14 141.41 32.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.387 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -120.5 45.03 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -95.22 172.6 8.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.413 1.07 . . . . 0.0 110.455 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -96.9 18.12 15.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.587 1.18 . . . . 0.0 110.24 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.77 -68.84 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.75 138.81 33.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.475 ' HG ' ' H ' ' A' ' 19' ' ' SER . 10.0 tp -106.98 178.65 4.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.165 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.475 ' H ' ' HG ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -94.63 141.82 28.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -117.96 178.33 4.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -145.7 156.04 43.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.626 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ptmm? -67.65 168.13 11.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.59 1.181 . . . . 0.0 109.337 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.61 2.77 72.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -111.36 -171.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.339 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -128.57 171.05 12.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.481 ' CE1' HD11 ' A' ' 50' ' ' ILE . 26.3 m-85 -144.56 120.95 10.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.972 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.467 ' HG2' ' CG2' ' A' ' 2' ' ' THR . 31.3 mt-30 -98.28 139.02 34.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -85.84 157.49 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.0 tt -143.82 -75.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -78.73 158.22 28.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 25.6 t -152.49 67.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.987 179.899 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.1 t -82.29 -92.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.955 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -105.66 -81.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.431 1.082 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' GLY . . . . . 0.444 ' HA2' ' CZ2' ' A' ' 37' ' ' TRP . . . 159.59 84.39 0.05 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.55 1.156 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.449 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 8.4 t0 -147.31 -78.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' TRP . . . . . 0.449 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 3.4 m0 -117.88 117.51 29.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 108.01 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.444 ' CZ2' ' HA2' ' A' ' 34' ' ' GLY . 2.0 m-90 -104.11 170.69 7.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.037 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.35 -179.98 7.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.419 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -135.77 119.7 17.45 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.86 103.95 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 14.9 m -94.76 148.47 22.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.998 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.4 mt -98.77 -8.22 26.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.3 p -83.3 -92.82 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 110.351 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 6.7 p -81.72 -44.05 17.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 104.66 57.43 0.7 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.546 1.154 . . . . 0.0 110.934 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 66.6 mt-10 -102.87 116.7 33.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.288 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.419 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 1.5 p -97.08 179.08 5.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.344 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 154.23 176.27 26.37 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.953 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 8.9 m-85 -113.73 106.69 14.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 111.041 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.481 HD11 ' CE1' ' A' ' 26' ' ' PHE . 1.1 pp -141.83 146.9 42.91 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -67.41 151.92 79.6 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.509 1.794 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 63.2 m -131.96 46.35 2.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.997 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -100.42 38.91 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -155.4 36.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.939 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.2 m -114.47 174.88 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -168.85 138.77 1.87 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -77.05 129.28 10.43 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 110.974 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 5.8 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.968 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 16.9 p . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -146.67 135.96 22.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.259 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.474 ' HE2' HG21 ' A' ' 55' ' ' VAL . 3.3 m-85 -99.19 161.38 13.65 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.5 t -120.48 162.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -116.21 161.54 18.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -134.58 -60.71 0.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 11.9 m-85 -115.11 163.65 15.32 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.518 1.136 . . . . 0.0 111.05 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 42.8 p30 -106.7 149.62 27.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 0.0 109.234 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -110.83 106.18 15.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.8 mt-10 -80.59 121.2 25.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.406 ' H ' ' HB2' ' A' ' 19' ' ' SER . . . -147.76 -169.92 3.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.22 68.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -136.64 164.84 27.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.335 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.69 -35.09 34.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -74.71 -59.85 2.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -99.64 126.23 45.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.11 176.26 5.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.406 ' HB2' ' H ' ' A' ' 12' ' ' ALA . 23.4 t -118.73 139.5 51.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -129.78 -164.04 1.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 35.9 t60 -134.45 162.44 32.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.579 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -76.01 131.92 39.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 112.16 70.93 0.58 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.924 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -163.4 157.45 19.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 110.334 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.84 143.19 26.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.432 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 20.7 m-85 -132.15 124.66 29.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.138 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -99.16 155.58 17.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 0.0 110.271 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.438 ' H ' HG13 ' A' ' 28' ' ' ILE . 1.5 pp -79.46 160.7 4.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.419 ' HB3' ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -155.98 -93.63 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.419 ' H ' ' HB3' ' A' ' 29' ' ' LEU . 2.0 m-20 -86.08 135.71 33.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -136.56 44.02 2.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.016 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.89 68.15 0.56 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLU . . . . . 0.486 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 2.6 mt-10 -140.19 -77.23 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 178.62 -113.27 0.4 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.462 1.101 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -94.73 -51.78 4.57 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.439 0.729 . . . . 0.0 109.287 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 23.0 m0 -78.03 105.93 9.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 108.053 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.486 ' HE1' ' H ' ' A' ' 33' ' ' GLU . 3.8 m0 -107.44 179.9 4.11 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.06 152.09 26.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.451 ' HB3' HG21 ' A' ' 50' ' ' ILE . . . -152.61 152.18 31.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ARG . . . . . 0.522 ' HG2' ' H ' ' A' ' 41' ' ' SER . 5.6 ttm180 -110.88 -163.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 110.265 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.522 ' H ' ' HG2' ' A' ' 40' ' ' ARG . 2.6 m -150.75 148.84 29.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.033 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -97.54 10.02 40.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.1 m -106.6 -60.43 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.7 p -93.06 -60.83 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.27 43.33 1.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -124.5 136.28 53.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 0.0 110.352 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.2 m -104.9 135.18 46.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 110.378 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -153.9 167.04 32.12 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 0.0 111.019 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -59.8 134.22 56.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 111.04 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.451 HG21 ' HB3' ' A' ' 39' ' ' ALA . 4.1 tp -159.72 145.0 11.47 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.0 Cg_endo -92.4 147.69 2.88 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.498 1.788 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 77.3 p -121.01 34.67 5.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.062 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -96.7 -14.23 22.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 46.7 m-85 -125.27 32.96 5.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.474 HG21 ' HE2' ' A' ' 4' ' ' PHE . 13.8 m -96.73 176.54 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.37 83.15 15.61 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.15 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.33 81.22 2.79 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.512 1.796 . . . . 0.0 111.017 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.7 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.929 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 53.8 m . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.2 mt -94.7 137.89 33.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.372 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -98.37 136.74 38.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.987 HG23 ' HB3' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -122.87 141.85 41.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 179.941 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -130.2 100.82 5.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.39 -9.92 59.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.322 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 56.1 m-85 -123.84 134.72 53.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 111.053 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 p-10 -92.41 173.74 7.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -155.75 85.02 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.415 ' HG3' ' HB3' ' A' ' 19' ' ' SER . 0.8 OUTLIER -65.79 145.19 56.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.87 -154.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -175.07 59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.28 -167.99 1.94 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.439 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.41 -36.27 15.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -93.62 -72.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 99.07 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.21 -158.19 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.415 ' HB3' ' HG3' ' A' ' 11' ' ' GLU . 0.8 OUTLIER -113.24 126.54 55.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.982 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -118.34 -177.48 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -151.77 157.44 41.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.579 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 162.59 23.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.095 . . . . 0.0 109.253 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.07 52.83 16.73 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.453 1.096 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.48 -162.71 1.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.613 0.831 . . . . 0.0 110.349 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 41' ' ' SER . 12.7 tttt -137.92 133.52 33.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.496 ' HA ' ' O ' ' A' ' 40' ' ' ARG . 68.7 m-85 -132.04 123.53 27.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -98.02 146.53 25.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -60.78 158.45 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.612 HD12 ' OE1' ' A' ' 38' ' ' GLU . 0.2 OUTLIER -158.07 -69.0 0.09 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -108.35 137.82 45.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.57 63.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.5 p -94.06 15.31 17.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 65.51 69.55 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -119.47 -110.45 2.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.929 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -129.74 -73.36 0.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 0.722 . . . . 0.0 109.298 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 7.2 m-90 -89.39 151.13 22.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 108.052 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 11.4 m0 -114.64 178.26 4.35 Favored 'General case' 0 C--N 1.324 -0.536 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.612 ' OE1' HD12 ' A' ' 29' ' ' LEU . 20.8 mt-10 -98.17 150.15 21.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.61 ' HB2' HG21 ' A' ' 50' ' ' ILE . . . -125.87 96.17 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ARG . . . . . 0.496 ' O ' ' HA ' ' A' ' 26' ' ' PHE . 0.1 OUTLIER -94.47 113.01 24.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.406 ' HA ' ' O ' ' A' ' 25' ' ' LYS . 1.8 m -86.52 146.5 26.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.17 -6.6 37.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -94.94 -71.14 0.68 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.439 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.2 m -69.72 -38.9 77.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.09 19.64 69.3 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.566 1.166 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' GLU . . . . . 0.546 ' HG3' ' H ' ' A' ' 47' ' ' THR . 0.9 OUTLIER -98.32 156.72 16.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 0.782 . . . . 0.0 110.249 -179.949 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.546 ' H ' ' HG3' ' A' ' 46' ' ' GLU . 34.4 p -118.61 173.55 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.392 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.02 -159.49 32.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.446 1.091 . . . . 0.0 110.954 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -103.09 154.51 19.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.396 0.704 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.717 HG13 ' HD2' ' A' ' 51' ' ' PRO . 1.9 tt -150.12 140.61 14.15 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.56 1.162 . . . . 0.0 109.238 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.717 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.6 Cg_endo -83.49 137.41 8.01 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.456 1.766 . . . . 0.0 111.036 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.76 21.42 8.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 110.036 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -98.34 -12.21 21.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -137.68 46.33 2.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 111.045 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.61 HG23 ' HD3' ' A' ' 57' ' ' PRO . 34.8 m -118.66 -173.63 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.987 ' HB3' HG23 ' A' ' 5' ' ' VAL . . . -139.8 89.07 11.72 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' PRO . . . . . 0.61 ' HD3' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -93.83 85.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.496 1.788 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 25.0 m . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.0 mp -81.94 110.27 17.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 13.2 m-85 -69.7 136.6 51.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 44.7 t -96.1 115.05 34.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.06 134.74 33.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.478 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 0.2 OUTLIER -110.78 -53.63 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.572 1.17 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -124.15 165.8 16.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.56 -172.8 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -142.29 170.69 15.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -117.79 123.67 46.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.374 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.11 161.64 41.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 20.2 ttt85 -155.44 46.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.8 172.96 6.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.344 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.08 -44.74 19.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -71.62 -52.79 16.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -83.12 159.78 22.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.58 154.36 35.24 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.1 m -70.94 157.82 37.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.97 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' PHE . . . . . 0.4 ' HE2' HG12 ' A' ' 50' ' ' ILE . 8.3 m-85 -140.51 173.87 11.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.14 153.76 51.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.631 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.478 ' HD3' ' O ' ' A' ' 7' ' ' LEU . 0.9 OUTLIER -78.28 153.7 31.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 106.66 -24.04 26.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.46 1.1 . . . . 0.0 111.038 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 47.7 mt-10 -81.89 155.72 25.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.578 0.811 . . . . 0.0 110.278 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.75 134.6 46.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 26.0 m-85 -119.0 121.93 41.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -92.21 -168.93 2.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 33.4 pt -114.06 157.32 14.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 10.1 tp -154.42 -73.54 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -93.15 153.19 18.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.56 86.95 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -92.05 -108.42 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -83.83 -78.01 0.24 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.567 1.167 . . . . 0.0 110.336 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 166.8 81.07 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.46 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 0.4 OUTLIER -145.59 -89.7 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 0.761 . . . . 0.0 109.363 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 36' ' ' TRP . . . . . 0.46 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 12.3 m0 -101.1 104.75 15.87 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 13.9 m0 -93.71 152.63 18.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 108.026 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -77.24 146.45 36.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.254 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -134.14 88.96 2.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ARG . . . . . 0.417 ' HA ' HG22 ' A' ' 47' ' ' THR . 28.7 ttt180 -86.97 143.41 27.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.353 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 2.6 p -115.64 135.71 53.78 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 1.139 . . . . 0.0 110.018 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.469 HD12 ' HA ' ' A' ' 42' ' ' LEU . 12.0 tp -83.87 19.55 1.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -115.87 -67.75 0.97 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.441 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -91.3 -35.42 14.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.398 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.74 1.9 79.58 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.458 1.099 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -75.24 131.97 40.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 0.723 . . . . 0.0 110.285 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.417 HG22 ' HA ' ' A' ' 40' ' ' ARG . 72.9 p -114.51 -165.35 1.0 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.15 173.27 34.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -106.39 92.36 4.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.4 HG12 ' HE2' ' A' ' 20' ' ' PHE . 1.1 pp -136.16 165.26 37.0 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -96.15 140.14 0.8 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.483 1.78 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.09 58.78 0.77 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.008 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -104.14 -5.95 21.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -98.65 0.12 44.1 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 19.6 m -105.18 -175.45 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -162.71 135.96 4.5 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.265 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -83.15 170.79 11.91 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.515 1.797 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.3 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.948 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -126.06 132.95 51.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -116.34 -158.35 0.68 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.4 p -155.48 141.55 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.06 165.92 11.84 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.05 45.86 1.76 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.242 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -147.4 128.72 14.82 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.553 1.158 . . . . 0.0 111.0 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -91.34 140.0 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -116.87 -167.56 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 111.073 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -164.26 134.07 3.98 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.547 1.154 . . . . 0.0 110.281 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.37 162.77 38.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.07 45.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 50.2 p -92.43 174.14 7.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.587 1.179 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -102.58 11.23 38.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.266 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -128.21 -74.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -79.59 167.53 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.487 ' HB3' ' H ' ' A' ' 19' ' ' SER . 2.7 mp -138.3 -147.29 0.23 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.082 . . . . 0.0 109.234 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.487 ' H ' ' HB3' ' A' ' 18' ' ' LEU . 38.8 t -109.34 176.11 5.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.95 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -142.52 148.29 37.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 -179.926 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -108.21 145.55 34.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.622 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.423 ' HG3' ' H ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -76.2 157.29 32.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.367 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 103.55 -0.75 46.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -97.35 -162.15 0.93 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 0.754 . . . . 0.0 110.289 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -110.45 177.31 4.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.554 1.159 . . . . 0.0 109.245 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -157.89 107.69 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.558 ' HB2' ' HG3' ' A' ' 40' ' ' ARG . 4.4 mm-40 -84.81 151.29 24.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 1.073 . . . . 0.0 110.338 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 19.9 tt -105.61 135.21 44.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -151.48 -63.39 0.18 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -88.11 128.68 35.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 40.4 m -160.37 85.09 0.72 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.056 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.3 m -109.47 -90.42 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLU . . . . . 0.409 ' HB2' ' H ' ' A' ' 34' ' ' GLY . 0.1 OUTLIER -89.62 -85.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 34' ' ' GLY . . . . . 0.409 ' H ' ' HB2' ' A' ' 33' ' ' GLU . . . 164.62 71.2 0.03 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.123 . . . . 0.0 110.954 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -130.87 -74.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.14 131.46 56.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -117.05 153.51 32.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 108.055 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -82.09 162.95 22.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 92.51 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ARG . . . . . 0.558 ' HG3' ' HB2' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -84.08 96.02 8.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 18.1 t -77.09 124.68 28.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 3.1 mt -88.37 -10.56 48.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -85.25 -73.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 110.432 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.1 p -68.27 -50.88 50.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.324 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 96.55 45.63 2.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -149.26 137.63 20.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 110.263 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 53.6 p -98.85 -164.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.455 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.45 -175.08 41.26 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.112 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 86.7 m-85 -115.54 110.2 18.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 0.786 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -147.65 141.46 15.72 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -87.24 138.76 4.89 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.468 1.773 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.1 m -156.92 101.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -106.29 2.66 26.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -102.87 52.76 0.78 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 11.1 m -98.02 130.57 46.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -113.92 113.7 46.88 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.58 103.86 1.73 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.542 1.812 . . . . 0.0 111.002 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 18.8 m . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.989 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -145.33 122.8 11.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.243 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.435 ' HD2' ' HB ' ' A' ' 55' ' ' VAL . 48.8 m-85 -117.82 136.64 53.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 p -117.39 145.62 22.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.575 ' HB3' ' HA ' ' A' ' 22' ' ' LYS . . . -70.32 155.6 40.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp -109.98 -73.38 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -110.54 -168.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.412 1.07 . . . . 0.0 111.048 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.429 ' HB3' ' HB3' ' A' ' 21' ' ' HIS . 0.7 OUTLIER -114.75 126.41 54.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -117.1 148.0 41.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -121.15 146.96 46.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 110.395 179.883 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.8 136.8 29.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 109.275 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -95.51 5.03 52.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.25 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -73.54 141.22 46.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.388 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -78.4 -11.15 59.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -76.59 -60.37 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.416 ' HB3' ' H ' ' A' ' 49' ' ' TYR . 19.2 p-10 -102.16 175.97 5.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.4 mt -130.4 -173.77 3.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.225 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 m -86.12 149.9 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.581 1.176 . . . . 0.0 110.008 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -151.1 138.35 19.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.429 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -112.84 -171.43 1.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.579 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.575 ' HA ' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -85.76 173.27 10.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 105.67 -27.87 16.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.534 1.146 . . . . 0.0 110.959 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 21.2 mm-40 -102.15 161.78 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 0.799 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.74 163.26 17.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.518 ' HB3' ' HB1' ' A' ' 39' ' ' ALA . 67.0 m-85 -141.01 131.62 25.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.415 1.072 . . . . 0.0 111.016 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -87.55 163.66 16.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 110.26 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 6.3 tt -86.72 143.15 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -123.33 -86.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -84.47 160.31 20.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 109.271 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.41 77.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.023 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.642 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 15.0 t -82.59 -69.12 0.65 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -147.85 -77.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 175.95 80.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.485 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 2.2 t70 -149.9 -102.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.77 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' TRP . . . . . 0.485 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 21.6 m0 -107.94 111.59 23.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 108.045 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.642 ' HE1' ' H ' ' A' ' 32' ' ' SER . 12.4 m0 -112.64 177.48 4.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.571 1.169 . . . . 0.0 108.018 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -98.05 152.57 19.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.242 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.518 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -148.58 130.3 15.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.49 130.44 55.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.594 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 21.1 t -85.31 139.48 31.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.9 mt -94.48 9.91 36.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 98.3 m -114.21 -62.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -97.74 -60.26 1.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.594 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 101.42 48.91 1.36 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.11 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -104.45 88.68 3.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 0.0 110.354 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.444 HG22 ' H ' ' A' ' 47' ' ' THR . 0.0 OUTLIER -70.45 137.56 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.407 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.73 -168.05 22.08 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' TYR . . . . . 0.469 ' HD2' ' HB3' ' A' ' 36' ' ' TRP . 2.4 m-85 -109.14 115.29 29.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 0.794 . . . . 0.0 111.021 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.424 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.1 pt -141.36 151.05 60.13 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -80.57 166.78 19.53 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.536 1.809 . . . . 0.0 111.044 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.4 t -126.24 54.03 1.58 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.014 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -110.68 0.93 17.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -125.13 42.89 3.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.435 ' HB ' ' HD2' ' A' ' 4' ' ' PHE . 17.5 m -121.1 125.97 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.433 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -109.4 149.97 40.51 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.369 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' PRO . . . . . 0.433 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -95.65 135.45 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.536 1.808 . . . . 0.0 110.991 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -179.956 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.373 -0.232 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.598 HD21 ' HE2' ' A' ' 25' ' ' LYS . 1.5 tt -75.74 109.07 9.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.473 ' HE1' ' HB ' ' A' ' 28' ' ' ILE . 76.5 m-85 -82.09 108.75 15.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.537 HG21 HG11 ' A' ' 58' ' ' VAL . 5.3 t -91.86 129.26 42.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -68.9 141.54 55.0 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.534 1.146 . . . . 0.0 109.227 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.4 tp -89.45 -74.47 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 -135.7 -164.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -81.68 138.59 35.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -91.38 179.98 5.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.012 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.54 94.53 1.59 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.106 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -159.2 119.82 3.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -103.1 44.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.341 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.597 ' HB ' ' HB2' ' A' ' 17' ' ' ASP . 23.4 m -91.32 157.18 17.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 21.7 tt0 -83.71 -37.39 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -78.71 -28.59 45.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.597 ' HB2' ' HB ' ' A' ' 14' ' ' THR . 0.7 OUTLIER -107.88 175.37 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -155.9 154.67 31.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.41 1.069 . . . . 0.0 109.214 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -108.83 144.77 36.26 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.108 . . . . 0.0 109.912 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -126.09 -174.36 3.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.9 m-70 -120.0 174.52 6.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 pttt -72.94 152.32 41.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.13 29.09 15.78 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.428 1.08 . . . . 0.0 111.063 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -111.2 150.19 29.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.598 ' HE2' HD21 ' A' ' 3' ' ' LEU . 11.6 mtpt -133.34 127.21 33.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -126.85 163.26 23.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -109.67 -174.94 2.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.302 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.567 HG13 ' N ' ' A' ' 29' ' ' LEU . 1.4 tp -106.31 153.96 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.567 ' N ' HG13 ' A' ' 28' ' ' ILE . 0.5 OUTLIER -149.16 -91.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.363 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -94.07 134.28 36.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -151.79 84.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 110.036 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.444 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -89.26 -95.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.933 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLU . . . . . 0.444 ' H ' ' HB2' ' A' ' 32' ' ' SER . 1.0 OUTLIER -162.87 69.12 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.258 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -148.59 177.78 26.61 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.424 1.078 . . . . 0.0 110.954 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -89.08 -33.51 17.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 0.727 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 24.7 m95 -90.58 102.93 15.67 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.45 ' O ' ' HA ' ' A' ' 49' ' ' TYR . 3.6 m0 -106.8 168.88 8.88 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -93.65 143.62 26.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -133.72 131.78 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ARG . . . . . 0.455 ' HB2' HD12 ' A' ' 29' ' ' LEU . 12.7 ttm180 -114.48 132.68 56.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 110.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.462 ' O ' ' HA2' ' A' ' 45' ' ' GLY . 70.8 m -95.79 132.36 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.614 1.196 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.0 -8.74 57.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -90.93 -79.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 110.418 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.6 p -82.43 -44.66 15.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 110.491 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.462 ' HA2' ' O ' ' A' ' 41' ' ' SER . . . 100.89 17.57 22.73 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.437 1.085 . . . . 0.0 110.951 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -74.19 129.45 37.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 42.3 m -92.69 155.81 17.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.58 1.175 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -174.52 153.96 17.63 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' TYR . . . . . 0.45 ' HA ' ' O ' ' A' ' 37' ' ' TRP . 24.6 m-85 -103.67 106.06 16.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -117.21 163.57 22.73 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -84.23 167.15 12.36 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.519 1.8 . . . . 0.0 111.002 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 5.3 t -111.54 43.82 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -112.17 3.23 17.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -138.15 47.92 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.963 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -124.22 148.82 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.479 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -123.18 146.84 50.24 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.188 . . . . 0.0 109.328 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' PRO . . . . . 0.479 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.2 Cg_endo -103.06 106.24 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.505 1.792 . . . . 0.0 110.989 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' VAL . . . . . 0.537 HG11 HG21 ' A' ' 5' ' ' VAL . 27.4 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.431 ' H ' ' HG ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -117.39 165.57 13.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -151.34 141.41 22.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 110.97 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.6 m -122.87 129.49 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -94.12 141.21 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.287 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -123.58 31.86 5.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -152.27 118.27 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 111.064 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.444 ' OD1' ' HG2' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.41 167.93 10.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.592 1.183 . . . . 0.0 109.257 -179.924 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -163.43 108.05 1.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 110.991 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -78.35 114.56 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -109.75 140.6 43.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -124.87 43.46 3.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.296 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.607 HG22 ' H ' ' A' ' 15' ' ' GLU . 2.2 m -112.97 -162.91 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.388 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLU . . . . . 0.607 ' H ' HG22 ' A' ' 14' ' ' THR . 0.0 OUTLIER -124.09 28.82 6.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 110.342 179.931 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.23 -65.43 1.15 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.88 -167.34 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.5 tp -140.06 -142.76 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.337 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 15.7 p -137.54 147.44 45.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.982 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 17.5 t80 -129.05 141.49 51.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.983 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.0 m170 -106.1 139.59 40.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.56 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HG2' ' OD1' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -74.83 -176.67 2.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.248 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 76.18 2.29 72.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.521 1.138 . . . . 0.0 111.076 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.43 ' HB3' ' H ' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -105.66 -155.15 0.53 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 0.775 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.456 ' HD2' ' HB2' ' A' ' 42' ' ' LEU . 9.8 ptpt -132.65 168.87 17.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -138.84 112.84 8.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.985 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.422 ' OE1' HD13 ' A' ' 42' ' ' LEU . 6.9 mt-30 -99.02 137.97 36.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.498 HG23 ' NE1' ' A' ' 37' ' ' TRP . 18.4 mt -80.1 131.94 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -116.6 -71.1 0.76 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.357 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -92.78 154.76 18.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.6 t -159.4 109.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 68.1 m -117.85 -72.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.953 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.88 -79.93 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.07 92.2 0.08 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -163.91 -81.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 0.8 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.3 m95 -95.7 123.69 39.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 108.036 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.498 ' NE1' HG23 ' A' ' 28' ' ' ILE . 2.1 t-105 -115.76 148.48 39.77 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.589 ' HG3' ' H ' ' A' ' 39' ' ' ALA . 0.7 OUTLIER -80.84 168.87 18.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 110.35 179.939 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.589 ' H ' ' HG3' ' A' ' 38' ' ' GLU . . . -135.1 112.17 10.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.238 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 16.2 ttt85 -133.52 95.22 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -86.86 158.52 19.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.456 ' HB2' ' HD2' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -107.09 -9.84 16.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.5 m -75.08 -62.37 1.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.24 -69.35 0.86 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.374 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.66 64.93 0.11 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -112.74 153.69 27.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 0.743 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.5 t -148.96 149.31 30.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.418 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -176.39 -176.96 45.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.967 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.94 112.48 25.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -152.39 159.79 32.2 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.241 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HG2' ' CE2' ' A' ' 54' ' ' TYR . 17.9 Cg_endo -80.5 136.1 10.87 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.5 1.789 . . . . 0.0 110.939 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 1.2 t -95.82 42.49 1.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.962 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -100.24 -11.54 20.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.456 ' CE2' ' HG2' ' A' ' 51' ' ' PRO . 14.1 m-85 -90.61 27.58 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 111.021 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 29.7 m -117.41 154.95 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.78 156.67 72.73 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.249 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -76.15 161.93 34.77 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.509 1.794 . . . . 0.0 110.955 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 44.8 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 25.5 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.5 tp -145.05 113.63 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.469 ' HD2' HG11 ' A' ' 55' ' ' VAL . 8.5 m-85 -100.12 115.64 30.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 11.0 m -95.73 136.92 25.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.84 143.99 25.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.517 HD23 ' CE2' ' A' ' 8' ' ' TYR . 5.5 tp -120.64 -75.35 0.59 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' TYR . . . . . 0.517 ' CE2' HD23 ' A' ' 7' ' ' LEU . 87.5 m-85 -101.16 140.55 35.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 111.029 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -109.23 -174.86 2.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.601 1.188 . . . . 0.0 109.232 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -157.08 143.55 18.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.46 ' HG2' ' HB3' ' A' ' 19' ' ' SER . 38.7 mt-10 -107.62 133.45 52.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 110.351 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -141.87 173.36 11.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 43.4 mtt-85 -121.78 55.32 1.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.14 169.73 15.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -93.53 -11.69 31.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -109.39 24.65 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -170.8 104.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.81 -179.26 4.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.46 ' HB3' ' HG2' ' A' ' 11' ' ' GLU . 0.5 OUTLIER -87.79 116.81 26.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.984 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -92.59 168.55 11.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 31.5 m80 -137.62 139.91 40.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.579 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.17 141.81 57.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.03 17.08 28.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.102 . . . . 0.0 111.01 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -115.03 136.05 53.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.737 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.47 159.66 16.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.563 ' CE2' ' HB3' ' A' ' 39' ' ' ALA . 0.3 OUTLIER -134.75 144.39 47.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 25.4 mm-40 -103.98 137.59 41.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -62.51 139.85 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.658 ' HB2' ' HB2' ' A' ' 39' ' ' ALA . 0.1 OUTLIER -144.1 -81.92 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -89.64 145.05 25.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.18 100.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 110.094 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -82.88 -54.55 5.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -139.04 -77.99 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.095 . . . . 0.0 110.341 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.92 95.76 0.1 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.064 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -172.25 -60.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 0.796 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -117.32 150.04 39.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -123.1 136.85 54.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -122.96 122.15 37.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.09 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.658 ' HB2' ' HB2' ' A' ' 29' ' ' LEU . . . -167.71 -157.18 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.243 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 22.6 mmm-85 -125.32 -170.83 2.24 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.3 m -126.16 143.89 50.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.409 1.068 . . . . 0.0 110.031 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.65 -9.93 42.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.242 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -90.71 -40.19 12.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.407 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 8.7 p -129.04 -73.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.417 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.47 53.31 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 0.0 110.956 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -116.03 107.98 15.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 0.757 . . . . 0.0 110.322 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 4.0 t -86.05 140.24 30.44 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.29 -153.98 9.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -124.8 115.54 20.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 5.6 pt -126.52 150.57 71.03 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -83.86 139.39 8.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.577 1.83 . . . . 0.0 111.064 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 99.3 p -106.28 59.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.979 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -119.66 -17.28 8.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 50.0 m-85 -110.57 44.78 1.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.469 HG11 ' HD2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -117.78 167.43 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -148.54 92.11 4.56 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -72.26 131.76 18.33 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.778 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 33.9 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.921 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 110.427 -0.212 . . . . 0.0 110.427 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.465 HD22 ' HD3' ' A' ' 25' ' ' LYS . 4.1 mp -110.16 127.52 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.652 ' HB2' ' HB3' ' A' ' 26' ' ' PHE . 58.8 m-85 -83.38 -175.86 6.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 111.047 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.541 HG13 HG21 ' A' ' 58' ' ' VAL . 1.7 m -123.49 146.14 29.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.32 87.95 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.423 HD11 HG23 ' A' ' 5' ' ' VAL . 0.0 OUTLIER -105.43 24.62 11.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.108 . . . . 0.0 109.274 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -142.45 111.2 6.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.2 p-10 -99.9 148.23 24.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 109.255 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' TYR . . . . . 0.632 ' HD1' ' H ' ' A' ' 11' ' ' GLU . 0.2 OUTLIER -146.95 177.66 8.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.632 ' H ' ' HD1' ' A' ' 10' ' ' TYR . 42.9 mt-10 -128.7 156.52 43.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -150.62 147.04 26.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.33 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -122.19 31.43 6.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 110.238 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.684 HG22 ' H ' ' A' ' 16' ' ' ASP . 85.5 m -115.76 146.98 41.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 110.428 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -78.41 -19.0 54.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ASP . . . . . 0.684 ' H ' HG22 ' A' ' 14' ' ' THR . 73.1 m-20 -79.03 -25.91 43.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -108.99 -163.9 0.9 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 7.0 tp -163.93 156.33 17.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.88 151.36 38.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.943 -179.903 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' PHE . . . . . 0.543 ' HB2' HD13 ' A' ' 50' ' ' ILE . 7.5 m-85 -136.19 152.94 51.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 111.006 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.4 167.23 21.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.569 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.464 ' HG2' ' H ' ' A' ' 22' ' ' LYS . 10.5 pttp -72.82 156.98 38.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.595 1.184 . . . . 0.0 109.234 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.34 65.91 1.16 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -169.31 164.76 10.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.465 ' HD3' HD22 ' A' ' 3' ' ' LEU . 11.0 mttt -94.55 -174.09 3.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.412 1.07 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.652 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.5 OUTLIER -147.79 115.98 6.54 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.074 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.27 125.78 50.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.295 -179.918 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.463 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -79.64 141.79 14.85 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.449 1.093 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 8.7 tp -157.74 -55.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.244 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.746 ' HB3' ' H ' ' A' ' 38' ' ' GLU . 49.6 t-20 -93.53 106.95 18.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.8 p -131.75 49.02 2.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.975 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 51.9 p -139.23 42.48 2.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.632 1.208 . . . . 0.0 109.992 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -137.56 -75.98 0.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.263 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 159.31 -84.35 0.13 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.038 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -97.03 -53.85 3.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.2 m-90 -75.36 121.44 22.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.026 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -145.05 177.81 8.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 108.034 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.746 ' H ' ' HB3' ' A' ' 30' ' ' ASN . 9.4 mt-10 -87.2 154.97 20.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.293 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 114.77 5.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.91 121.39 34.21 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.1 t -88.37 116.27 26.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.038 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 tp -87.26 31.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.3 m -137.03 -63.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.366 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 45.7 m -69.85 -48.19 59.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 99.15 13.06 40.48 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.544 1.152 . . . . 0.0 111.057 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.94 148.27 41.53 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 69.2 p -110.71 174.93 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.419 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 162.68 -168.95 37.77 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 16.5 m-85 -108.08 134.25 51.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.479 0.753 . . . . 0.0 110.99 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.543 HD13 ' HB2' ' A' ' 20' ' ' PHE . 3.8 tp -139.65 101.26 7.31 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.36 89.97 0.8 Allowed 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.555 1.819 . . . . 0.0 111.038 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.2 t -144.4 100.58 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.974 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 21.1 m-80 -94.14 12.12 27.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.351 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -94.64 29.62 2.25 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.58 1.175 . . . . 0.0 110.982 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -86.67 135.92 24.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.414 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -117.94 155.35 51.18 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' PRO . . . . . 0.414 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -83.74 114.82 2.06 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.555 1.818 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' VAL . . . . . 0.541 HG21 HG13 ' A' ' 5' ' ' VAL . 2.4 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.467 -0.197 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -110.83 151.84 27.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.633 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 3.8 m-85 -106.35 139.72 40.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.1 m -114.25 166.7 7.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -151.26 129.43 11.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.448 HD23 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -87.8 -36.42 17.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.254 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -132.58 158.07 43.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -95.41 172.54 8.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -133.74 114.51 13.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -82.15 88.73 6.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.276 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -106.21 144.39 32.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -136.96 36.77 2.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.81 HG22 ' H ' ' A' ' 15' ' ' GLU . 7.2 m -83.35 -158.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.381 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' GLU . . . . . 0.81 ' H ' HG22 ' A' ' 14' ' ' THR . 8.8 mt-10 -117.03 25.48 10.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -150.32 -51.31 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.52 167.21 19.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.12 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.6 mt -139.1 -178.29 5.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 109.323 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 45.4 m -114.18 130.68 56.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' HE1' ' A' ' 26' ' ' PHE . 51.1 m-85 -113.58 -159.0 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.401 ' H ' ' HB3' ' A' ' 20' ' ' PHE . 0.2 OUTLIER -138.69 141.02 38.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.608 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.99 134.98 50.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 88.97 66.24 1.27 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.48 1.113 . . . . 0.0 110.935 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -144.09 -177.48 5.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.318 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.39 113.89 16.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.359 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.633 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 33.0 m-85 -106.52 157.34 17.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.3 tp60 -105.99 167.72 9.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 3.3 tp -103.18 140.24 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.082 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.2 tt -136.17 -73.65 0.44 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 36.7 t-20 -85.95 148.19 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 41.2 t -152.57 55.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 110.056 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.1 m -80.71 -107.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.924 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -172.93 69.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' GLY . . . . . 0.446 ' H ' ' HE1' ' A' ' 37' ' ' TRP . . . -125.06 -142.0 5.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.468 1.105 . . . . 0.0 111.052 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.93 -46.27 2.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.576 0.81 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' TRP . . . . . 0.585 ' HB2' ' HD2' ' A' ' 49' ' ' TYR . 0.9 OUTLIER -109.73 128.65 55.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 108.025 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.446 ' HE1' ' H ' ' A' ' 34' ' ' GLY . 35.5 m0 -109.92 172.33 6.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 108.008 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -90.99 155.43 18.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.546 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -149.45 126.41 11.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -98.17 105.5 17.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.83 137.31 41.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 110.008 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -97.19 14.14 26.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 78.6 m -103.1 -55.02 2.49 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.582 1.176 . . . . 0.0 110.413 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 54.4 m -96.56 -40.25 9.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.389 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.88 49.92 2.03 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.54 172.72 12.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.746 . . . . 0.0 110.3 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.521 HG23 ' H ' ' A' ' 39' ' ' ALA . 52.0 m -131.87 148.55 52.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -155.17 148.96 20.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.447 1.092 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' TYR . . . . . 0.585 ' HD2' ' HB2' ' A' ' 36' ' ' TRP . 4.7 m-85 -74.81 119.43 18.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 111.041 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.3 pt -129.39 142.22 44.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -75.66 144.37 28.08 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.465 1.771 . . . . 0.0 110.977 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' SER . . . . . 0.514 ' HA ' ' CG2' ' A' ' 55' ' ' VAL . 3.7 t -95.21 48.0 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.022 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -109.55 -5.52 15.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -128.35 25.62 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.514 ' CG2' ' HA ' ' A' ' 52' ' ' SER . 2.1 t -98.42 160.17 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -157.52 91.28 2.33 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -62.85 130.09 28.24 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.529 1.805 . . . . 0.0 111.024 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 10.9 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.969 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -87.26 128.18 35.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -109.98 143.69 39.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.049 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 6.5 p -97.92 143.34 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.565 1.165 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.422 ' HB3' ' H ' ' A' ' 23' ' ' GLY . . . -86.68 133.03 33.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.095 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.32 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -131.54 154.4 48.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -78.0 152.42 33.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.33 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' TYR . . . . . 0.506 ' O ' ' HA ' ' A' ' 19' ' ' SER . 12.6 m-85 -102.84 122.38 44.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 111.038 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.11 123.58 34.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.83 134.4 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.619 ' HA ' ' HE ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -122.5 55.1 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -133.41 170.36 15.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -88.64 5.62 42.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -97.16 -64.2 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.88 156.83 18.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.275 -179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.9 mp -125.0 165.27 18.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.506 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 0.3 OUTLIER -79.09 144.09 34.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.003 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -115.55 -175.12 2.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.32 130.84 37.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.511 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.31 153.24 31.91 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.905 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.422 ' H ' ' HB3' ' A' ' 6' ' ' ALA . . . 122.1 -41.63 1.81 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.488 1.118 . . . . 0.0 110.958 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -79.6 -179.68 7.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 110.245 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.84 -175.52 2.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -142.89 138.5 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -80.21 164.97 22.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.234 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 tt -117.23 107.45 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.36 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.1 mp -126.45 -86.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.577 ' HB2' ' HB2' ' A' ' 38' ' ' GLU . 4.0 t-20 -55.78 132.9 50.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.161 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.4 94.22 1.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.997 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.476 ' HB3' ' H ' ' A' ' 33' ' ' GLU . 0.1 OUTLIER -123.36 -91.22 0.55 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 109.992 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLU . . . . . 0.476 ' H ' ' HB3' ' A' ' 32' ' ' SER . 0.1 OUTLIER -118.76 -63.5 1.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 152.86 92.82 0.09 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -163.55 -71.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.339 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 27.9 m0 -120.15 106.27 11.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.137 . . . . 0.0 107.959 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -105.2 167.42 9.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.164 . . . . 0.0 108.005 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.577 ' HB2' ' HB2' ' A' ' 30' ' ' ASN . 3.0 tt0 -92.14 127.25 37.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.404 1.065 . . . . 0.0 110.288 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -95.16 115.5 27.51 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.441 1.088 . . . . 0.0 109.271 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -137.18 106.21 5.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 110.253 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.5 p -92.39 151.07 20.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.948 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -105.61 27.47 8.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 28.9 m -125.55 -51.39 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -105.44 -73.34 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 110.431 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.52 63.31 0.2 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -116.29 163.35 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 0.795 . . . . 0.0 110.317 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 10.7 t -146.88 154.16 40.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.16 . . . . 0.0 110.447 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.47 -161.8 20.53 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' TYR . . . . . 0.508 ' O ' HG23 ' A' ' 50' ' ' ILE . 48.8 m-85 -135.59 95.99 3.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 0.729 . . . . 0.0 111.015 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.508 HG23 ' O ' ' A' ' 49' ' ' TYR . 1.4 pt -157.41 150.51 18.56 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -61.65 146.76 96.55 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 16.5 t -130.2 41.43 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.009 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 31.3 t30 -101.44 28.69 5.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -114.24 22.64 13.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 111.065 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 33.9 m -87.64 -168.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -147.97 155.73 44.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -78.24 120.06 4.81 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.226 -179.974 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 81.6 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 30.6 mt -111.14 142.08 43.8 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.548 1.155 . . . . 0.0 109.372 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -124.03 172.27 9.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 p -148.52 118.96 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.138 . . . . 0.0 109.242 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.6 ' HA ' HG12 ' A' ' 55' ' ' VAL . . . -81.07 129.59 34.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 70.6 mt -96.68 -12.04 24.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -145.13 135.74 24.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.964 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.49 ' CB ' ' HA ' ' A' ' 21' ' ' HIS . 21.7 p-10 -92.35 154.62 18.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -141.34 127.64 19.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.8 mp0 -91.5 158.53 16.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -128.8 -162.13 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.29 48.97 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -128.49 169.79 13.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.371 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -86.04 -38.89 17.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.23 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -71.06 -68.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.088 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.416 ' HB3' ' H ' ' A' ' 49' ' ' TYR . 4.7 p-10 -84.33 143.65 29.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.3 -159.98 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -94.11 156.04 16.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' PHE . . . . . 0.47 ' O ' ' HB2' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -134.52 137.35 43.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.49 ' HA ' ' CB ' ' A' ' 9' ' ' ASP . 1.8 m80 -106.72 167.88 9.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 109.604 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.56 147.63 27.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.592 1.182 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.73 49.96 2.61 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -131.59 175.93 8.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 0.777 . . . . 0.0 110.279 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.44 ' HB3' HD12 ' A' ' 42' ' ' LEU . 1.9 mttt -105.88 159.92 15.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 64.1 m-85 -147.45 143.84 28.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.546 1.154 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.41 ' HB2' ' HB3' ' A' ' 40' ' ' ARG . 0.0 OUTLIER -137.66 137.06 38.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.245 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.5 tp -78.47 137.17 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.755 HD11 ' HD2' ' A' ' 40' ' ' ARG . 18.6 mt -138.28 -64.29 0.53 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.348 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 11.5 t30 -86.88 161.14 18.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' SER . . . . . 0.515 ' HA ' ' HE1' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -157.55 77.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.983 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.451 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -80.7 -92.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.591 1.182 . . . . 0.0 109.993 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLU . . . . . 0.451 ' H ' ' HB2' ' A' ' 32' ' ' SER . 0.6 OUTLIER -119.49 -63.92 1.33 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.358 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 155.04 92.09 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -168.49 -76.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 0.816 . . . . 0.0 109.273 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 9.2 m0 -108.83 105.62 15.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 108.036 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.515 ' HE1' ' HA ' ' A' ' 31' ' ' SER . 0.1 OUTLIER -98.79 164.66 12.13 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -77.84 171.28 15.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 110.244 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -139.14 117.31 11.83 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ARG . . . . . 0.755 ' HD2' HD11 ' A' ' 29' ' ' LEU . 0.0 OUTLIER -126.88 105.57 8.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.288 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.462 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 34.7 t -83.54 151.0 25.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.981 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.44 HD12 ' HB3' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -85.97 5.22 34.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -118.01 -77.33 0.57 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.14 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 21.0 m -74.68 -67.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.462 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 102.86 14.74 26.14 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -70.61 105.14 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 0.784 . . . . 0.0 110.302 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.7 t -80.6 154.97 27.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.393 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -163.64 175.91 39.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.929 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' TYR . . . . . 0.416 ' H ' ' HB3' ' A' ' 17' ' ' ASP . 35.5 m-85 -109.25 89.09 2.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 0.0 110.984 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.424 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.0 OUTLIER -136.84 151.05 71.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -82.99 106.81 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.534 1.807 . . . . 0.0 111.028 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' SER . . . . . 0.452 ' O ' HG22 ' A' ' 55' ' ' VAL . 9.3 t -102.33 37.52 1.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.995 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 42.4 t30 -91.35 8.97 33.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -97.8 15.31 24.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.067 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.6 HG12 ' HA ' ' A' ' 6' ' ' ALA . 22.1 m -113.29 168.47 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.13 108.01 6.84 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -64.7 154.84 70.39 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.447 1.761 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 50.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 109.228 -179.924 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 p . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.2 mp -101.87 156.73 17.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -108.86 153.96 22.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 24' ' ' GLU . 1.7 m -133.43 152.77 35.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.64 176.46 8.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.633 ' HB2' ' HB3' ' A' ' 54' ' ' TYR . 5.7 tp -99.15 -55.8 2.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -153.36 171.15 19.06 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.127 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -92.08 150.06 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -129.63 164.77 23.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -108.27 125.21 51.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.271 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -153.09 157.02 39.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -139.06 51.62 1.79 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 26.6 p -132.24 -178.56 4.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.439 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -95.8 -17.85 20.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -95.99 15.84 19.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -169.74 121.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.9 mt -111.82 -176.23 2.88 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.44 127.93 37.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -118.04 -177.94 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -153.0 149.59 28.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.608 1.193 . . . . 0.0 109.538 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.4 ' HZ2' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -84.57 149.05 26.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.74 11.22 60.75 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.642 ' O ' HG12 ' A' ' 5' ' ' VAL . 0.1 OUTLIER -98.22 161.63 13.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 0.747 . . . . 0.0 110.264 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.71 174.85 7.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.455 ' CZ ' ' HB3' ' A' ' 39' ' ' ALA . 4.8 t80 -164.94 115.46 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -79.89 153.86 28.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.233 -179.916 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -81.9 126.45 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.407 ' HB3' ' O ' ' A' ' 38' ' ' GLU . 0.4 OUTLIER -132.82 -65.34 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -87.36 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.65 77.45 0.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.026 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -93.52 -82.82 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -138.6 -71.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -175.0 97.07 0.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.491 1.119 . . . . 0.0 111.014 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.611 ' HB3' ' CD1' ' A' ' 36' ' ' TRP . 2.9 m-20 -157.19 -87.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' TRP . . . . . 0.611 ' CD1' ' HB3' ' A' ' 35' ' ' ASP . 1.4 m95 -118.65 173.78 6.66 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -144.59 131.26 20.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.072 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.407 ' O ' ' HB3' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -129.16 127.99 42.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.455 ' HB3' ' CZ ' ' A' ' 26' ' ' PHE . . . -163.91 -159.29 0.49 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 26.0 mtm-85 -136.62 -166.76 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.9 m -135.5 165.49 25.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.938 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.5 mp -104.22 21.6 16.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 20.0 m -111.55 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.31 -56.69 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.389 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 108.5 69.89 0.67 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.421 1.076 . . . . 0.0 111.004 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -117.77 126.94 53.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 0.0 110.305 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 3.5 t -111.3 122.06 46.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 110.357 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -150.53 -172.5 19.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -118.63 121.8 41.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 0.0 110.94 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.552 ' HB ' ' HD2' ' A' ' 51' ' ' PRO . 1.1 pp -137.91 174.64 4.08 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.552 ' HD2' ' HB ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -88.81 156.18 6.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.594 1.839 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 80.1 p -107.51 32.5 4.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.962 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -100.02 -13.58 19.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.633 ' HB3' ' HB2' ' A' ' 7' ' ' LEU . 78.0 m-85 -109.39 41.43 1.65 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.994 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.7 m -88.77 167.88 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -150.44 114.83 3.3 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -92.45 91.98 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.527 1.804 . . . . 0.0 110.947 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' VAL . . . . . 0.412 HG22 ' H ' ' A' ' 58' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 36.4 p . . . . . 0 N--CA 1.452 -0.363 0 CA-C-O 120.531 0.205 . . . . 0.0 110.461 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -90.94 149.44 21.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -133.63 151.1 51.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 4.9 p -112.74 165.39 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.18 133.66 51.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.79 -54.78 2.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -99.05 120.97 40.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.59 1.181 . . . . 0.0 110.998 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -86.44 169.13 13.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -148.8 143.07 26.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -118.76 148.37 42.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -156.3 157.68 36.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -120.91 33.63 5.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 m -103.84 171.03 7.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.66 3.63 53.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -103.62 -77.61 0.57 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.32 142.71 58.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -110.88 155.9 21.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.3 t -90.21 130.18 36.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -124.86 168.95 12.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 76.1 m80 -130.0 172.97 11.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.684 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -78.5 158.86 28.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 75.53 41.46 29.74 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.491 ' HG2' ' OG ' ' A' ' 41' ' ' SER . 0.3 OUTLIER -124.01 144.67 49.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.297 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -82.96 122.68 28.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' PHE . . . . . 0.586 ' CD2' ' HB1' ' A' ' 39' ' ' ALA . 19.6 m-85 -122.55 139.14 54.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.47 174.3 6.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -114.72 151.1 16.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.4 mt -136.88 -96.02 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -106.4 128.85 54.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.2 m -129.88 63.2 1.54 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.958 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.17 50.52 1.62 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.026 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -137.95 -77.91 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -146.48 -140.63 3.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.577 1.173 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -91.2 -22.81 20.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.297 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -101.57 120.97 41.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.569 1.168 . . . . 0.0 107.99 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -126.17 -159.75 0.93 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 107.997 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -82.18 164.96 20.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.362 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.586 ' HB1' ' CD2' ' A' ' 26' ' ' PHE . . . -162.89 103.29 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.99 148.08 22.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.491 ' OG ' ' HG2' ' A' ' 24' ' ' GLU . 0.9 OUTLIER -130.59 153.34 48.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.97 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -94.16 8.22 42.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.8 m -92.2 -76.3 0.46 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.361 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 30.9 p -82.44 -48.71 10.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 98.8 22.55 13.46 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.531 1.144 . . . . 0.0 110.955 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.2 131.05 56.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 0.758 . . . . 0.0 110.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 14.6 p -89.73 143.31 26.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 110.377 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -133.11 165.47 23.99 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -112.41 96.48 6.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 0.792 . . . . 0.0 111.049 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -144.0 147.48 38.19 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -69.99 127.25 14.15 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.494 1.786 . . . . 0.0 110.969 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' SER . . . . . 0.44 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.5 OUTLIER -136.9 44.05 2.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -91.86 -0.99 57.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -109.73 34.46 3.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.426 1.079 . . . . 0.0 110.916 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.44 HG22 ' O ' ' A' ' 52' ' ' SER . 11.5 m -100.63 172.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -122.29 165.2 21.82 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -89.68 148.84 5.05 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.82 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m . . . . . 0 CA--C 1.531 0.235 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.72 135.35 1.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.0 m-85 -131.62 127.06 36.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 10.0 p -73.04 159.1 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.411 ' HB3' ' HA ' ' A' ' 22' ' ' LYS . . . -98.21 119.96 37.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -74.23 -67.51 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 109.329 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -146.16 155.84 43.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -102.04 167.62 9.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -127.62 127.29 43.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.471 ' HA ' ' HB3' ' A' ' 19' ' ' SER . 0.1 OUTLIER -76.66 134.33 39.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 110.394 179.901 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -145.79 140.18 26.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -112.72 2.9 16.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.4 p -86.23 174.88 8.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -96.9 -12.29 23.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.596 1.185 . . . . 0.0 110.273 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 21.9 t0 -66.88 -47.42 71.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.45 149.26 43.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.47 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.471 ' HB3' ' HA ' ' A' ' 11' ' ' GLU . 0.0 OUTLIER -102.36 118.42 36.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.046 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -87.06 -166.42 1.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.392 1.057 . . . . 0.0 110.997 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.8 t-80 -154.75 139.35 16.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 109.603 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 6' ' ' ALA . 3.1 pttm -75.67 167.16 22.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.16 1.39 72.54 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.488 ' OE2' ' HB ' ' A' ' 43' ' ' THR . 3.5 mt-10 -100.13 -167.46 1.45 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 0.7 . . . . 0.0 110.287 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.7 ptpt -112.07 160.6 17.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -129.76 125.51 36.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -103.54 117.83 35.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.276 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 10.2 tt -66.07 137.92 23.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 6.3 tp -145.14 -72.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -95.59 120.69 36.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' SER . . . . . 0.507 ' HA ' ' NE1' ' A' ' 37' ' ' TRP . 0.3 OUTLIER -165.96 84.6 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.977 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.44 -87.66 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -78.79 -96.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 171.77 120.71 0.56 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.487 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 5.2 t70 176.28 -83.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 0.746 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' TRP . . . . . 0.487 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 46.9 m0 -117.34 131.23 56.83 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.507 ' NE1' ' HA ' ' A' ' 31' ' ' SER . 12.0 m0 -122.72 145.16 48.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.9 mt-10 -79.54 168.27 19.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.542 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -145.95 103.5 3.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.922 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.4 ttt-85 -109.69 149.04 30.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.241 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.38 150.41 47.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 15.3 tp -92.82 -3.35 54.84 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.488 ' HB ' ' OE2' ' A' ' 24' ' ' GLU . 3.2 m -87.14 -54.2 4.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.18 -58.38 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.404 -179.918 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 101.87 21.74 10.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 13.7 mp0 -111.73 144.11 41.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 0.77 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.542 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 11.0 t -114.59 144.81 42.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.11 158.17 24.17 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.49 1.119 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -92.38 96.77 10.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.412 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.1 pt -137.11 153.78 75.36 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.238 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.5 Cg_endo -85.64 105.99 0.88 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.532 1.806 . . . . 0.0 111.052 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.5 49.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -90.87 6.98 42.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.295 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -124.2 39.18 4.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.2 m -76.54 172.47 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.082 . . . . 0.0 109.232 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -141.92 127.47 10.73 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.63 144.65 40.2 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 28.2 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.9 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.59 126.35 22.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -93.87 -171.53 2.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -142.09 127.23 17.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -75.51 165.98 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.234 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.639 HD13 ' HB3' ' A' ' 54' ' ' TYR . 0.5 OUTLIER -85.08 -75.59 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 8' ' ' TYR . . . . . 0.545 ' HA ' ' HG3' ' A' ' 22' ' ' LYS . 1.5 m-85 -149.72 -171.2 3.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.926 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 47.1 m-20 -73.95 148.1 42.47 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -116.25 -170.22 1.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -135.94 109.73 8.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.593 1.183 . . . . 0.0 110.299 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.93 125.04 36.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.4 ptm180 -128.6 -3.68 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.281 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.92 -177.86 3.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.11 . . . . 0.0 110.391 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -121.21 49.74 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 110.301 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -138.08 -68.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.603 1.189 . . . . 0.0 109.245 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 31.5 p-10 -82.67 -170.34 2.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.447 HD23 ' HA ' ' A' ' 18' ' ' LEU . 6.3 mt -139.03 -175.66 4.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 91.5 p -103.66 146.95 27.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 110.02 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -113.41 159.87 19.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.8 m80 -111.41 152.84 26.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.527 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.545 ' HG3' ' HA ' ' A' ' 8' ' ' TYR . 0.0 OUTLIER -67.41 134.26 51.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.93 66.47 2.36 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.046 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -123.17 -165.29 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 30.6 mmtt -104.38 137.69 41.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -133.78 99.94 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.912 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 51.0 mt-30 -93.89 149.35 21.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 110.258 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.506 HG13 ' H ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -111.83 157.27 12.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.418 1.074 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.506 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.3 OUTLIER -168.87 -62.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -74.29 133.24 42.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.359 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.8 p -167.51 81.66 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.388 1.055 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.95 -70.43 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.973 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 14.7 mt-10 -120.23 -118.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -147.07 104.52 0.29 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.517 1.135 . . . . 0.0 111.055 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -163.41 -79.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.0 m0 -126.02 150.52 48.04 Favored 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.4 m-90 -121.69 141.21 51.38 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -82.06 127.46 33.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.226 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -119.89 82.57 1.91 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.26 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.11 129.92 39.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.363 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.7 t -91.66 141.15 29.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.4 pp -99.94 13.68 33.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 -81.65 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.419 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -80.42 -46.11 16.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.37 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.22 48.25 2.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 110.948 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' GLU . . . . . 0.42 ' HB2' HD12 ' A' ' 18' ' ' LEU . 6.5 pt-20 -99.39 131.96 45.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.4 t -97.64 146.68 25.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.477 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -173.58 163.45 34.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 58.3 m-85 -127.2 116.94 21.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 0.756 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -142.76 141.62 20.6 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -68.05 116.29 4.25 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.539 1.81 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -99.82 70.35 1.62 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 0.0 110.016 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -102.83 -4.74 24.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.639 ' HB3' HD13 ' A' ' 7' ' ' LEU . 7.4 m-85 -118.69 57.06 0.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -125.03 179.54 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.237 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.407 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -129.52 147.69 66.26 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.33 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.0 Cg_endo -87.97 88.47 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.573 1.828 . . . . 0.0 110.937 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 30.8 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.287 -179.978 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 71.9 p . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.7 mt -93.5 -174.67 3.56 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.579 1.174 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -134.73 -179.18 5.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.576 1.172 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 5.9 p -134.01 135.69 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -122.93 120.69 34.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 0.0 109.358 179.902 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.437 HD23 ' HD3' ' A' ' 22' ' ' LYS . 29.4 mt -123.21 33.67 5.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -150.71 107.47 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 111.047 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.443 ' HB3' ' O ' ' A' ' 20' ' ' PHE . 0.5 OUTLIER -98.5 171.63 8.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.961 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -146.21 152.53 39.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.982 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -89.67 123.88 34.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -105.31 124.22 49.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.38 0.64 27.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -94.78 -176.98 4.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -110.06 4.11 20.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.357 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.2 t0 -81.9 -60.36 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.81 162.87 13.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.49 -174.45 2.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 t -87.39 151.97 22.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.991 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' PHE . . . . . 0.443 ' O ' ' HB3' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -143.68 143.85 31.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.961 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -105.89 145.46 31.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.6 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.437 ' HD3' HD23 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -71.32 169.41 15.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.22 48.21 3.12 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' HG2' ' OG1' ' A' ' 43' ' ' THR . 0.2 OUTLIER -155.31 158.74 39.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 0.753 . . . . 0.0 110.32 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.29 139.27 34.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.939 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -115.71 169.06 9.49 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -125.7 121.79 34.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 110.348 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -76.46 124.22 34.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.5 -64.71 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.215 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.3 t30 -83.01 143.11 30.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -163.11 52.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.407 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 2.1 m -79.72 -95.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLU . . . . . 0.426 ' HB3' ' H ' ' A' ' 34' ' ' GLY . 1.3 tt0 -90.94 -91.33 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.082 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' GLY . . . . . 0.426 ' H ' ' HB3' ' A' ' 33' ' ' GLU . . . 165.5 98.57 0.13 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.504 1.128 . . . . 0.0 110.983 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -174.55 -51.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 0.778 . . . . 0.0 109.347 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 1.8 m0 -128.64 131.47 48.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 108.078 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.496 ' HZ3' ' HA ' ' A' ' 53' ' ' ASN . 19.8 m0 -133.93 165.71 24.38 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -81.49 166.25 20.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.365 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -144.36 85.88 1.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 8.2 ttt180 -101.66 106.13 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.6 m -96.79 119.79 35.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.413 1.07 . . . . 0.0 109.996 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -92.24 6.49 46.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.514 ' OG1' ' HG2' ' A' ' 24' ' ' GLU . 2.0 p -93.47 -54.49 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 0.0 110.458 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.1 m -93.13 -65.22 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 110.416 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 120.69 54.65 0.24 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -141.54 145.82 35.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.334 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.4 t -112.92 177.62 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.437 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 159.4 174.04 28.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 110.958 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -116.78 118.5 32.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 111.009 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -151.32 140.73 13.92 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -65.14 103.09 0.48 Allowed 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.477 1.777 . . . . 0.0 111.016 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -96.56 42.95 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.001 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ASN . . . . . 0.496 ' HA ' ' HZ3' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -86.02 -1.11 57.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -96.35 23.08 7.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 111.048 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.6 m -81.3 166.78 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.96 157.64 71.16 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -82.65 111.76 2.06 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.508 1.794 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 1.7 t . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.989 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' THR . . . . . 0.418 HG21 HD13 ' A' ' 28' ' ' ILE . 4.1 m . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 21.9 mt -92.36 139.55 30.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -140.09 133.62 30.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 110.986 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.8 t -98.81 165.47 2.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 109.345 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -89.7 158.41 17.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.41 HD23 ' N ' ' A' ' 8' ' ' TYR . 3.3 tt -121.02 -72.72 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' TYR . . . . . 0.41 ' N ' HD23 ' A' ' 7' ' ' LEU . 1.3 t80 -90.18 154.11 20.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.077 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -92.92 136.77 32.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' TYR . . . . . 0.593 ' O ' ' HA ' ' A' ' 19' ' ' SER . 46.7 m-85 -120.77 108.24 13.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.048 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.7 mt-10 -77.4 134.55 38.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.226 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -164.6 165.43 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 ptt85 -151.3 24.42 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.383 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -84.3 164.73 18.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.482 1.114 . . . . 0.0 110.432 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 27.7 tt0 -76.25 -24.72 54.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -87.91 -75.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.23 168.0 18.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -141.0 -170.49 3.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.39 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.593 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 87.8 p -109.86 111.12 22.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' PHE . . . . . 0.764 ' CD2' HD13 ' A' ' 50' ' ' ILE . 46.2 m-85 -100.93 131.22 46.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 47.6 m-70 -115.04 156.81 24.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.539 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -67.97 142.95 55.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 108.42 -14.22 36.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.449 1.093 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -97.7 160.08 14.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 0.753 . . . . 0.0 110.294 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.51 163.25 33.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 14.9 p90 -151.11 153.62 35.39 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.532 1.145 . . . . 0.0 111.082 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.9 143.33 31.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 -179.923 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.418 HD13 HG21 ' A' ' 2' ' ' THR . 7.2 pt -67.87 151.18 10.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -143.23 -79.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -68.58 157.46 36.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 66.6 m -162.4 75.03 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.2 p -97.57 20.79 11.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.96 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 59.3 91.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.636 1.21 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -167.75 -158.71 12.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -116.21 -3.07 12.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 109.273 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' TRP . . . . . 0.595 ' HE3' ' HB3' ' A' ' 49' ' ' TYR . 11.0 m95 -108.86 88.73 2.8 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.471 ' CE3' ' HB2' ' A' ' 52' ' ' SER . 3.6 m0 -91.73 149.59 21.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 108.024 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -75.12 162.19 28.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.613 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -139.08 119.39 13.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.338 179.904 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.32 127.06 54.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.414 ' HB2' ' H ' ' A' ' 46' ' ' GLU . 0.3 OUTLIER -94.41 119.87 33.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.3 tp -82.98 -3.86 57.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 72.6 m -89.49 -81.12 0.29 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 60.5 m -90.48 -67.83 0.82 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 140.73 71.49 0.04 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' GLU . . . . . 0.414 ' H ' ' HB2' ' A' ' 41' ' ' SER . 65.1 mt-10 -122.76 119.73 31.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.555 0.797 . . . . 0.0 110.301 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.613 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -121.66 160.29 24.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.438 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.24 174.49 34.94 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' TYR . . . . . 0.595 ' HB3' ' HE3' ' A' ' 36' ' ' TRP . 17.8 m-85 -88.11 138.13 31.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 0.755 . . . . 0.0 110.944 -179.92 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.764 HD13 ' CD2' ' A' ' 20' ' ' PHE . 1.5 tp -165.97 125.27 1.17 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.437 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.3 Cg_endo -70.44 133.72 24.94 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.581 1.832 . . . . 0.0 111.015 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' SER . . . . . 0.471 ' HB2' ' CE3' ' A' ' 37' ' ' TRP . 1.2 m -86.75 28.92 0.83 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 110.032 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -94.29 3.61 54.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.348 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -138.55 50.62 1.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.5 m -127.87 -163.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -158.43 102.88 1.67 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.42 1.075 . . . . 0.0 109.374 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -77.02 -171.48 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.512 1.796 . . . . 0.0 111.037 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.969 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 46.6 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.9 m -108.46 21.59 17.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 -179.929 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.8 mp -78.15 138.62 38.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 12.5 m-85 -102.15 140.75 36.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 110.923 -179.921 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 81.1 t -100.93 139.04 23.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.513 ' CB ' ' HA ' ' A' ' 22' ' ' LYS . . . -75.65 140.46 42.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -98.3 -63.62 1.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -142.03 -169.41 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -92.24 171.0 9.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -143.8 147.87 34.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -104.82 95.66 6.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.314 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -100.39 121.17 41.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.5 mtt180 -115.52 50.08 1.03 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.342 179.922 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -138.43 -172.03 3.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.39 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.02 -45.08 6.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 29.1 m-20 -71.03 -53.35 15.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -70.59 142.47 51.71 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.49 HD22 ' O ' ' A' ' 47' ' ' THR . 0.4 OUTLIER -129.49 157.81 40.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 m -93.01 145.62 24.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.911 -179.911 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -143.0 170.45 15.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -127.32 173.15 10.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.513 ' HA ' ' CB ' ' A' ' 6' ' ' ALA . 3.8 ptpt -85.82 173.74 9.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.96 -8.24 78.68 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.462 1.101 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -100.69 170.72 8.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.434 0.726 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -129.62 146.53 51.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 10.9 m-85 -118.55 130.25 55.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -95.21 150.29 20.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 14.2 pt -68.46 152.72 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -163.03 -45.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -88.95 153.45 21.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.0 m -155.47 65.23 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 110.078 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 18.2 m -91.42 -67.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.982 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -161.79 -62.11 0.05 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.446 1.091 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 163.72 83.86 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.499 1.124 . . . . 0.0 111.034 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -151.07 -100.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 4.7 m-90 -106.2 107.16 18.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.489 1.118 . . . . 0.0 108.014 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 32.4 m0 -104.65 161.61 13.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -77.22 158.11 30.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -123.65 94.54 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 121.05 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.58 136.68 53.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.973 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 7.9 tp -89.33 25.23 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -114.06 -79.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 80.4 p -80.69 -40.25 25.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 110.358 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 83.42 44.79 6.78 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.558 1.161 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 7.7 mm-40 -116.89 128.65 55.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 0.798 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.49 ' O ' HD22 ' A' ' 18' ' ' LEU . 2.2 p -91.3 170.44 9.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.409 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.52 139.03 2.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 48.3 m-85 -90.38 125.32 35.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.967 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -151.32 165.0 18.34 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.329 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.3 Cg_endo -93.3 94.44 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.529 1.804 . . . . 0.0 110.995 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.419 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.7 OUTLIER -96.97 49.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.057 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -99.37 -9.1 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -91.81 -4.17 55.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.419 HG22 ' O ' ' A' ' 52' ' ' SER . 17.9 m -96.21 -171.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -161.21 155.36 19.12 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -79.92 -169.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 110.952 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -125.75 125.61 68.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 109.36 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 3.6 t . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.467 ' CG2' ' HG2' ' A' ' 27' ' ' GLN . 31.1 m -110.57 43.0 1.47 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -132.2 88.15 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.2 m-85 -133.34 122.46 23.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 111.013 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -99.4 148.55 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -105.54 119.53 39.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -98.81 10.87 40.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -155.85 113.03 3.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.95 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -85.22 163.94 18.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -116.39 146.73 42.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -109.71 118.86 37.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.283 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.14 141.41 32.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.387 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -120.5 45.03 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -95.22 172.6 8.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.413 1.07 . . . . 0.0 110.455 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -96.9 18.12 15.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.587 1.18 . . . . 0.0 110.24 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.77 -68.84 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.75 138.81 33.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.475 ' HG ' ' H ' ' A' ' 19' ' ' SER . 10.0 tp -106.98 178.65 4.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.165 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.475 ' H ' ' HG ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -94.63 141.82 28.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -117.96 178.33 4.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -145.7 156.04 43.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.626 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ptmm? -67.65 168.13 11.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.59 1.181 . . . . 0.0 109.337 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.61 2.77 72.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -111.36 -171.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.339 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -128.57 171.05 12.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.481 ' CE1' HD11 ' A' ' 50' ' ' ILE . 26.3 m-85 -144.56 120.95 10.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.972 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.467 ' HG2' ' CG2' ' A' ' 2' ' ' THR . 31.3 mt-30 -98.28 139.02 34.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -85.84 157.49 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.0 tt -143.82 -75.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -78.73 158.22 28.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 25.6 t -152.49 67.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.987 179.899 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.1 t -82.29 -92.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.955 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -105.66 -81.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.431 1.082 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLY . . . . . 0.444 ' HA2' ' CZ2' ' A' ' 37' ' ' TRP . . . 159.59 84.39 0.05 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.55 1.156 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.449 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 8.4 t0 -147.31 -78.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.449 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 3.4 m0 -117.88 117.51 29.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 108.01 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.444 ' CZ2' ' HA2' ' A' ' 34' ' ' GLY . 2.0 m-90 -104.11 170.69 7.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.037 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.35 -179.98 7.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.419 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -135.77 119.7 17.45 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.86 103.95 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 14.9 m -94.76 148.47 22.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.998 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.4 mt -98.77 -8.22 26.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.3 p -83.3 -92.82 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 110.351 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 6.7 p -81.72 -44.05 17.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 104.66 57.43 0.7 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.546 1.154 . . . . 0.0 110.934 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 66.6 mt-10 -102.87 116.7 33.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.288 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.419 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 1.5 p -97.08 179.08 5.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.344 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 154.23 176.27 26.37 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.953 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 8.9 m-85 -113.73 106.69 14.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 111.041 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.481 HD11 ' CE1' ' A' ' 26' ' ' PHE . 1.1 pp -141.83 146.9 42.91 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -67.41 151.92 79.6 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.509 1.794 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 63.2 m -131.96 46.35 2.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.997 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -100.42 38.91 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -155.4 36.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.939 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.2 m -114.47 174.88 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -168.85 138.77 1.87 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -77.05 129.28 10.43 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 110.974 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 5.8 m -117.99 -169.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.93 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.403 ' HB ' ' H ' ' A' ' 2' ' ' THR . 2.8 t . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.403 ' H ' ' HB ' ' A' ' 1' ' ' VAL . 16.9 p -104.58 -63.5 1.21 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -146.67 135.96 22.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.259 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.474 ' HE2' HG21 ' A' ' 55' ' ' VAL . 3.3 m-85 -99.19 161.38 13.65 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.5 t -120.48 162.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -116.21 161.54 18.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -134.58 -60.71 0.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 11.9 m-85 -115.11 163.65 15.32 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.518 1.136 . . . . 0.0 111.05 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 42.8 p30 -106.7 149.62 27.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 0.0 109.234 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -110.83 106.18 15.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.8 mt-10 -80.59 121.2 25.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.406 ' H ' ' HB2' ' A' ' 19' ' ' SER . . . -147.76 -169.92 3.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.22 68.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -136.64 164.84 27.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.335 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.69 -35.09 34.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -74.71 -59.85 2.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -99.64 126.23 45.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.11 176.26 5.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.406 ' HB2' ' H ' ' A' ' 12' ' ' ALA . 23.4 t -118.73 139.5 51.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -129.78 -164.04 1.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 35.9 t60 -134.45 162.44 32.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.579 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -76.01 131.92 39.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 112.16 70.93 0.58 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.924 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -163.4 157.45 19.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 110.334 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.84 143.19 26.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.432 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 20.7 m-85 -132.15 124.66 29.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.138 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -99.16 155.58 17.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 0.0 110.271 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.438 ' H ' HG13 ' A' ' 28' ' ' ILE . 1.5 pp -79.46 160.7 4.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.419 ' HB3' ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -155.98 -93.63 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.419 ' H ' ' HB3' ' A' ' 29' ' ' LEU . 2.0 m-20 -86.08 135.71 33.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -136.56 44.02 2.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.016 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.89 68.15 0.56 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLU . . . . . 0.486 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 2.6 mt-10 -140.19 -77.23 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 178.62 -113.27 0.4 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.462 1.101 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -94.73 -51.78 4.57 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.439 0.729 . . . . 0.0 109.287 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 23.0 m0 -78.03 105.93 9.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 108.053 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.486 ' HE1' ' H ' ' A' ' 33' ' ' GLU . 3.8 m0 -107.44 179.9 4.11 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.06 152.09 26.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.451 ' HB3' HG21 ' A' ' 50' ' ' ILE . . . -152.61 152.18 31.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ARG . . . . . 0.522 ' HG2' ' H ' ' A' ' 41' ' ' SER . 5.6 ttm180 -110.88 -163.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 110.265 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.522 ' H ' ' HG2' ' A' ' 40' ' ' ARG . 2.6 m -150.75 148.84 29.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.033 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -97.54 10.02 40.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.1 m -106.6 -60.43 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.7 p -93.06 -60.83 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.27 43.33 1.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -124.5 136.28 53.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 0.0 110.352 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.2 m -104.9 135.18 46.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 110.378 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -153.9 167.04 32.12 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 0.0 111.019 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -59.8 134.22 56.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 111.04 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.451 HG21 ' HB3' ' A' ' 39' ' ' ALA . 4.1 tp -159.72 145.0 11.47 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.0 Cg_endo -92.4 147.69 2.88 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.498 1.788 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 77.3 p -121.01 34.67 5.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.062 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -96.7 -14.23 22.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 46.7 m-85 -125.27 32.96 5.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.474 HG21 ' HE2' ' A' ' 4' ' ' PHE . 13.8 m -96.73 176.54 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.37 83.15 15.61 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.15 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.33 81.22 2.79 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.512 1.796 . . . . 0.0 111.017 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.7 m -94.29 -178.24 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.264 179.974 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 6.5 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 53.8 m -84.64 -96.2 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.2 mt -94.7 137.89 33.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.372 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -98.37 136.74 38.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.987 HG23 ' HB3' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -122.87 141.85 41.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 179.941 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -130.2 100.82 5.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.39 -9.92 59.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.322 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 56.1 m-85 -123.84 134.72 53.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 111.053 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 p-10 -92.41 173.74 7.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -155.75 85.02 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.415 ' HG3' ' HB3' ' A' ' 19' ' ' SER . 0.8 OUTLIER -65.79 145.19 56.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.87 -154.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -175.07 59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.28 -167.99 1.94 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.439 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.41 -36.27 15.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -93.62 -72.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 99.07 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.21 -158.19 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.415 ' HB3' ' HG3' ' A' ' 11' ' ' GLU . 0.8 OUTLIER -113.24 126.54 55.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.982 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -118.34 -177.48 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -151.77 157.44 41.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.579 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 162.59 23.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.095 . . . . 0.0 109.253 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.07 52.83 16.73 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.453 1.096 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.48 -162.71 1.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.613 0.831 . . . . 0.0 110.349 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 41' ' ' SER . 12.7 tttt -137.92 133.52 33.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.496 ' HA ' ' O ' ' A' ' 40' ' ' ARG . 68.7 m-85 -132.04 123.53 27.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -98.02 146.53 25.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -60.78 158.45 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.612 HD12 ' OE1' ' A' ' 38' ' ' GLU . 0.2 OUTLIER -158.07 -69.0 0.09 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -108.35 137.82 45.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.57 63.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.5 p -94.06 15.31 17.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 65.51 69.55 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -119.47 -110.45 2.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.929 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -129.74 -73.36 0.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 0.722 . . . . 0.0 109.298 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 7.2 m-90 -89.39 151.13 22.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 108.052 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 11.4 m0 -114.64 178.26 4.35 Favored 'General case' 0 C--N 1.324 -0.536 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.612 ' OE1' HD12 ' A' ' 29' ' ' LEU . 20.8 mt-10 -98.17 150.15 21.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.61 ' HB2' HG21 ' A' ' 50' ' ' ILE . . . -125.87 96.17 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ARG . . . . . 0.496 ' O ' ' HA ' ' A' ' 26' ' ' PHE . 0.1 OUTLIER -94.47 113.01 24.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.406 ' HA ' ' O ' ' A' ' 25' ' ' LYS . 1.8 m -86.52 146.5 26.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.17 -6.6 37.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -94.94 -71.14 0.68 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.439 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.2 m -69.72 -38.9 77.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.09 19.64 69.3 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.566 1.166 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' GLU . . . . . 0.546 ' HG3' ' H ' ' A' ' 47' ' ' THR . 0.9 OUTLIER -98.32 156.72 16.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 0.782 . . . . 0.0 110.249 -179.949 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.546 ' H ' ' HG3' ' A' ' 46' ' ' GLU . 34.4 p -118.61 173.55 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.392 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.02 -159.49 32.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.446 1.091 . . . . 0.0 110.954 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -103.09 154.51 19.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.396 0.704 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.717 HG13 ' HD2' ' A' ' 51' ' ' PRO . 1.9 tt -150.12 140.61 14.15 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.56 1.162 . . . . 0.0 109.238 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.717 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.6 Cg_endo -83.49 137.41 8.01 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.456 1.766 . . . . 0.0 111.036 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.76 21.42 8.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 110.036 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -98.34 -12.21 21.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -137.68 46.33 2.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 111.045 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.61 HG23 ' HD3' ' A' ' 57' ' ' PRO . 34.8 m -118.66 -173.63 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.987 ' HB3' HG23 ' A' ' 5' ' ' VAL . . . -139.8 89.07 11.72 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.61 ' HD3' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -93.83 85.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.496 1.788 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 25.0 m -111.92 -169.15 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.415 HG12 ' H ' ' A' ' 3' ' ' LEU . 2.5 t . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -121.59 20.41 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.415 ' H ' HG12 ' A' ' 1' ' ' VAL . 6.0 mp -81.94 110.27 17.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 13.2 m-85 -69.7 136.6 51.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 44.7 t -96.1 115.05 34.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.06 134.74 33.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.478 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 0.2 OUTLIER -110.78 -53.63 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.572 1.17 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -124.15 165.8 16.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.56 -172.8 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -142.29 170.69 15.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -117.79 123.67 46.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.374 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.11 161.64 41.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 20.2 ttt85 -155.44 46.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.8 172.96 6.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.344 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.08 -44.74 19.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -71.62 -52.79 16.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -83.12 159.78 22.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.58 154.36 35.24 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.1 m -70.94 157.82 37.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.97 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.4 ' HE2' HG12 ' A' ' 50' ' ' ILE . 8.3 m-85 -140.51 173.87 11.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.14 153.76 51.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.631 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.478 ' HD3' ' O ' ' A' ' 7' ' ' LEU . 0.9 OUTLIER -78.28 153.7 31.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 106.66 -24.04 26.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.46 1.1 . . . . 0.0 111.038 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 47.7 mt-10 -81.89 155.72 25.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.578 0.811 . . . . 0.0 110.278 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.75 134.6 46.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 26.0 m-85 -119.0 121.93 41.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -92.21 -168.93 2.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 33.4 pt -114.06 157.32 14.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 10.1 tp -154.42 -73.54 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -93.15 153.19 18.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.56 86.95 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -92.05 -108.42 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -83.83 -78.01 0.24 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.567 1.167 . . . . 0.0 110.336 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 166.8 81.07 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.46 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 0.4 OUTLIER -145.59 -89.7 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 0.761 . . . . 0.0 109.363 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.46 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 12.3 m0 -101.1 104.75 15.87 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 13.9 m0 -93.71 152.63 18.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 108.026 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -77.24 146.45 36.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.254 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -134.14 88.96 2.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ARG . . . . . 0.417 ' HA ' HG22 ' A' ' 47' ' ' THR . 28.7 ttt180 -86.97 143.41 27.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.353 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 2.6 p -115.64 135.71 53.78 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 1.139 . . . . 0.0 110.018 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.469 HD12 ' HA ' ' A' ' 42' ' ' LEU . 12.0 tp -83.87 19.55 1.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -115.87 -67.75 0.97 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.441 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -91.3 -35.42 14.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.398 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.74 1.9 79.58 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.458 1.099 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -75.24 131.97 40.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 0.723 . . . . 0.0 110.285 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.417 HG22 ' HA ' ' A' ' 40' ' ' ARG . 72.9 p -114.51 -165.35 1.0 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.15 173.27 34.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -106.39 92.36 4.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.4 HG12 ' HE2' ' A' ' 20' ' ' PHE . 1.1 pp -136.16 165.26 37.0 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -96.15 140.14 0.8 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.483 1.78 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.09 58.78 0.77 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.008 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -104.14 -5.95 21.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -98.65 0.12 44.1 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 19.6 m -105.18 -175.45 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -162.71 135.96 4.5 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.265 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -83.15 170.79 11.91 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.515 1.797 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' VAL . . . . . 0.417 ' HB ' ' H ' ' A' ' 59' ' ' ASP . 3.3 m -103.3 -155.79 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' ASP . . . . . 0.417 ' H ' ' HB ' ' A' ' 58' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 2.6 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m -110.68 33.33 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.413 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -126.06 132.95 51.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -116.34 -158.35 0.68 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.4 p -155.48 141.55 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.06 165.92 11.84 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.05 45.86 1.76 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.242 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -147.4 128.72 14.82 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.553 1.158 . . . . 0.0 111.0 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -91.34 140.0 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -116.87 -167.56 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 111.073 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -164.26 134.07 3.98 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.547 1.154 . . . . 0.0 110.281 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.37 162.77 38.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.07 45.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 50.2 p -92.43 174.14 7.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.587 1.179 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -102.58 11.23 38.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.266 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -128.21 -74.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -79.59 167.53 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.487 ' HB3' ' H ' ' A' ' 19' ' ' SER . 2.7 mp -138.3 -147.29 0.23 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.082 . . . . 0.0 109.234 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.487 ' H ' ' HB3' ' A' ' 18' ' ' LEU . 38.8 t -109.34 176.11 5.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.95 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -142.52 148.29 37.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 -179.926 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -108.21 145.55 34.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.622 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.423 ' HG3' ' H ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -76.2 157.29 32.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.367 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 103.55 -0.75 46.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -97.35 -162.15 0.93 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 0.754 . . . . 0.0 110.289 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -110.45 177.31 4.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.554 1.159 . . . . 0.0 109.245 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -157.89 107.69 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.558 ' HB2' ' HG3' ' A' ' 40' ' ' ARG . 4.4 mm-40 -84.81 151.29 24.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 1.073 . . . . 0.0 110.338 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 19.9 tt -105.61 135.21 44.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -151.48 -63.39 0.18 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -88.11 128.68 35.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 40.4 m -160.37 85.09 0.72 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.056 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.3 m -109.47 -90.42 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLU . . . . . 0.409 ' HB2' ' H ' ' A' ' 34' ' ' GLY . 0.1 OUTLIER -89.62 -85.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLY . . . . . 0.409 ' H ' ' HB2' ' A' ' 33' ' ' GLU . . . 164.62 71.2 0.03 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.123 . . . . 0.0 110.954 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -130.87 -74.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.14 131.46 56.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -117.05 153.51 32.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 108.055 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -82.09 162.95 22.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 92.51 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ARG . . . . . 0.558 ' HG3' ' HB2' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -84.08 96.02 8.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 18.1 t -77.09 124.68 28.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 3.1 mt -88.37 -10.56 48.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -85.25 -73.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 110.432 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.1 p -68.27 -50.88 50.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.324 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 96.55 45.63 2.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -149.26 137.63 20.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 110.263 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 53.6 p -98.85 -164.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.455 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.45 -175.08 41.26 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.112 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 86.7 m-85 -115.54 110.2 18.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 0.786 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -147.65 141.46 15.72 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -87.24 138.76 4.89 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.468 1.773 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.1 m -156.92 101.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -106.29 2.66 26.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -102.87 52.76 0.78 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 11.1 m -98.02 130.57 46.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -113.92 113.7 46.88 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.58 103.86 1.73 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.542 1.812 . . . . 0.0 111.002 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 18.8 m -109.42 -162.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.355 179.891 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 3.6 t . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.4 m -107.58 25.41 11.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 110.417 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -145.33 122.8 11.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.243 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.435 ' HD2' ' HB ' ' A' ' 55' ' ' VAL . 48.8 m-85 -117.82 136.64 53.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 p -117.39 145.62 22.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.575 ' HB3' ' HA ' ' A' ' 22' ' ' LYS . . . -70.32 155.6 40.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp -109.98 -73.38 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -110.54 -168.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.412 1.07 . . . . 0.0 111.048 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.429 ' HB3' ' HB3' ' A' ' 21' ' ' HIS . 0.7 OUTLIER -114.75 126.41 54.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -117.1 148.0 41.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -121.15 146.96 46.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 110.395 179.883 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.8 136.8 29.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 109.275 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -95.51 5.03 52.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.25 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -73.54 141.22 46.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.388 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -78.4 -11.15 59.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -76.59 -60.37 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.416 ' HB3' ' H ' ' A' ' 49' ' ' TYR . 19.2 p-10 -102.16 175.97 5.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.4 mt -130.4 -173.77 3.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.225 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 m -86.12 149.9 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.581 1.176 . . . . 0.0 110.008 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -151.1 138.35 19.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.429 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -112.84 -171.43 1.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.579 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.575 ' HA ' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -85.76 173.27 10.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 105.67 -27.87 16.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.534 1.146 . . . . 0.0 110.959 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 21.2 mm-40 -102.15 161.78 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 0.799 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.74 163.26 17.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.518 ' HB3' ' HB1' ' A' ' 39' ' ' ALA . 67.0 m-85 -141.01 131.62 25.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.415 1.072 . . . . 0.0 111.016 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -87.55 163.66 16.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 110.26 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 6.3 tt -86.72 143.15 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -123.33 -86.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -84.47 160.31 20.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 109.271 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.41 77.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.023 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.642 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 15.0 t -82.59 -69.12 0.65 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -147.85 -77.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 175.95 80.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.485 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 2.2 t70 -149.9 -102.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.77 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.485 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 21.6 m0 -107.94 111.59 23.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 108.045 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.642 ' HE1' ' H ' ' A' ' 32' ' ' SER . 12.4 m0 -112.64 177.48 4.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.571 1.169 . . . . 0.0 108.018 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -98.05 152.57 19.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.242 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.518 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -148.58 130.3 15.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.49 130.44 55.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.594 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 21.1 t -85.31 139.48 31.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.9 mt -94.48 9.91 36.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 98.3 m -114.21 -62.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -97.74 -60.26 1.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.594 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 101.42 48.91 1.36 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.11 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -104.45 88.68 3.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 0.0 110.354 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.444 HG22 ' H ' ' A' ' 47' ' ' THR . 0.0 OUTLIER -70.45 137.56 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.407 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.73 -168.05 22.08 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' TYR . . . . . 0.469 ' HD2' ' HB3' ' A' ' 36' ' ' TRP . 2.4 m-85 -109.14 115.29 29.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 0.794 . . . . 0.0 111.021 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.424 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.1 pt -141.36 151.05 60.13 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -80.57 166.78 19.53 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.536 1.809 . . . . 0.0 111.044 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.4 t -126.24 54.03 1.58 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.014 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -110.68 0.93 17.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -125.13 42.89 3.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.435 ' HB ' ' HD2' ' A' ' 4' ' ' PHE . 17.5 m -121.1 125.97 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.433 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -109.4 149.97 40.51 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.369 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.433 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -95.65 135.45 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.536 1.808 . . . . 0.0 110.991 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 m -120.2 -178.23 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -115.45 40.44 2.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.373 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.598 HD21 ' HE2' ' A' ' 25' ' ' LYS . 1.5 tt -75.74 109.07 9.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.473 ' HE1' ' HB ' ' A' ' 28' ' ' ILE . 76.5 m-85 -82.09 108.75 15.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.537 HG21 HG11 ' A' ' 58' ' ' VAL . 5.3 t -91.86 129.26 42.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -68.9 141.54 55.0 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.534 1.146 . . . . 0.0 109.227 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.4 tp -89.45 -74.47 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 -135.7 -164.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -81.68 138.59 35.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -91.38 179.98 5.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.012 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.54 94.53 1.59 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.106 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -159.2 119.82 3.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -103.1 44.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.341 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.597 ' HB ' ' HB2' ' A' ' 17' ' ' ASP . 23.4 m -91.32 157.18 17.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 21.7 tt0 -83.71 -37.39 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -78.71 -28.59 45.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.597 ' HB2' ' HB ' ' A' ' 14' ' ' THR . 0.7 OUTLIER -107.88 175.37 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -155.9 154.67 31.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.41 1.069 . . . . 0.0 109.214 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -108.83 144.77 36.26 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.108 . . . . 0.0 109.912 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -126.09 -174.36 3.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.9 m-70 -120.0 174.52 6.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 pttt -72.94 152.32 41.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.13 29.09 15.78 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.428 1.08 . . . . 0.0 111.063 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -111.2 150.19 29.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.598 ' HE2' HD21 ' A' ' 3' ' ' LEU . 11.6 mtpt -133.34 127.21 33.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -126.85 163.26 23.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -109.67 -174.94 2.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.302 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.567 HG13 ' N ' ' A' ' 29' ' ' LEU . 1.4 tp -106.31 153.96 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.567 ' N ' HG13 ' A' ' 28' ' ' ILE . 0.5 OUTLIER -149.16 -91.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.363 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -94.07 134.28 36.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -151.79 84.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 110.036 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.444 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -89.26 -95.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.933 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLU . . . . . 0.444 ' H ' ' HB2' ' A' ' 32' ' ' SER . 1.0 OUTLIER -162.87 69.12 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.258 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -148.59 177.78 26.61 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.424 1.078 . . . . 0.0 110.954 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -89.08 -33.51 17.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 0.727 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 24.7 m95 -90.58 102.93 15.67 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.45 ' O ' ' HA ' ' A' ' 49' ' ' TYR . 3.6 m0 -106.8 168.88 8.88 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -93.65 143.62 26.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -133.72 131.78 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ARG . . . . . 0.455 ' HB2' HD12 ' A' ' 29' ' ' LEU . 12.7 ttm180 -114.48 132.68 56.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 110.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.462 ' O ' ' HA2' ' A' ' 45' ' ' GLY . 70.8 m -95.79 132.36 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.614 1.196 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.0 -8.74 57.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -90.93 -79.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 110.418 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.6 p -82.43 -44.66 15.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 110.491 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.462 ' HA2' ' O ' ' A' ' 41' ' ' SER . . . 100.89 17.57 22.73 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.437 1.085 . . . . 0.0 110.951 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -74.19 129.45 37.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 42.3 m -92.69 155.81 17.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.58 1.175 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -174.52 153.96 17.63 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' TYR . . . . . 0.45 ' HA ' ' O ' ' A' ' 37' ' ' TRP . 24.6 m-85 -103.67 106.06 16.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -117.21 163.57 22.73 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -84.23 167.15 12.36 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.519 1.8 . . . . 0.0 111.002 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 5.3 t -111.54 43.82 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -112.17 3.23 17.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -138.15 47.92 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.963 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -124.22 148.82 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.479 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -123.18 146.84 50.24 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.188 . . . . 0.0 109.328 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.479 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.2 Cg_endo -103.06 106.24 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.505 1.792 . . . . 0.0 110.989 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' VAL . . . . . 0.537 HG11 HG21 ' A' ' 5' ' ' VAL . 27.4 m -87.4 173.89 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.159 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 p -118.95 -83.44 0.65 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 110.405 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.431 ' H ' ' HG ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -117.39 165.57 13.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -151.34 141.41 22.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 110.97 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.6 m -122.87 129.49 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -94.12 141.21 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.287 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -123.58 31.86 5.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -152.27 118.27 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 111.064 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.444 ' OD1' ' HG2' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.41 167.93 10.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.592 1.183 . . . . 0.0 109.257 -179.924 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -163.43 108.05 1.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 110.991 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -78.35 114.56 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -109.75 140.6 43.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -124.87 43.46 3.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.296 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.607 HG22 ' H ' ' A' ' 15' ' ' GLU . 2.2 m -112.97 -162.91 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.388 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.607 ' H ' HG22 ' A' ' 14' ' ' THR . 0.0 OUTLIER -124.09 28.82 6.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 110.342 179.931 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.23 -65.43 1.15 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.88 -167.34 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.5 tp -140.06 -142.76 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.337 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 15.7 p -137.54 147.44 45.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.982 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 17.5 t80 -129.05 141.49 51.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.983 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.0 m170 -106.1 139.59 40.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.56 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HG2' ' OD1' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -74.83 -176.67 2.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.248 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 76.18 2.29 72.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.521 1.138 . . . . 0.0 111.076 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.43 ' HB3' ' H ' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -105.66 -155.15 0.53 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 0.775 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.456 ' HD2' ' HB2' ' A' ' 42' ' ' LEU . 9.8 ptpt -132.65 168.87 17.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -138.84 112.84 8.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.985 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.422 ' OE1' HD13 ' A' ' 42' ' ' LEU . 6.9 mt-30 -99.02 137.97 36.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.498 HG23 ' NE1' ' A' ' 37' ' ' TRP . 18.4 mt -80.1 131.94 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -116.6 -71.1 0.76 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.357 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -92.78 154.76 18.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.6 t -159.4 109.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 68.1 m -117.85 -72.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.953 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.88 -79.93 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.07 92.2 0.08 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -163.91 -81.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 0.8 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.3 m95 -95.7 123.69 39.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 108.036 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.498 ' NE1' HG23 ' A' ' 28' ' ' ILE . 2.1 t-105 -115.76 148.48 39.77 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.589 ' HG3' ' H ' ' A' ' 39' ' ' ALA . 0.7 OUTLIER -80.84 168.87 18.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 110.35 179.939 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.589 ' H ' ' HG3' ' A' ' 38' ' ' GLU . . . -135.1 112.17 10.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.238 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 16.2 ttt85 -133.52 95.22 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -86.86 158.52 19.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.456 ' HB2' ' HD2' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -107.09 -9.84 16.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.5 m -75.08 -62.37 1.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.24 -69.35 0.86 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.374 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.66 64.93 0.11 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -112.74 153.69 27.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 0.743 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.5 t -148.96 149.31 30.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.418 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -176.39 -176.96 45.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.967 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.94 112.48 25.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -152.39 159.79 32.2 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.241 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HG2' ' CE2' ' A' ' 54' ' ' TYR . 17.9 Cg_endo -80.5 136.1 10.87 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.5 1.789 . . . . 0.0 110.939 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 1.2 t -95.82 42.49 1.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.962 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -100.24 -11.54 20.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.456 ' CE2' ' HG2' ' A' ' 51' ' ' PRO . 14.1 m-85 -90.61 27.58 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 111.021 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 29.7 m -117.41 154.95 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.78 156.67 72.73 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.249 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -76.15 161.93 34.77 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.509 1.794 . . . . 0.0 110.955 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 44.8 t -105.83 -87.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.422 HG13 ' HA ' ' A' ' 59' ' ' ASP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 25.5 p -132.55 36.2 3.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.5 tp -145.05 113.63 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.469 ' HD2' HG11 ' A' ' 55' ' ' VAL . 8.5 m-85 -100.12 115.64 30.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 11.0 m -95.73 136.92 25.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.84 143.99 25.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.517 HD23 ' CE2' ' A' ' 8' ' ' TYR . 5.5 tp -120.64 -75.35 0.59 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' TYR . . . . . 0.517 ' CE2' HD23 ' A' ' 7' ' ' LEU . 87.5 m-85 -101.16 140.55 35.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 111.029 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -109.23 -174.86 2.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.601 1.188 . . . . 0.0 109.232 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -157.08 143.55 18.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.46 ' HG2' ' HB3' ' A' ' 19' ' ' SER . 38.7 mt-10 -107.62 133.45 52.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 110.351 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -141.87 173.36 11.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 43.4 mtt-85 -121.78 55.32 1.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.14 169.73 15.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -93.53 -11.69 31.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -109.39 24.65 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -170.8 104.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.81 -179.26 4.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.46 ' HB3' ' HG2' ' A' ' 11' ' ' GLU . 0.5 OUTLIER -87.79 116.81 26.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.984 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -92.59 168.55 11.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 31.5 m80 -137.62 139.91 40.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.579 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.17 141.81 57.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.03 17.08 28.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.102 . . . . 0.0 111.01 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -115.03 136.05 53.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.737 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.47 159.66 16.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.563 ' CE2' ' HB3' ' A' ' 39' ' ' ALA . 0.3 OUTLIER -134.75 144.39 47.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 25.4 mm-40 -103.98 137.59 41.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -62.51 139.85 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.658 ' HB2' ' HB2' ' A' ' 39' ' ' ALA . 0.1 OUTLIER -144.1 -81.92 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -89.64 145.05 25.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.18 100.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 110.094 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -82.88 -54.55 5.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -139.04 -77.99 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.095 . . . . 0.0 110.341 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.92 95.76 0.1 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.064 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -172.25 -60.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 0.796 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -117.32 150.04 39.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -123.1 136.85 54.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -122.96 122.15 37.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.09 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.658 ' HB2' ' HB2' ' A' ' 29' ' ' LEU . . . -167.71 -157.18 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.243 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 22.6 mmm-85 -125.32 -170.83 2.24 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.3 m -126.16 143.89 50.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.409 1.068 . . . . 0.0 110.031 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.65 -9.93 42.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.242 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -90.71 -40.19 12.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.407 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 8.7 p -129.04 -73.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.417 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.47 53.31 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 0.0 110.956 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -116.03 107.98 15.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 0.757 . . . . 0.0 110.322 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 4.0 t -86.05 140.24 30.44 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.29 -153.98 9.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -124.8 115.54 20.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 5.6 pt -126.52 150.57 71.03 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -83.86 139.39 8.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.577 1.83 . . . . 0.0 111.064 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 99.3 p -106.28 59.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.979 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -119.66 -17.28 8.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 50.0 m-85 -110.57 44.78 1.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.469 HG11 ' HD2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -117.78 167.43 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -148.54 92.11 4.56 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -72.26 131.76 18.33 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.778 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 33.9 m -111.87 137.93 42.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' ASP . . . . . 0.422 ' HA ' HG13 ' A' ' 1' ' ' VAL . 2.0 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -89.14 53.19 2.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.427 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.465 HD22 ' HD3' ' A' ' 25' ' ' LYS . 4.1 mp -110.16 127.52 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.652 ' HB2' ' HB3' ' A' ' 26' ' ' PHE . 58.8 m-85 -83.38 -175.86 6.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 111.047 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.541 HG13 HG21 ' A' ' 58' ' ' VAL . 1.7 m -123.49 146.14 29.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.32 87.95 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.423 HD11 HG23 ' A' ' 5' ' ' VAL . 0.0 OUTLIER -105.43 24.62 11.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.108 . . . . 0.0 109.274 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -142.45 111.2 6.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.2 p-10 -99.9 148.23 24.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 109.255 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.632 ' HD1' ' H ' ' A' ' 11' ' ' GLU . 0.2 OUTLIER -146.95 177.66 8.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.632 ' H ' ' HD1' ' A' ' 10' ' ' TYR . 42.9 mt-10 -128.7 156.52 43.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -150.62 147.04 26.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.33 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -122.19 31.43 6.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 110.238 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.684 HG22 ' H ' ' A' ' 16' ' ' ASP . 85.5 m -115.76 146.98 41.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 110.428 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -78.41 -19.0 54.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.684 ' H ' HG22 ' A' ' 14' ' ' THR . 73.1 m-20 -79.03 -25.91 43.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -108.99 -163.9 0.9 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 7.0 tp -163.93 156.33 17.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.88 151.36 38.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.943 -179.903 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.543 ' HB2' HD13 ' A' ' 50' ' ' ILE . 7.5 m-85 -136.19 152.94 51.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 111.006 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.4 167.23 21.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.569 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.464 ' HG2' ' H ' ' A' ' 22' ' ' LYS . 10.5 pttp -72.82 156.98 38.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.595 1.184 . . . . 0.0 109.234 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.34 65.91 1.16 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -169.31 164.76 10.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.465 ' HD3' HD22 ' A' ' 3' ' ' LEU . 11.0 mttt -94.55 -174.09 3.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.412 1.07 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.652 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.5 OUTLIER -147.79 115.98 6.54 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.074 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.27 125.78 50.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.295 -179.918 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.463 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -79.64 141.79 14.85 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.449 1.093 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 8.7 tp -157.74 -55.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.244 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.746 ' HB3' ' H ' ' A' ' 38' ' ' GLU . 49.6 t-20 -93.53 106.95 18.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.8 p -131.75 49.02 2.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.975 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 51.9 p -139.23 42.48 2.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.632 1.208 . . . . 0.0 109.992 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -137.56 -75.98 0.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.263 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 159.31 -84.35 0.13 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.038 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -97.03 -53.85 3.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.2 m-90 -75.36 121.44 22.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.026 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -145.05 177.81 8.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 108.034 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.746 ' H ' ' HB3' ' A' ' 30' ' ' ASN . 9.4 mt-10 -87.2 154.97 20.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.293 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 114.77 5.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.91 121.39 34.21 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.1 t -88.37 116.27 26.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.038 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 tp -87.26 31.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.3 m -137.03 -63.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.366 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 45.7 m -69.85 -48.19 59.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 99.15 13.06 40.48 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.544 1.152 . . . . 0.0 111.057 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.94 148.27 41.53 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 69.2 p -110.71 174.93 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.419 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 162.68 -168.95 37.77 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 16.5 m-85 -108.08 134.25 51.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.479 0.753 . . . . 0.0 110.99 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.543 HD13 ' HB2' ' A' ' 20' ' ' PHE . 3.8 tp -139.65 101.26 7.31 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.36 89.97 0.8 Allowed 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.555 1.819 . . . . 0.0 111.038 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.2 t -144.4 100.58 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.974 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 21.1 m-80 -94.14 12.12 27.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.351 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -94.64 29.62 2.25 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.58 1.175 . . . . 0.0 110.982 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -86.67 135.92 24.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.414 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -117.94 155.35 51.18 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.414 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -83.74 114.82 2.06 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.555 1.818 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' VAL . . . . . 0.541 HG21 HG13 ' A' ' 5' ' ' VAL . 2.4 t -107.39 62.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 4.6 t70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.318 179.948 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.584 HG23 ' H ' ' A' ' 2' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.584 ' H ' HG23 ' A' ' 1' ' ' VAL . 0.0 OUTLIER -122.53 46.49 2.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 110.467 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -110.83 151.84 27.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.633 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 3.8 m-85 -106.35 139.72 40.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.1 m -114.25 166.7 7.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -151.26 129.43 11.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.448 HD23 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -87.8 -36.42 17.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.254 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -132.58 158.07 43.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -95.41 172.54 8.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -133.74 114.51 13.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -82.15 88.73 6.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.276 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -106.21 144.39 32.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -136.96 36.77 2.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.81 HG22 ' H ' ' A' ' 15' ' ' GLU . 7.2 m -83.35 -158.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.381 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.81 ' H ' HG22 ' A' ' 14' ' ' THR . 8.8 mt-10 -117.03 25.48 10.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -150.32 -51.31 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.52 167.21 19.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.12 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.6 mt -139.1 -178.29 5.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 109.323 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 45.4 m -114.18 130.68 56.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' HE1' ' A' ' 26' ' ' PHE . 51.1 m-85 -113.58 -159.0 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.401 ' H ' ' HB3' ' A' ' 20' ' ' PHE . 0.2 OUTLIER -138.69 141.02 38.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.608 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.99 134.98 50.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 88.97 66.24 1.27 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.48 1.113 . . . . 0.0 110.935 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -144.09 -177.48 5.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.318 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.39 113.89 16.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.359 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.633 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 33.0 m-85 -106.52 157.34 17.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.3 tp60 -105.99 167.72 9.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 3.3 tp -103.18 140.24 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.082 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.2 tt -136.17 -73.65 0.44 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 36.7 t-20 -85.95 148.19 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 41.2 t -152.57 55.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 110.056 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.1 m -80.71 -107.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.924 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -172.93 69.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' GLY . . . . . 0.446 ' H ' ' HE1' ' A' ' 37' ' ' TRP . . . -125.06 -142.0 5.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.468 1.105 . . . . 0.0 111.052 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.93 -46.27 2.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.576 0.81 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.585 ' HB2' ' HD2' ' A' ' 49' ' ' TYR . 0.9 OUTLIER -109.73 128.65 55.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 108.025 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.446 ' HE1' ' H ' ' A' ' 34' ' ' GLY . 35.5 m0 -109.92 172.33 6.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 108.008 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -90.99 155.43 18.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.546 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -149.45 126.41 11.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -98.17 105.5 17.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.83 137.31 41.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 110.008 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -97.19 14.14 26.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 78.6 m -103.1 -55.02 2.49 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.582 1.176 . . . . 0.0 110.413 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 54.4 m -96.56 -40.25 9.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.389 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.88 49.92 2.03 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.54 172.72 12.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.746 . . . . 0.0 110.3 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.521 HG23 ' H ' ' A' ' 39' ' ' ALA . 52.0 m -131.87 148.55 52.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -155.17 148.96 20.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.447 1.092 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' TYR . . . . . 0.585 ' HD2' ' HB2' ' A' ' 36' ' ' TRP . 4.7 m-85 -74.81 119.43 18.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 111.041 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.3 pt -129.39 142.22 44.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -75.66 144.37 28.08 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.465 1.771 . . . . 0.0 110.977 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.514 ' HA ' ' CG2' ' A' ' 55' ' ' VAL . 3.7 t -95.21 48.0 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.022 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -109.55 -5.52 15.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -128.35 25.62 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.514 ' CG2' ' HA ' ' A' ' 52' ' ' SER . 2.1 t -98.42 160.17 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -157.52 91.28 2.33 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -62.85 130.09 28.24 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.529 1.805 . . . . 0.0 111.024 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 10.9 m -128.8 168.12 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.34 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -99.6 50.56 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.393 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -87.26 128.18 35.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -109.98 143.69 39.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.049 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 6.5 p -97.92 143.34 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.565 1.165 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.422 ' HB3' ' H ' ' A' ' 23' ' ' GLY . . . -86.68 133.03 33.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.095 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.32 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -131.54 154.4 48.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -78.0 152.42 33.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.33 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.506 ' O ' ' HA ' ' A' ' 19' ' ' SER . 12.6 m-85 -102.84 122.38 44.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 111.038 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.11 123.58 34.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.83 134.4 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.619 ' HA ' ' HE ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -122.5 55.1 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -133.41 170.36 15.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -88.64 5.62 42.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -97.16 -64.2 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.88 156.83 18.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.275 -179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.9 mp -125.0 165.27 18.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.506 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 0.3 OUTLIER -79.09 144.09 34.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.003 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -115.55 -175.12 2.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.32 130.84 37.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.511 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.31 153.24 31.91 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.905 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.422 ' H ' ' HB3' ' A' ' 6' ' ' ALA . . . 122.1 -41.63 1.81 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.488 1.118 . . . . 0.0 110.958 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -79.6 -179.68 7.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 110.245 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.84 -175.52 2.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -142.89 138.5 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -80.21 164.97 22.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.234 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 tt -117.23 107.45 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.36 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.1 mp -126.45 -86.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.577 ' HB2' ' HB2' ' A' ' 38' ' ' GLU . 4.0 t-20 -55.78 132.9 50.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.161 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.4 94.22 1.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.997 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.476 ' HB3' ' H ' ' A' ' 33' ' ' GLU . 0.1 OUTLIER -123.36 -91.22 0.55 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 109.992 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLU . . . . . 0.476 ' H ' ' HB3' ' A' ' 32' ' ' SER . 0.1 OUTLIER -118.76 -63.5 1.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 152.86 92.82 0.09 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -163.55 -71.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.339 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 27.9 m0 -120.15 106.27 11.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.137 . . . . 0.0 107.959 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -105.2 167.42 9.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.164 . . . . 0.0 108.005 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.577 ' HB2' ' HB2' ' A' ' 30' ' ' ASN . 3.0 tt0 -92.14 127.25 37.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.404 1.065 . . . . 0.0 110.288 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -95.16 115.5 27.51 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.441 1.088 . . . . 0.0 109.271 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -137.18 106.21 5.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 110.253 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.5 p -92.39 151.07 20.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.948 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -105.61 27.47 8.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 28.9 m -125.55 -51.39 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -105.44 -73.34 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 110.431 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.52 63.31 0.2 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -116.29 163.35 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 0.795 . . . . 0.0 110.317 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 10.7 t -146.88 154.16 40.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.16 . . . . 0.0 110.447 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.47 -161.8 20.53 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' TYR . . . . . 0.508 ' O ' HG23 ' A' ' 50' ' ' ILE . 48.8 m-85 -135.59 95.99 3.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 0.729 . . . . 0.0 111.015 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.508 HG23 ' O ' ' A' ' 49' ' ' TYR . 1.4 pt -157.41 150.51 18.56 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -61.65 146.76 96.55 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 16.5 t -130.2 41.43 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.009 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 31.3 t30 -101.44 28.69 5.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -114.24 22.64 13.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 111.065 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 33.9 m -87.64 -168.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -147.97 155.73 44.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -78.24 120.06 4.81 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t -95.61 -78.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.226 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 10.2 t70 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.105 . . . . 0.0 109.249 -179.885 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.407 ' HB ' ' H ' ' A' ' 2' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.407 ' H ' ' HB ' ' A' ' 1' ' ' VAL . 81.6 p -115.99 30.89 7.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.359 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 30.6 mt -111.14 142.08 43.8 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.548 1.155 . . . . 0.0 109.372 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -124.03 172.27 9.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 p -148.52 118.96 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.138 . . . . 0.0 109.242 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.6 ' HA ' HG12 ' A' ' 55' ' ' VAL . . . -81.07 129.59 34.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 70.6 mt -96.68 -12.04 24.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -145.13 135.74 24.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.964 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.49 ' CB ' ' HA ' ' A' ' 21' ' ' HIS . 21.7 p-10 -92.35 154.62 18.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -141.34 127.64 19.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.8 mp0 -91.5 158.53 16.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -128.8 -162.13 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.29 48.97 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -128.49 169.79 13.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.371 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -86.04 -38.89 17.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.23 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -71.06 -68.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.088 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.416 ' HB3' ' H ' ' A' ' 49' ' ' TYR . 4.7 p-10 -84.33 143.65 29.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.3 -159.98 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -94.11 156.04 16.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.47 ' O ' ' HB2' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -134.52 137.35 43.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.49 ' HA ' ' CB ' ' A' ' 9' ' ' ASP . 1.8 m80 -106.72 167.88 9.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 109.604 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.56 147.63 27.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.592 1.182 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.73 49.96 2.61 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -131.59 175.93 8.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 0.777 . . . . 0.0 110.279 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.44 ' HB3' HD12 ' A' ' 42' ' ' LEU . 1.9 mttt -105.88 159.92 15.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 64.1 m-85 -147.45 143.84 28.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.546 1.154 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.41 ' HB2' ' HB3' ' A' ' 40' ' ' ARG . 0.0 OUTLIER -137.66 137.06 38.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.245 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.5 tp -78.47 137.17 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.755 HD11 ' HD2' ' A' ' 40' ' ' ARG . 18.6 mt -138.28 -64.29 0.53 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.348 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 11.5 t30 -86.88 161.14 18.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' SER . . . . . 0.515 ' HA ' ' HE1' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -157.55 77.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.983 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.451 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -80.7 -92.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.591 1.182 . . . . 0.0 109.993 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLU . . . . . 0.451 ' H ' ' HB2' ' A' ' 32' ' ' SER . 0.6 OUTLIER -119.49 -63.92 1.33 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.358 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 155.04 92.09 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -168.49 -76.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 0.816 . . . . 0.0 109.273 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 9.2 m0 -108.83 105.62 15.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 108.036 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.515 ' HE1' ' HA ' ' A' ' 31' ' ' SER . 0.1 OUTLIER -98.79 164.66 12.13 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -77.84 171.28 15.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 110.244 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -139.14 117.31 11.83 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ARG . . . . . 0.755 ' HD2' HD11 ' A' ' 29' ' ' LEU . 0.0 OUTLIER -126.88 105.57 8.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.288 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.462 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 34.7 t -83.54 151.0 25.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.981 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.44 HD12 ' HB3' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -85.97 5.22 34.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -118.01 -77.33 0.57 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.14 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 21.0 m -74.68 -67.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.462 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 102.86 14.74 26.14 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -70.61 105.14 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 0.784 . . . . 0.0 110.302 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.7 t -80.6 154.97 27.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.393 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -163.64 175.91 39.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.929 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' TYR . . . . . 0.416 ' H ' ' HB3' ' A' ' 17' ' ' ASP . 35.5 m-85 -109.25 89.09 2.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 0.0 110.984 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.424 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.0 OUTLIER -136.84 151.05 71.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -82.99 106.81 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.534 1.807 . . . . 0.0 111.028 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.452 ' O ' HG22 ' A' ' 55' ' ' VAL . 9.3 t -102.33 37.52 1.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.995 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 42.4 t30 -91.35 8.97 33.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -97.8 15.31 24.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.067 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.6 HG12 ' HA ' ' A' ' 6' ' ' ALA . 22.1 m -113.29 168.47 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.13 108.01 6.84 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -64.7 154.84 70.39 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.447 1.761 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 50.1 t -77.54 125.5 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 109.228 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 82.2 m-20 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.959 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.593 ' HB ' HD13 ' A' ' 3' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 p -77.12 67.0 3.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.387 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.593 HD13 ' HB ' ' A' ' 1' ' ' VAL . 4.2 mp -101.87 156.73 17.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -108.86 153.96 22.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 24' ' ' GLU . 1.7 m -133.43 152.77 35.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.64 176.46 8.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.633 ' HB2' ' HB3' ' A' ' 54' ' ' TYR . 5.7 tp -99.15 -55.8 2.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -153.36 171.15 19.06 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.127 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -92.08 150.06 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -129.63 164.77 23.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -108.27 125.21 51.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.271 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -153.09 157.02 39.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -139.06 51.62 1.79 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 26.6 p -132.24 -178.56 4.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.439 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -95.8 -17.85 20.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -95.99 15.84 19.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -169.74 121.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.9 mt -111.82 -176.23 2.88 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.44 127.93 37.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -118.04 -177.94 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -153.0 149.59 28.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.608 1.193 . . . . 0.0 109.538 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.4 ' HZ2' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -84.57 149.05 26.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.74 11.22 60.75 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.642 ' O ' HG12 ' A' ' 5' ' ' VAL . 0.1 OUTLIER -98.22 161.63 13.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 0.747 . . . . 0.0 110.264 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.71 174.85 7.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.455 ' CZ ' ' HB3' ' A' ' 39' ' ' ALA . 4.8 t80 -164.94 115.46 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -79.89 153.86 28.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.233 -179.916 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -81.9 126.45 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.407 ' HB3' ' O ' ' A' ' 38' ' ' GLU . 0.4 OUTLIER -132.82 -65.34 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -87.36 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.65 77.45 0.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.026 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -93.52 -82.82 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -138.6 -71.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -175.0 97.07 0.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.491 1.119 . . . . 0.0 111.014 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.611 ' HB3' ' CD1' ' A' ' 36' ' ' TRP . 2.9 m-20 -157.19 -87.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.611 ' CD1' ' HB3' ' A' ' 35' ' ' ASP . 1.4 m95 -118.65 173.78 6.66 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -144.59 131.26 20.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.072 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.407 ' O ' ' HB3' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -129.16 127.99 42.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.455 ' HB3' ' CZ ' ' A' ' 26' ' ' PHE . . . -163.91 -159.29 0.49 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 26.0 mtm-85 -136.62 -166.76 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.9 m -135.5 165.49 25.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.938 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.5 mp -104.22 21.6 16.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 20.0 m -111.55 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.31 -56.69 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.389 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 108.5 69.89 0.67 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.421 1.076 . . . . 0.0 111.004 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -117.77 126.94 53.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 0.0 110.305 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 3.5 t -111.3 122.06 46.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 110.357 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -150.53 -172.5 19.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -118.63 121.8 41.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 0.0 110.94 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.552 ' HB ' ' HD2' ' A' ' 51' ' ' PRO . 1.1 pp -137.91 174.64 4.08 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.552 ' HD2' ' HB ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -88.81 156.18 6.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.594 1.839 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 80.1 p -107.51 32.5 4.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.962 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -100.02 -13.58 19.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.633 ' HB3' ' HB2' ' A' ' 7' ' ' LEU . 78.0 m-85 -109.39 41.43 1.65 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.994 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.7 m -88.77 167.88 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -150.44 114.83 3.3 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -92.45 91.98 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.527 1.804 . . . . 0.0 110.947 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' VAL . . . . . 0.412 HG22 ' H ' ' A' ' 58' ' ' VAL . 0.9 OUTLIER -89.86 164.55 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 7.9 t70 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.272 -179.992 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.459 ' HB ' ' H ' ' A' ' 2' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.459 ' H ' ' HB ' ' A' ' 1' ' ' VAL . 36.4 p -109.63 63.88 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.461 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -90.94 149.44 21.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -133.63 151.1 51.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 4.9 p -112.74 165.39 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.18 133.66 51.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.79 -54.78 2.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -99.05 120.97 40.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.59 1.181 . . . . 0.0 110.998 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -86.44 169.13 13.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -148.8 143.07 26.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -118.76 148.37 42.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -156.3 157.68 36.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -120.91 33.63 5.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 m -103.84 171.03 7.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.66 3.63 53.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -103.62 -77.61 0.57 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.32 142.71 58.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -110.88 155.9 21.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.3 t -90.21 130.18 36.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -124.86 168.95 12.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 76.1 m80 -130.0 172.97 11.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.684 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -78.5 158.86 28.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 75.53 41.46 29.74 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.491 ' HG2' ' OG ' ' A' ' 41' ' ' SER . 0.3 OUTLIER -124.01 144.67 49.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.297 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -82.96 122.68 28.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' PHE . . . . . 0.586 ' CD2' ' HB1' ' A' ' 39' ' ' ALA . 19.6 m-85 -122.55 139.14 54.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.47 174.3 6.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -114.72 151.1 16.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.4 mt -136.88 -96.02 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -106.4 128.85 54.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.2 m -129.88 63.2 1.54 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.958 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.17 50.52 1.62 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.026 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -137.95 -77.91 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -146.48 -140.63 3.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.577 1.173 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -91.2 -22.81 20.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.297 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -101.57 120.97 41.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.569 1.168 . . . . 0.0 107.99 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -126.17 -159.75 0.93 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 107.997 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -82.18 164.96 20.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.362 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.586 ' HB1' ' CD2' ' A' ' 26' ' ' PHE . . . -162.89 103.29 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.99 148.08 22.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.491 ' OG ' ' HG2' ' A' ' 24' ' ' GLU . 0.9 OUTLIER -130.59 153.34 48.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.97 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -94.16 8.22 42.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.8 m -92.2 -76.3 0.46 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.361 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 30.9 p -82.44 -48.71 10.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 98.8 22.55 13.46 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.531 1.144 . . . . 0.0 110.955 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.2 131.05 56.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 0.758 . . . . 0.0 110.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 14.6 p -89.73 143.31 26.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 110.377 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -133.11 165.47 23.99 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -112.41 96.48 6.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 0.792 . . . . 0.0 111.049 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -144.0 147.48 38.19 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -69.99 127.25 14.15 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.494 1.786 . . . . 0.0 110.969 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.44 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.5 OUTLIER -136.9 44.05 2.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -91.86 -0.99 57.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -109.73 34.46 3.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.426 1.079 . . . . 0.0 110.916 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.44 HG22 ' O ' ' A' ' 52' ' ' SER . 11.5 m -100.63 172.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -122.29 165.2 21.82 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -89.68 148.84 5.05 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.82 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -95.97 -64.6 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m -122.59 65.07 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 110.337 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.72 135.35 1.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.0 m-85 -131.62 127.06 36.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 10.0 p -73.04 159.1 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.411 ' HB3' ' HA ' ' A' ' 22' ' ' LYS . . . -98.21 119.96 37.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -74.23 -67.51 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 109.329 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -146.16 155.84 43.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -102.04 167.62 9.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -127.62 127.29 43.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.471 ' HA ' ' HB3' ' A' ' 19' ' ' SER . 0.1 OUTLIER -76.66 134.33 39.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 110.394 179.901 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -145.79 140.18 26.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -112.72 2.9 16.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.4 p -86.23 174.88 8.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -96.9 -12.29 23.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.596 1.185 . . . . 0.0 110.273 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 21.9 t0 -66.88 -47.42 71.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.45 149.26 43.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.47 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.471 ' HB3' ' HA ' ' A' ' 11' ' ' GLU . 0.0 OUTLIER -102.36 118.42 36.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.046 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -87.06 -166.42 1.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.392 1.057 . . . . 0.0 110.997 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.8 t-80 -154.75 139.35 16.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 109.603 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 6' ' ' ALA . 3.1 pttm -75.67 167.16 22.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.16 1.39 72.54 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.488 ' OE2' ' HB ' ' A' ' 43' ' ' THR . 3.5 mt-10 -100.13 -167.46 1.45 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 0.7 . . . . 0.0 110.287 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.7 ptpt -112.07 160.6 17.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -129.76 125.51 36.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -103.54 117.83 35.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.276 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 10.2 tt -66.07 137.92 23.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 6.3 tp -145.14 -72.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -95.59 120.69 36.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' SER . . . . . 0.507 ' HA ' ' NE1' ' A' ' 37' ' ' TRP . 0.3 OUTLIER -165.96 84.6 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.977 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.44 -87.66 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -78.79 -96.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 171.77 120.71 0.56 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.487 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 5.2 t70 176.28 -83.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 0.746 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.487 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 46.9 m0 -117.34 131.23 56.83 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.507 ' NE1' ' HA ' ' A' ' 31' ' ' SER . 12.0 m0 -122.72 145.16 48.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.9 mt-10 -79.54 168.27 19.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.542 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -145.95 103.5 3.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.922 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.4 ttt-85 -109.69 149.04 30.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.241 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.38 150.41 47.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 15.3 tp -92.82 -3.35 54.84 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.488 ' HB ' ' OE2' ' A' ' 24' ' ' GLU . 3.2 m -87.14 -54.2 4.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.18 -58.38 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.404 -179.918 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 101.87 21.74 10.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 13.7 mp0 -111.73 144.11 41.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 0.77 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.542 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 11.0 t -114.59 144.81 42.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.11 158.17 24.17 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.49 1.119 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -92.38 96.77 10.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.412 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.1 pt -137.11 153.78 75.36 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.238 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.5 Cg_endo -85.64 105.99 0.88 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.532 1.806 . . . . 0.0 111.052 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.5 49.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -90.87 6.98 42.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.295 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -124.2 39.18 4.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.2 m -76.54 172.47 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.082 . . . . 0.0 109.232 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -141.92 127.47 10.73 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.63 144.65 40.2 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 28.2 m -88.57 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.987 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.9 t . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.9 m -121.9 84.62 2.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.413 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.59 126.35 22.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -93.87 -171.53 2.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -142.09 127.23 17.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -75.51 165.98 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.234 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.639 HD13 ' HB3' ' A' ' 54' ' ' TYR . 0.5 OUTLIER -85.08 -75.59 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' TYR . . . . . 0.545 ' HA ' ' HG3' ' A' ' 22' ' ' LYS . 1.5 m-85 -149.72 -171.2 3.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.926 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 47.1 m-20 -73.95 148.1 42.47 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -116.25 -170.22 1.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -135.94 109.73 8.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.593 1.183 . . . . 0.0 110.299 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.93 125.04 36.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.4 ptm180 -128.6 -3.68 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.281 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.92 -177.86 3.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.11 . . . . 0.0 110.391 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -121.21 49.74 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 110.301 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -138.08 -68.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.603 1.189 . . . . 0.0 109.245 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 31.5 p-10 -82.67 -170.34 2.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.447 HD23 ' HA ' ' A' ' 18' ' ' LEU . 6.3 mt -139.03 -175.66 4.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 91.5 p -103.66 146.95 27.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 110.02 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -113.41 159.87 19.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.8 m80 -111.41 152.84 26.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.527 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.545 ' HG3' ' HA ' ' A' ' 8' ' ' TYR . 0.0 OUTLIER -67.41 134.26 51.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.93 66.47 2.36 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.046 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -123.17 -165.29 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 30.6 mmtt -104.38 137.69 41.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -133.78 99.94 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.912 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 51.0 mt-30 -93.89 149.35 21.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 110.258 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.506 HG13 ' H ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -111.83 157.27 12.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.418 1.074 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.506 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.3 OUTLIER -168.87 -62.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -74.29 133.24 42.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.359 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.8 p -167.51 81.66 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.388 1.055 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.95 -70.43 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.973 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 14.7 mt-10 -120.23 -118.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -147.07 104.52 0.29 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.517 1.135 . . . . 0.0 111.055 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -163.41 -79.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.0 m0 -126.02 150.52 48.04 Favored 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.4 m-90 -121.69 141.21 51.38 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -82.06 127.46 33.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.226 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -119.89 82.57 1.91 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.26 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.11 129.92 39.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.363 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.7 t -91.66 141.15 29.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.4 pp -99.94 13.68 33.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 -81.65 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.419 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -80.42 -46.11 16.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.37 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.22 48.25 2.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 110.948 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' GLU . . . . . 0.42 ' HB2' HD12 ' A' ' 18' ' ' LEU . 6.5 pt-20 -99.39 131.96 45.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.4 t -97.64 146.68 25.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.477 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -173.58 163.45 34.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 58.3 m-85 -127.2 116.94 21.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 0.756 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -142.76 141.62 20.6 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -68.05 116.29 4.25 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.539 1.81 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -99.82 70.35 1.62 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 0.0 110.016 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -102.83 -4.74 24.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.639 ' HB3' HD13 ' A' ' 7' ' ' LEU . 7.4 m-85 -118.69 57.06 0.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -125.03 179.54 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.237 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.407 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -129.52 147.69 66.26 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.33 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.0 Cg_endo -87.97 88.47 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.573 1.828 . . . . 0.0 110.937 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 30.8 m -107.58 147.03 13.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 71.9 p -108.88 51.17 0.75 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.3 -179.897 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.7 mt -93.5 -174.67 3.56 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.579 1.174 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -134.73 -179.18 5.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.576 1.172 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 5.9 p -134.01 135.69 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -122.93 120.69 34.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 0.0 109.358 179.902 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.437 HD23 ' HD3' ' A' ' 22' ' ' LYS . 29.4 mt -123.21 33.67 5.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -150.71 107.47 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 111.047 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.443 ' HB3' ' O ' ' A' ' 20' ' ' PHE . 0.5 OUTLIER -98.5 171.63 8.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.961 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -146.21 152.53 39.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.982 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -89.67 123.88 34.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -105.31 124.22 49.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.38 0.64 27.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -94.78 -176.98 4.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -110.06 4.11 20.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.357 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.2 t0 -81.9 -60.36 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.81 162.87 13.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.49 -174.45 2.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 t -87.39 151.97 22.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.991 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.443 ' O ' ' HB3' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -143.68 143.85 31.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.961 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -105.89 145.46 31.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.6 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.437 ' HD3' HD23 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -71.32 169.41 15.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.22 48.21 3.12 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' HG2' ' OG1' ' A' ' 43' ' ' THR . 0.2 OUTLIER -155.31 158.74 39.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 0.753 . . . . 0.0 110.32 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.29 139.27 34.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.939 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -115.71 169.06 9.49 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -125.7 121.79 34.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 110.348 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -76.46 124.22 34.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.5 -64.71 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.215 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.3 t30 -83.01 143.11 30.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -163.11 52.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.407 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 2.1 m -79.72 -95.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLU . . . . . 0.426 ' HB3' ' H ' ' A' ' 34' ' ' GLY . 1.3 tt0 -90.94 -91.33 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.082 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' GLY . . . . . 0.426 ' H ' ' HB3' ' A' ' 33' ' ' GLU . . . 165.5 98.57 0.13 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.504 1.128 . . . . 0.0 110.983 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -174.55 -51.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 0.778 . . . . 0.0 109.347 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 1.8 m0 -128.64 131.47 48.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 108.078 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.496 ' HZ3' ' HA ' ' A' ' 53' ' ' ASN . 19.8 m0 -133.93 165.71 24.38 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -81.49 166.25 20.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.365 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -144.36 85.88 1.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 8.2 ttt180 -101.66 106.13 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.6 m -96.79 119.79 35.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.413 1.07 . . . . 0.0 109.996 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -92.24 6.49 46.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.514 ' OG1' ' HG2' ' A' ' 24' ' ' GLU . 2.0 p -93.47 -54.49 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 0.0 110.458 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.1 m -93.13 -65.22 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 110.416 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 120.69 54.65 0.24 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -141.54 145.82 35.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.334 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.4 t -112.92 177.62 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.437 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 159.4 174.04 28.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 110.958 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -116.78 118.5 32.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 111.009 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -151.32 140.73 13.92 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -65.14 103.09 0.48 Allowed 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.477 1.777 . . . . 0.0 111.016 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -96.56 42.95 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.001 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ASN . . . . . 0.496 ' HA ' ' HZ3' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -86.02 -1.11 57.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -96.35 23.08 7.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 111.048 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.6 m -81.3 166.78 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.96 157.64 71.16 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -82.65 111.76 2.06 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.508 1.794 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 1.7 t -89.51 140.89 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.292 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.418 HG21 HD13 ' A' ' 28' ' ' ILE . 4.1 m -108.17 44.0 1.16 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.407 1.067 . . . . 0.0 110.41 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 21.9 mt -92.36 139.55 30.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -140.09 133.62 30.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 110.986 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.8 t -98.81 165.47 2.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 109.345 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -89.7 158.41 17.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.41 HD23 ' N ' ' A' ' 8' ' ' TYR . 3.3 tt -121.02 -72.72 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' TYR . . . . . 0.41 ' N ' HD23 ' A' ' 7' ' ' LEU . 1.3 t80 -90.18 154.11 20.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.077 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -92.92 136.77 32.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.593 ' O ' ' HA ' ' A' ' 19' ' ' SER . 46.7 m-85 -120.77 108.24 13.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.048 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.7 mt-10 -77.4 134.55 38.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.226 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -164.6 165.43 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 ptt85 -151.3 24.42 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.383 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -84.3 164.73 18.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.482 1.114 . . . . 0.0 110.432 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 27.7 tt0 -76.25 -24.72 54.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -87.91 -75.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.23 168.0 18.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -141.0 -170.49 3.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.39 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.593 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 87.8 p -109.86 111.12 22.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.764 ' CD2' HD13 ' A' ' 50' ' ' ILE . 46.2 m-85 -100.93 131.22 46.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 47.6 m-70 -115.04 156.81 24.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.539 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -67.97 142.95 55.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 108.42 -14.22 36.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.449 1.093 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -97.7 160.08 14.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 0.753 . . . . 0.0 110.294 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.51 163.25 33.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 14.9 p90 -151.11 153.62 35.39 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.532 1.145 . . . . 0.0 111.082 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.9 143.33 31.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 -179.923 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.418 HD13 HG21 ' A' ' 2' ' ' THR . 7.2 pt -67.87 151.18 10.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -143.23 -79.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -68.58 157.46 36.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 66.6 m -162.4 75.03 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.2 p -97.57 20.79 11.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.96 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 59.3 91.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.636 1.21 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -167.75 -158.71 12.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -116.21 -3.07 12.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 109.273 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.595 ' HE3' ' HB3' ' A' ' 49' ' ' TYR . 11.0 m95 -108.86 88.73 2.8 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.471 ' CE3' ' HB2' ' A' ' 52' ' ' SER . 3.6 m0 -91.73 149.59 21.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 108.024 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -75.12 162.19 28.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.613 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -139.08 119.39 13.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.338 179.904 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.32 127.06 54.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.414 ' HB2' ' H ' ' A' ' 46' ' ' GLU . 0.3 OUTLIER -94.41 119.87 33.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.3 tp -82.98 -3.86 57.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 72.6 m -89.49 -81.12 0.29 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 60.5 m -90.48 -67.83 0.82 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 140.73 71.49 0.04 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' GLU . . . . . 0.414 ' H ' ' HB2' ' A' ' 41' ' ' SER . 65.1 mt-10 -122.76 119.73 31.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.555 0.797 . . . . 0.0 110.301 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.613 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -121.66 160.29 24.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.438 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.24 174.49 34.94 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' TYR . . . . . 0.595 ' HB3' ' HE3' ' A' ' 36' ' ' TRP . 17.8 m-85 -88.11 138.13 31.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 0.755 . . . . 0.0 110.944 -179.92 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.764 HD13 ' CD2' ' A' ' 20' ' ' PHE . 1.5 tp -165.97 125.27 1.17 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.437 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.3 Cg_endo -70.44 133.72 24.94 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.581 1.832 . . . . 0.0 111.015 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.471 ' HB2' ' CE3' ' A' ' 37' ' ' TRP . 1.2 m -86.75 28.92 0.83 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 110.032 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -94.29 3.61 54.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.348 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -138.55 50.62 1.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.5 m -127.87 -163.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -158.43 102.88 1.67 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.42 1.075 . . . . 0.0 109.374 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -77.02 -171.48 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.512 1.796 . . . . 0.0 111.037 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t -82.33 112.65 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.9 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.374 -0.232 . . . . 0.0 110.374 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.8 mp -78.15 138.62 38.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 12.5 m-85 -102.15 140.75 36.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 110.923 -179.921 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 81.1 t -100.93 139.04 23.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.513 ' CB ' ' HA ' ' A' ' 22' ' ' LYS . . . -75.65 140.46 42.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -98.3 -63.62 1.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -142.03 -169.41 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -92.24 171.0 9.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -143.8 147.87 34.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -104.82 95.66 6.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.314 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -100.39 121.17 41.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.5 mtt180 -115.52 50.08 1.03 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.342 179.922 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -138.43 -172.03 3.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.39 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.02 -45.08 6.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 29.1 m-20 -71.03 -53.35 15.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -70.59 142.47 51.71 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.49 HD22 ' O ' ' A' ' 47' ' ' THR . 0.4 OUTLIER -129.49 157.81 40.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 m -93.01 145.62 24.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.911 -179.911 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -143.0 170.45 15.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 1.9 t-160 -127.32 173.15 10.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.513 ' HA ' ' CB ' ' A' ' 6' ' ' ALA . 3.8 ptpt -85.82 173.74 9.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.96 -8.24 78.68 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.462 1.101 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -100.69 170.72 8.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.434 0.726 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -129.62 146.53 51.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 10.9 m-85 -118.55 130.25 55.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -95.21 150.29 20.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 14.2 pt -68.46 152.72 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -163.03 -45.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -88.95 153.45 21.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.0 m -155.47 65.23 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 110.078 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 18.2 m -91.42 -67.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.982 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -161.79 -62.11 0.05 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.446 1.091 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 163.72 83.86 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.499 1.124 . . . . 0.0 111.034 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -151.07 -100.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 4.7 m-90 -106.2 107.16 18.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.489 1.118 . . . . 0.0 108.014 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 32.4 m0 -104.65 161.61 13.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -77.22 158.11 30.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -123.65 94.54 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 121.05 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.58 136.68 53.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.973 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 7.9 tp -89.33 25.23 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -114.06 -79.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 80.4 p -80.69 -40.25 25.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 110.358 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 83.42 44.79 6.78 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.558 1.161 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 7.7 mm-40 -116.89 128.65 55.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 0.798 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.49 ' O ' HD22 ' A' ' 18' ' ' LEU . 2.2 p -91.3 170.44 9.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.409 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.52 139.03 2.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 48.3 m-85 -90.38 125.32 35.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.967 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -151.32 165.0 18.34 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.329 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.3 Cg_endo -93.3 94.44 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.529 1.804 . . . . 0.0 110.995 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . 0.419 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.7 OUTLIER -96.97 49.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.057 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -99.37 -9.1 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -91.81 -4.17 55.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.419 HG22 ' O ' ' A' ' 52' ' ' SER . 17.9 m -96.21 -171.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -161.21 155.36 19.12 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -79.92 -169.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 110.952 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . 0.467 ' CG2' ' HG2' ' A' ' 27' ' ' GLN . 31.1 m . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -132.2 88.15 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.2 m-85 -133.34 122.46 23.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 111.013 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -99.4 148.55 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -105.54 119.53 39.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -98.81 10.87 40.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -155.85 113.03 3.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.95 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -85.22 163.94 18.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -116.39 146.73 42.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -109.71 118.86 37.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.283 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.14 141.41 32.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.387 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -120.5 45.03 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -95.22 172.6 8.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.413 1.07 . . . . 0.0 110.455 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -96.9 18.12 15.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.587 1.18 . . . . 0.0 110.24 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.77 -68.84 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.75 138.81 33.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.475 ' HG ' ' H ' ' A' ' 19' ' ' SER . 10.0 tp -106.98 178.65 4.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.165 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.475 ' H ' ' HG ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -94.63 141.82 28.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -117.96 178.33 4.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -145.7 156.04 43.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.626 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ptmm? -67.65 168.13 11.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.59 1.181 . . . . 0.0 109.337 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.61 2.77 72.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -111.36 -171.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.339 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -128.57 171.05 12.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.481 ' CE1' HD11 ' A' ' 50' ' ' ILE . 26.3 m-85 -144.56 120.95 10.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.972 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.467 ' HG2' ' CG2' ' A' ' 2' ' ' THR . 31.3 mt-30 -98.28 139.02 34.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -85.84 157.49 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.0 tt -143.82 -75.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -78.73 158.22 28.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 25.6 t -152.49 67.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.987 179.899 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.1 t -82.29 -92.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.955 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -105.66 -81.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.431 1.082 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . 0.444 ' HA2' ' CZ2' ' A' ' 37' ' ' TRP . . . 159.59 84.39 0.05 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.55 1.156 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.449 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 8.4 t0 -147.31 -78.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . 0.449 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 3.4 m0 -117.88 117.51 29.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 108.01 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.444 ' CZ2' ' HA2' ' A' ' 34' ' ' GLY . 2.0 m-90 -104.11 170.69 7.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.037 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.35 -179.98 7.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.419 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -135.77 119.7 17.45 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.86 103.95 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 14.9 m -94.76 148.47 22.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.998 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.4 mt -98.77 -8.22 26.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.3 p -83.3 -92.82 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 110.351 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 6.7 p -81.72 -44.05 17.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 104.66 57.43 0.7 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.546 1.154 . . . . 0.0 110.934 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 66.6 mt-10 -102.87 116.7 33.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.288 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.419 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 1.5 p -97.08 179.08 5.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.344 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 154.23 176.27 26.37 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.953 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 8.9 m-85 -113.73 106.69 14.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 111.041 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.481 HD11 ' CE1' ' A' ' 26' ' ' PHE . 1.1 pp -141.83 146.9 42.91 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -67.41 151.92 79.6 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.509 1.794 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 63.2 m -131.96 46.35 2.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.997 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -100.42 38.91 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -155.4 36.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.939 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.2 m -114.47 174.88 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -168.85 138.77 1.87 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -77.05 129.28 10.43 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 110.974 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 5.8 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.968 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 16.9 p . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -146.67 135.96 22.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.259 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.474 ' HE2' HG21 ' A' ' 55' ' ' VAL . 3.3 m-85 -99.19 161.38 13.65 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.5 t -120.48 162.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -116.21 161.54 18.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -134.58 -60.71 0.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 11.9 m-85 -115.11 163.65 15.32 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.518 1.136 . . . . 0.0 111.05 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 42.8 p30 -106.7 149.62 27.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 0.0 109.234 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -110.83 106.18 15.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.8 mt-10 -80.59 121.2 25.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.406 ' H ' ' HB2' ' A' ' 19' ' ' SER . . . -147.76 -169.92 3.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.22 68.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -136.64 164.84 27.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.335 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.69 -35.09 34.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -74.71 -59.85 2.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -99.64 126.23 45.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.11 176.26 5.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.406 ' HB2' ' H ' ' A' ' 12' ' ' ALA . 23.4 t -118.73 139.5 51.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -129.78 -164.04 1.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 9.7 t-80 -134.45 162.44 32.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.579 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -76.01 131.92 39.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 112.16 70.93 0.58 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.924 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -163.4 157.45 19.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 110.334 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.84 143.19 26.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.432 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 20.7 m-85 -132.15 124.66 29.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.138 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.16 155.58 17.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 0.0 110.271 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.438 ' H ' HG13 ' A' ' 28' ' ' ILE . 1.5 pp -79.46 160.7 4.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.419 ' HB3' ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -155.98 -93.63 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.419 ' H ' ' HB3' ' A' ' 29' ' ' LEU . 2.0 m-20 -86.08 135.71 33.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -136.56 44.02 2.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.016 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.89 68.15 0.56 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . 0.486 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 2.6 mt-10 -140.19 -77.23 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 178.62 -113.27 0.4 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.462 1.101 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -94.73 -51.78 4.57 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.439 0.729 . . . . 0.0 109.287 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 23.0 m0 -78.03 105.93 9.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 108.053 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.486 ' HE1' ' H ' ' A' ' 33' ' ' GLU . 3.8 m0 -107.44 179.9 4.11 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.06 152.09 26.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.451 ' HB3' HG21 ' A' ' 50' ' ' ILE . . . -152.61 152.18 31.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . 0.522 ' HG2' ' H ' ' A' ' 41' ' ' SER . 5.6 ttm180 -110.88 -163.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 110.265 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.522 ' H ' ' HG2' ' A' ' 40' ' ' ARG . 2.6 m -150.75 148.84 29.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.033 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -97.54 10.02 40.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.1 m -106.6 -60.43 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.7 p -93.06 -60.83 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.27 43.33 1.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -124.5 136.28 53.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 0.0 110.352 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.2 m -104.9 135.18 46.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 110.378 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -153.9 167.04 32.12 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 0.0 111.019 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -59.8 134.22 56.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 111.04 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.451 HG21 ' HB3' ' A' ' 39' ' ' ALA . 4.1 tp -159.72 145.0 11.47 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.0 Cg_endo -92.4 147.69 2.88 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.498 1.788 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 77.3 p -121.01 34.67 5.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.062 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -96.7 -14.23 22.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 46.7 m-85 -125.27 32.96 5.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.474 HG21 ' HE2' ' A' ' 4' ' ' PHE . 13.8 m -96.73 176.54 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.37 83.15 15.61 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.15 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.33 81.22 2.79 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.512 1.796 . . . . 0.0 111.017 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.7 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.929 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 53.8 m . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.2 mt -94.7 137.89 33.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.372 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -98.37 136.74 38.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.987 HG23 ' HB3' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -122.87 141.85 41.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 179.941 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -130.2 100.82 5.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.39 -9.92 59.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.322 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 56.1 m-85 -123.84 134.72 53.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 111.053 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 p-10 -92.41 173.74 7.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -155.75 85.02 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.415 ' HG3' ' HB3' ' A' ' 19' ' ' SER . 0.8 OUTLIER -65.79 145.19 56.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.87 -154.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -175.07 59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.28 -167.99 1.94 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.439 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.41 -36.27 15.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -93.62 -72.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 99.07 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.21 -158.19 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.415 ' HB3' ' HG3' ' A' ' 11' ' ' GLU . 0.8 OUTLIER -113.24 126.54 55.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.982 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -118.34 -177.48 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -151.77 157.44 41.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.579 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 162.59 23.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.095 . . . . 0.0 109.253 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.07 52.83 16.73 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.453 1.096 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.48 -162.71 1.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.613 0.831 . . . . 0.0 110.349 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 41' ' ' SER . 12.7 tttt -137.92 133.52 33.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.496 ' HA ' ' O ' ' A' ' 40' ' ' ARG . 68.7 m-85 -132.04 123.53 27.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -98.02 146.53 25.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -60.78 158.45 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.612 HD12 ' OE1' ' A' ' 38' ' ' GLU . 0.2 OUTLIER -158.07 -69.0 0.09 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -108.35 137.82 45.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.57 63.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.5 p -94.06 15.31 17.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 65.51 69.55 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -119.47 -110.45 2.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.929 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -129.74 -73.36 0.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 0.722 . . . . 0.0 109.298 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 7.2 m-90 -89.39 151.13 22.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 108.052 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 11.4 m0 -114.64 178.26 4.35 Favored 'General case' 0 C--N 1.324 -0.536 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.612 ' OE1' HD12 ' A' ' 29' ' ' LEU . 20.8 mt-10 -98.17 150.15 21.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.61 ' HB2' HG21 ' A' ' 50' ' ' ILE . . . -125.87 96.17 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . 0.496 ' O ' ' HA ' ' A' ' 26' ' ' PHE . 0.1 OUTLIER -94.47 113.01 24.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.406 ' HA ' ' O ' ' A' ' 25' ' ' LYS . 1.8 m -86.52 146.5 26.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.17 -6.6 37.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -94.94 -71.14 0.68 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.439 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.2 m -69.72 -38.9 77.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.09 19.64 69.3 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.566 1.166 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . 0.546 ' HG3' ' H ' ' A' ' 47' ' ' THR . 0.9 OUTLIER -98.32 156.72 16.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 0.782 . . . . 0.0 110.249 -179.949 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.546 ' H ' ' HG3' ' A' ' 46' ' ' GLU . 34.4 p -118.61 173.55 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.392 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.02 -159.49 32.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.446 1.091 . . . . 0.0 110.954 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -103.09 154.51 19.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.396 0.704 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.717 HG13 ' HD2' ' A' ' 51' ' ' PRO . 1.9 tt -150.12 140.61 14.15 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.56 1.162 . . . . 0.0 109.238 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.717 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.6 Cg_endo -83.49 137.41 8.01 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.456 1.766 . . . . 0.0 111.036 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.76 21.42 8.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 110.036 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -98.34 -12.21 21.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -137.68 46.33 2.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 111.045 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.61 HG23 ' HD3' ' A' ' 57' ' ' PRO . 34.8 m -118.66 -173.63 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.987 ' HB3' HG23 ' A' ' 5' ' ' VAL . . . -139.8 89.07 11.72 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . 0.61 ' HD3' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -93.83 85.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.496 1.788 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 25.0 m . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.0 mp -81.94 110.27 17.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 13.2 m-85 -69.7 136.6 51.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 44.7 t -96.1 115.05 34.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.06 134.74 33.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.478 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 0.2 OUTLIER -110.78 -53.63 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.572 1.17 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -124.15 165.8 16.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.56 -172.8 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -142.29 170.69 15.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -117.79 123.67 46.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.374 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.11 161.64 41.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 20.2 ttt85 -155.44 46.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.8 172.96 6.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.344 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.08 -44.74 19.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -71.62 -52.79 16.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -83.12 159.78 22.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.58 154.36 35.24 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.1 m -70.94 157.82 37.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.97 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . 0.4 ' HE2' HG12 ' A' ' 50' ' ' ILE . 8.3 m-85 -140.51 173.87 11.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -136.14 153.76 51.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.631 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.478 ' HD3' ' O ' ' A' ' 7' ' ' LEU . 0.9 OUTLIER -78.28 153.7 31.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 106.66 -24.04 26.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.46 1.1 . . . . 0.0 111.038 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 47.7 mt-10 -81.89 155.72 25.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.578 0.811 . . . . 0.0 110.278 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.75 134.6 46.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 26.0 m-85 -119.0 121.93 41.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -92.21 -168.93 2.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 33.4 pt -114.06 157.32 14.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 10.1 tp -154.42 -73.54 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -93.15 153.19 18.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.56 86.95 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -92.05 -108.42 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -83.83 -78.01 0.24 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.567 1.167 . . . . 0.0 110.336 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 166.8 81.07 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.46 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 0.4 OUTLIER -145.59 -89.7 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 0.761 . . . . 0.0 109.363 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . 0.46 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 12.3 m0 -101.1 104.75 15.87 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 13.9 m0 -93.71 152.63 18.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 108.026 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -77.24 146.45 36.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.254 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -134.14 88.96 2.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . 0.417 ' HA ' HG22 ' A' ' 47' ' ' THR . 28.7 ttt180 -86.97 143.41 27.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.353 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 2.6 p -115.64 135.71 53.78 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 1.139 . . . . 0.0 110.018 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.469 HD12 ' HA ' ' A' ' 42' ' ' LEU . 12.0 tp -83.87 19.55 1.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -115.87 -67.75 0.97 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.441 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -91.3 -35.42 14.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.398 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.74 1.9 79.58 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.458 1.099 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -75.24 131.97 40.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 0.723 . . . . 0.0 110.285 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.417 HG22 ' HA ' ' A' ' 40' ' ' ARG . 72.9 p -114.51 -165.35 1.0 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.15 173.27 34.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -106.39 92.36 4.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.4 HG12 ' HE2' ' A' ' 20' ' ' PHE . 1.1 pp -136.16 165.26 37.0 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -96.15 140.14 0.8 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.483 1.78 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.09 58.78 0.77 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.008 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -104.14 -5.95 21.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -98.65 0.12 44.1 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 19.6 m -105.18 -175.45 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -162.71 135.96 4.5 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.265 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -83.15 170.79 11.91 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.515 1.797 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.3 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.948 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -126.06 132.95 51.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -116.34 -158.35 0.68 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.4 p -155.48 141.55 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.06 165.92 11.84 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.05 45.86 1.76 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.242 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -147.4 128.72 14.82 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.553 1.158 . . . . 0.0 111.0 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -91.34 140.0 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -116.87 -167.56 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 111.073 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -164.26 134.07 3.98 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.547 1.154 . . . . 0.0 110.281 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.37 162.77 38.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.07 45.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 50.2 p -92.43 174.14 7.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.587 1.179 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -102.58 11.23 38.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.266 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -128.21 -74.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -79.59 167.53 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.487 ' HB3' ' H ' ' A' ' 19' ' ' SER . 2.7 mp -138.3 -147.29 0.23 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.082 . . . . 0.0 109.234 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.487 ' H ' ' HB3' ' A' ' 18' ' ' LEU . 38.8 t -109.34 176.11 5.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.95 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -142.52 148.29 37.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 -179.926 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -108.21 145.55 34.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.622 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.423 ' HG3' ' H ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -76.2 157.29 32.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.367 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 103.55 -0.75 46.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -97.35 -162.15 0.93 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 0.754 . . . . 0.0 110.289 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -110.45 177.31 4.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.554 1.159 . . . . 0.0 109.245 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -157.89 107.69 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.558 ' HB2' ' HG3' ' A' ' 40' ' ' ARG . 4.4 mm-40 -84.81 151.29 24.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 1.073 . . . . 0.0 110.338 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 19.9 tt -105.61 135.21 44.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -151.48 -63.39 0.18 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -88.11 128.68 35.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 40.4 m -160.37 85.09 0.72 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.056 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.3 m -109.47 -90.42 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . 0.409 ' HB2' ' H ' ' A' ' 34' ' ' GLY . 0.1 OUTLIER -89.62 -85.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . 0.409 ' H ' ' HB2' ' A' ' 33' ' ' GLU . . . 164.62 71.2 0.03 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.123 . . . . 0.0 110.954 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -130.87 -74.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.14 131.46 56.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -117.05 153.51 32.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 108.055 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -82.09 162.95 22.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 92.51 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . 0.558 ' HG3' ' HB2' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -84.08 96.02 8.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 18.1 t -77.09 124.68 28.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 3.1 mt -88.37 -10.56 48.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -85.25 -73.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 110.432 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.1 p -68.27 -50.88 50.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.324 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 96.55 45.63 2.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -149.26 137.63 20.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 110.263 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 53.6 p -98.85 -164.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.455 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.45 -175.08 41.26 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.112 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 86.7 m-85 -115.54 110.2 18.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 0.786 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -147.65 141.46 15.72 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -87.24 138.76 4.89 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.468 1.773 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.1 m -156.92 101.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -106.29 2.66 26.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -102.87 52.76 0.78 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 11.1 m -98.02 130.57 46.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -113.92 113.7 46.88 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.58 103.86 1.73 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.542 1.812 . . . . 0.0 111.002 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 18.8 m . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.989 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -145.33 122.8 11.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.243 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.435 ' HD2' ' HB ' ' A' ' 55' ' ' VAL . 48.8 m-85 -117.82 136.64 53.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 p -117.39 145.62 22.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.575 ' HB3' ' HA ' ' A' ' 22' ' ' LYS . . . -70.32 155.6 40.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp -109.98 -73.38 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -110.54 -168.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.412 1.07 . . . . 0.0 111.048 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.429 ' HB3' ' HB3' ' A' ' 21' ' ' HIS . 0.7 OUTLIER -114.75 126.41 54.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -117.1 148.0 41.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -121.15 146.96 46.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 110.395 179.883 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.8 136.8 29.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 109.275 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -95.51 5.03 52.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.25 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -73.54 141.22 46.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.388 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -78.4 -11.15 59.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -76.59 -60.37 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.416 ' HB3' ' H ' ' A' ' 49' ' ' TYR . 19.2 p-10 -102.16 175.97 5.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.4 mt -130.4 -173.77 3.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.225 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 m -86.12 149.9 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.581 1.176 . . . . 0.0 110.008 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -151.1 138.35 19.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.429 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -112.84 -171.43 1.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.579 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.575 ' HA ' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -85.76 173.27 10.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 105.67 -27.87 16.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.534 1.146 . . . . 0.0 110.959 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 21.2 mm-40 -102.15 161.78 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 0.799 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.74 163.26 17.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.518 ' HB3' ' HB1' ' A' ' 39' ' ' ALA . 67.0 m-85 -141.01 131.62 25.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.415 1.072 . . . . 0.0 111.016 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -87.55 163.66 16.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 110.26 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 6.3 tt -86.72 143.15 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.623 HD23 HD22 ' A' ' 30' ' ' ASN . 0.3 OUTLIER -123.33 -86.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.623 HD22 HD23 ' A' ' 29' ' ' LEU . 3.0 m-80 -84.47 160.31 20.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.41 77.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.023 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.642 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 15.0 t -82.59 -69.12 0.65 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -147.85 -77.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 175.95 80.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.485 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 2.2 t70 -149.9 -102.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.77 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . 0.485 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 21.6 m0 -107.94 111.59 23.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 108.045 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.642 ' HE1' ' H ' ' A' ' 32' ' ' SER . 12.4 m0 -112.64 177.48 4.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.571 1.169 . . . . 0.0 108.018 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -98.05 152.57 19.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.242 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.518 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -148.58 130.3 15.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.49 130.44 55.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.594 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 21.1 t -85.31 139.48 31.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.9 mt -94.48 9.91 36.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 98.3 m -114.21 -62.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -97.74 -60.26 1.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.594 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 101.42 48.91 1.36 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.11 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -104.45 88.68 3.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 0.0 110.354 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.444 HG22 ' H ' ' A' ' 47' ' ' THR . 0.0 OUTLIER -70.45 137.56 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.407 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.73 -168.05 22.08 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . 0.469 ' HD2' ' HB3' ' A' ' 36' ' ' TRP . 2.4 m-85 -109.14 115.29 29.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 0.794 . . . . 0.0 111.021 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.424 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.1 pt -141.36 151.05 60.13 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -80.57 166.78 19.53 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.536 1.809 . . . . 0.0 111.044 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.4 t -126.24 54.03 1.58 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.014 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -110.68 0.93 17.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -125.13 42.89 3.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.435 ' HB ' ' HD2' ' A' ' 4' ' ' PHE . 17.5 m -121.1 125.97 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.433 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -109.4 149.97 40.51 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.369 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . 0.433 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -95.65 135.45 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.536 1.808 . . . . 0.0 110.991 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -179.956 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.373 -0.232 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.598 HD21 ' HE2' ' A' ' 25' ' ' LYS . 1.5 tt -75.74 109.07 9.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.473 ' HE1' ' HB ' ' A' ' 28' ' ' ILE . 76.5 m-85 -82.09 108.75 15.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.537 HG21 HG11 ' A' ' 58' ' ' VAL . 5.3 t -91.86 129.26 42.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -68.9 141.54 55.0 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.534 1.146 . . . . 0.0 109.227 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.4 tp -89.45 -74.47 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 -135.7 -164.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -81.68 138.59 35.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -91.38 179.98 5.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.012 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.54 94.53 1.59 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.106 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -159.2 119.82 3.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -103.1 44.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.341 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.597 ' HB ' ' HB2' ' A' ' 17' ' ' ASP . 23.4 m -91.32 157.18 17.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 21.7 tt0 -83.71 -37.39 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -78.71 -28.59 45.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.597 ' HB2' ' HB ' ' A' ' 14' ' ' THR . 0.7 OUTLIER -107.88 175.37 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -155.9 154.67 31.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.41 1.069 . . . . 0.0 109.214 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -108.83 144.77 36.26 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.108 . . . . 0.0 109.912 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -126.09 -174.36 3.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.9 m-70 -120.0 174.52 6.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 pttt -72.94 152.32 41.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.13 29.09 15.78 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.428 1.08 . . . . 0.0 111.063 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -111.2 150.19 29.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.598 ' HE2' HD21 ' A' ' 3' ' ' LEU . 11.6 mtpt -133.34 127.21 33.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -126.85 163.26 23.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -109.67 -174.94 2.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.302 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.567 HG13 ' N ' ' A' ' 29' ' ' LEU . 1.4 tp -106.31 153.96 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.567 ' N ' HG13 ' A' ' 28' ' ' ILE . 0.5 OUTLIER -149.16 -91.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.363 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -94.07 134.28 36.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -151.79 84.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 110.036 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.444 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -89.26 -95.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.933 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . 0.444 ' H ' ' HB2' ' A' ' 32' ' ' SER . 1.0 OUTLIER -162.87 69.12 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.258 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -148.59 177.78 26.61 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.424 1.078 . . . . 0.0 110.954 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -89.08 -33.51 17.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 0.727 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 24.7 m95 -90.58 102.93 15.67 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.45 ' O ' ' HA ' ' A' ' 49' ' ' TYR . 3.6 m0 -106.8 168.88 8.88 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -93.65 143.62 26.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -133.72 131.78 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . 0.455 ' HB2' HD12 ' A' ' 29' ' ' LEU . 12.7 ttm180 -114.48 132.68 56.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 110.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.462 ' O ' ' HA2' ' A' ' 45' ' ' GLY . 70.8 m -95.79 132.36 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.614 1.196 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.0 -8.74 57.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -90.93 -79.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 110.418 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.6 p -82.43 -44.66 15.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 110.491 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.462 ' HA2' ' O ' ' A' ' 41' ' ' SER . . . 100.89 17.57 22.73 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.437 1.085 . . . . 0.0 110.951 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -74.19 129.45 37.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 42.3 m -92.69 155.81 17.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.58 1.175 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -174.52 153.96 17.63 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . 0.45 ' HA ' ' O ' ' A' ' 37' ' ' TRP . 24.6 m-85 -103.67 106.06 16.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -117.21 163.57 22.73 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -84.23 167.15 12.36 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.519 1.8 . . . . 0.0 111.002 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 5.3 t -111.54 43.82 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -112.17 3.23 17.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -138.15 47.92 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.963 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -124.22 148.82 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.479 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -123.18 146.84 50.24 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.188 . . . . 0.0 109.328 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . 0.479 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.2 Cg_endo -103.06 106.24 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.505 1.792 . . . . 0.0 110.989 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . 0.537 HG11 HG21 ' A' ' 5' ' ' VAL . 27.4 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.431 ' H ' ' HG ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -117.39 165.57 13.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -151.34 141.41 22.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 110.97 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.6 m -122.87 129.49 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -94.12 141.21 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.287 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -123.58 31.86 5.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -152.27 118.27 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 111.064 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.444 ' OD1' ' HG2' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.41 167.93 10.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.592 1.183 . . . . 0.0 109.257 -179.924 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -163.43 108.05 1.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 110.991 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -78.35 114.56 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -109.75 140.6 43.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -124.87 43.46 3.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.296 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.607 HG22 ' H ' ' A' ' 15' ' ' GLU . 2.2 m -112.97 -162.91 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.388 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . 0.607 ' H ' HG22 ' A' ' 14' ' ' THR . 0.0 OUTLIER -124.09 28.82 6.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 110.342 179.931 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.23 -65.43 1.15 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.88 -167.34 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.5 tp -140.06 -142.76 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.337 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 15.7 p -137.54 147.44 45.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.982 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 17.5 t80 -129.05 141.49 51.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.983 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.0 m170 -106.1 139.59 40.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.56 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HG2' ' OD1' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -74.83 -176.67 2.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.248 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 76.18 2.29 72.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.521 1.138 . . . . 0.0 111.076 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.43 ' HB3' ' H ' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -105.66 -155.15 0.53 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 0.775 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.456 ' HD2' ' HB2' ' A' ' 42' ' ' LEU . 9.8 ptpt -132.65 168.87 17.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -138.84 112.84 8.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.985 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.422 ' OE1' HD13 ' A' ' 42' ' ' LEU . 6.9 mt-30 -99.02 137.97 36.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.498 HG23 ' NE1' ' A' ' 37' ' ' TRP . 18.4 mt -80.1 131.94 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -116.6 -71.1 0.76 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.357 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -92.78 154.76 18.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.6 t -159.4 109.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 68.1 m -117.85 -72.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.953 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.88 -79.93 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.07 92.2 0.08 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -163.91 -81.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 0.8 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.3 m95 -95.7 123.69 39.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 108.036 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.498 ' NE1' HG23 ' A' ' 28' ' ' ILE . 2.1 t-105 -115.76 148.48 39.77 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.589 ' HG3' ' H ' ' A' ' 39' ' ' ALA . 0.7 OUTLIER -80.84 168.87 18.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 110.35 179.939 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.589 ' H ' ' HG3' ' A' ' 38' ' ' GLU . . . -135.1 112.17 10.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.238 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 16.2 ttt85 -133.52 95.22 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -86.86 158.52 19.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.456 ' HB2' ' HD2' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -107.09 -9.84 16.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.5 m -75.08 -62.37 1.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.24 -69.35 0.86 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.374 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.66 64.93 0.11 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -112.74 153.69 27.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 0.743 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.5 t -148.96 149.31 30.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.418 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -176.39 -176.96 45.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.967 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.94 112.48 25.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -152.39 159.79 32.2 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.241 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HG2' ' CE2' ' A' ' 54' ' ' TYR . 17.9 Cg_endo -80.5 136.1 10.87 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.5 1.789 . . . . 0.0 110.939 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 1.2 t -95.82 42.49 1.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.962 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -100.24 -11.54 20.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.456 ' CE2' ' HG2' ' A' ' 51' ' ' PRO . 14.1 m-85 -90.61 27.58 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 111.021 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 29.7 m -117.41 154.95 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.78 156.67 72.73 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.249 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -76.15 161.93 34.77 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.509 1.794 . . . . 0.0 110.955 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 44.8 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 25.5 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.5 tp -145.05 113.63 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.469 ' HD2' HG11 ' A' ' 55' ' ' VAL . 8.5 m-85 -100.12 115.64 30.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 11.0 m -95.73 136.92 25.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.84 143.99 25.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.517 HD23 ' CE2' ' A' ' 8' ' ' TYR . 5.5 tp -120.64 -75.35 0.59 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . 0.517 ' CE2' HD23 ' A' ' 7' ' ' LEU . 87.5 m-85 -101.16 140.55 35.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 111.029 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -109.23 -174.86 2.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.601 1.188 . . . . 0.0 109.232 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -157.08 143.55 18.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.46 ' HG2' ' HB3' ' A' ' 19' ' ' SER . 38.7 mt-10 -107.62 133.45 52.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 110.351 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -141.87 173.36 11.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 43.4 mtt-85 -121.78 55.32 1.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.14 169.73 15.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -93.53 -11.69 31.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -109.39 24.65 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -170.8 104.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.81 -179.26 4.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.46 ' HB3' ' HG2' ' A' ' 11' ' ' GLU . 0.5 OUTLIER -87.79 116.81 26.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.984 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -92.59 168.55 11.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 31.5 m80 -137.62 139.91 40.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.579 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.17 141.81 57.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.03 17.08 28.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.102 . . . . 0.0 111.01 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -115.03 136.05 53.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.737 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.47 159.66 16.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.563 ' CE2' ' HB3' ' A' ' 39' ' ' ALA . 0.3 OUTLIER -134.75 144.39 47.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 25.4 mm-40 -103.98 137.59 41.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -62.51 139.85 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.658 ' HB2' ' HB2' ' A' ' 39' ' ' ALA . 0.1 OUTLIER -144.1 -81.92 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -89.64 145.05 25.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.18 100.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 110.094 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -82.88 -54.55 5.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -139.04 -77.99 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.095 . . . . 0.0 110.341 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.92 95.76 0.1 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.064 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -172.25 -60.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 0.796 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -117.32 150.04 39.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -123.1 136.85 54.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -122.96 122.15 37.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.09 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.658 ' HB2' ' HB2' ' A' ' 29' ' ' LEU . . . -167.71 -157.18 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.243 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 22.6 mmm-85 -125.32 -170.83 2.24 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.3 m -126.16 143.89 50.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.409 1.068 . . . . 0.0 110.031 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.65 -9.93 42.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.242 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -90.71 -40.19 12.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.407 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 8.7 p -129.04 -73.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.417 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.47 53.31 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 0.0 110.956 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -116.03 107.98 15.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 0.757 . . . . 0.0 110.322 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 4.0 t -86.05 140.24 30.44 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.29 -153.98 9.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -124.8 115.54 20.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 5.6 pt -126.52 150.57 71.03 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -83.86 139.39 8.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.577 1.83 . . . . 0.0 111.064 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 99.3 p -106.28 59.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.979 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -119.66 -17.28 8.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 50.0 m-85 -110.57 44.78 1.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.469 HG11 ' HD2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -117.78 167.43 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -148.54 92.11 4.56 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -72.26 131.76 18.33 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.778 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 33.9 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.921 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 110.427 -0.212 . . . . 0.0 110.427 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.465 HD22 ' HD3' ' A' ' 25' ' ' LYS . 4.1 mp -110.16 127.52 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.652 ' HB2' ' HB3' ' A' ' 26' ' ' PHE . 58.8 m-85 -83.38 -175.86 6.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 111.047 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.541 HG13 HG21 ' A' ' 58' ' ' VAL . 1.7 m -123.49 146.14 29.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.32 87.95 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.423 HD11 HG23 ' A' ' 5' ' ' VAL . 0.0 OUTLIER -105.43 24.62 11.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.108 . . . . 0.0 109.274 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -142.45 111.2 6.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.2 p-10 -99.9 148.23 24.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 109.255 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . 0.632 ' HD1' ' H ' ' A' ' 11' ' ' GLU . 0.2 OUTLIER -146.95 177.66 8.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.632 ' H ' ' HD1' ' A' ' 10' ' ' TYR . 42.9 mt-10 -128.7 156.52 43.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -150.62 147.04 26.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.33 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -122.19 31.43 6.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 110.238 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.684 HG22 ' H ' ' A' ' 16' ' ' ASP . 85.5 m -115.76 146.98 41.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 110.428 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -78.41 -19.0 54.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . 0.684 ' H ' HG22 ' A' ' 14' ' ' THR . 73.1 m-20 -79.03 -25.91 43.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -108.99 -163.9 0.9 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 7.0 tp -163.93 156.33 17.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.88 151.36 38.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.943 -179.903 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . 0.543 ' HB2' HD13 ' A' ' 50' ' ' ILE . 7.5 m-85 -136.19 152.94 51.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 111.006 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.4 167.23 21.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.569 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.464 ' H ' ' HG2' ' A' ' 22' ' ' LYS . 10.5 pttp -72.82 156.98 38.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.595 1.184 . . . . 0.0 109.234 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.34 65.91 1.16 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -169.31 164.76 10.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.465 ' HD3' HD22 ' A' ' 3' ' ' LEU . 11.0 mttt -94.55 -174.09 3.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.412 1.07 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.652 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.5 OUTLIER -147.79 115.98 6.54 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.074 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.27 125.78 50.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.295 -179.918 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.463 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -79.64 141.79 14.85 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.449 1.093 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 8.7 tp -157.74 -55.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.244 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.746 ' HB3' ' H ' ' A' ' 38' ' ' GLU . 49.6 t-20 -93.53 106.95 18.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.8 p -131.75 49.02 2.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.975 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 51.9 p -139.23 42.48 2.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.632 1.208 . . . . 0.0 109.992 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -137.56 -75.98 0.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.263 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 159.31 -84.35 0.13 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.038 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -97.03 -53.85 3.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.2 m-90 -75.36 121.44 22.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.026 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -145.05 177.81 8.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 108.034 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.746 ' H ' ' HB3' ' A' ' 30' ' ' ASN . 9.4 mt-10 -87.2 154.97 20.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.293 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 114.77 5.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.91 121.39 34.21 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.1 t -88.37 116.27 26.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.038 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 tp -87.26 31.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.3 m -137.03 -63.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.366 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 45.7 m -69.85 -48.19 59.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 99.15 13.06 40.48 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.544 1.152 . . . . 0.0 111.057 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.94 148.27 41.53 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 69.2 p -110.71 174.93 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.419 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 162.68 -168.95 37.77 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 16.5 m-85 -108.08 134.25 51.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.479 0.753 . . . . 0.0 110.99 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.543 HD13 ' HB2' ' A' ' 20' ' ' PHE . 3.8 tp -139.65 101.26 7.31 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.36 89.97 0.8 Allowed 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.555 1.819 . . . . 0.0 111.038 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.2 t -144.4 100.58 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.974 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 21.1 m-80 -94.14 12.12 27.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.351 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -94.64 29.62 2.25 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.58 1.175 . . . . 0.0 110.982 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -86.67 135.92 24.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.414 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -117.94 155.35 51.18 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . 0.414 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -83.74 114.82 2.06 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.555 1.818 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . 0.541 HG21 HG13 ' A' ' 5' ' ' VAL . 2.4 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.467 -0.197 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -110.83 151.84 27.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.633 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 3.8 m-85 -106.35 139.72 40.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.1 m -114.25 166.7 7.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -151.26 129.43 11.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.448 HD23 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -87.8 -36.42 17.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.254 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -132.58 158.07 43.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -95.41 172.54 8.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -133.74 114.51 13.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -82.15 88.73 6.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.276 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -106.21 144.39 32.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -136.96 36.77 2.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.81 HG22 ' H ' ' A' ' 15' ' ' GLU . 7.2 m -83.35 -158.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.381 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . 0.81 ' H ' HG22 ' A' ' 14' ' ' THR . 8.8 mt-10 -117.03 25.48 10.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -150.32 -51.31 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.52 167.21 19.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.12 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.6 mt -139.1 -178.29 5.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 109.323 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 45.4 m -114.18 130.68 56.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' HE1' ' A' ' 26' ' ' PHE . 51.1 m-85 -113.58 -159.0 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.401 ' H ' ' HB3' ' A' ' 20' ' ' PHE . 0.2 OUTLIER -138.69 141.02 38.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.608 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.99 134.98 50.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 88.97 66.24 1.27 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.48 1.113 . . . . 0.0 110.935 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -144.09 -177.48 5.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.318 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.39 113.89 16.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.359 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.633 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 33.0 m-85 -106.52 157.34 17.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.3 tp60 -105.99 167.72 9.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 3.3 tp -103.18 140.24 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.082 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.2 tt -136.17 -73.65 0.44 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 36.7 t-20 -85.95 148.19 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 41.2 t -152.57 55.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 110.056 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.1 m -80.71 -107.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.924 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -172.93 69.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . 0.446 ' H ' ' HE1' ' A' ' 37' ' ' TRP . . . -125.06 -142.0 5.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.468 1.105 . . . . 0.0 111.052 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.93 -46.27 2.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.576 0.81 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . 0.585 ' HB2' ' HD2' ' A' ' 49' ' ' TYR . 0.9 OUTLIER -109.73 128.65 55.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 108.025 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.446 ' HE1' ' H ' ' A' ' 34' ' ' GLY . 35.5 m0 -109.92 172.33 6.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 108.008 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -90.99 155.43 18.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.546 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -149.45 126.41 11.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -98.17 105.5 17.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.83 137.31 41.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 110.008 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -97.19 14.14 26.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 78.6 m -103.1 -55.02 2.49 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.582 1.176 . . . . 0.0 110.413 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 54.4 m -96.56 -40.25 9.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.389 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.88 49.92 2.03 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.54 172.72 12.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.746 . . . . 0.0 110.3 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.521 HG23 ' H ' ' A' ' 39' ' ' ALA . 52.0 m -131.87 148.55 52.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -155.17 148.96 20.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.447 1.092 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . 0.585 ' HD2' ' HB2' ' A' ' 36' ' ' TRP . 4.7 m-85 -74.81 119.43 18.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 111.041 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.3 pt -129.39 142.22 44.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -75.66 144.37 28.08 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.465 1.771 . . . . 0.0 110.977 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . 0.514 ' HA ' ' CG2' ' A' ' 55' ' ' VAL . 3.7 t -95.21 48.0 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.022 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -109.55 -5.52 15.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -128.35 25.62 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.514 ' CG2' ' HA ' ' A' ' 52' ' ' SER . 2.1 t -98.42 160.17 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -157.52 91.28 2.33 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -62.85 130.09 28.24 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.529 1.805 . . . . 0.0 111.024 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 10.9 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.969 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -87.26 128.18 35.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -109.98 143.69 39.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.049 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 6.5 p -97.92 143.34 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.565 1.165 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.422 ' HB3' ' H ' ' A' ' 23' ' ' GLY . . . -86.68 133.03 33.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.095 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.32 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -131.54 154.4 48.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -78.0 152.42 33.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.33 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . 0.506 ' O ' ' HA ' ' A' ' 19' ' ' SER . 12.6 m-85 -102.84 122.38 44.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 111.038 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.11 123.58 34.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.83 134.4 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.619 ' HA ' ' HE ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -122.5 55.1 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -133.41 170.36 15.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -88.64 5.62 42.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -97.16 -64.2 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.88 156.83 18.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.275 -179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.9 mp -125.0 165.27 18.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.506 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 0.3 OUTLIER -79.09 144.09 34.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.003 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -115.55 -175.12 2.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.32 130.84 37.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.511 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.31 153.24 31.91 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.905 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.422 ' H ' ' HB3' ' A' ' 6' ' ' ALA . . . 122.1 -41.63 1.81 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.488 1.118 . . . . 0.0 110.958 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -79.6 -179.68 7.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 110.245 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.84 -175.52 2.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -142.89 138.5 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -80.21 164.97 22.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.234 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 tt -117.23 107.45 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.36 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.1 mp -126.45 -86.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.577 ' HB2' ' HB2' ' A' ' 38' ' ' GLU . 4.0 t-20 -55.78 132.9 50.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.161 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.4 94.22 1.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.997 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.476 ' HB3' ' H ' ' A' ' 33' ' ' GLU . 0.1 OUTLIER -123.36 -91.22 0.55 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 109.992 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . 0.476 ' H ' ' HB3' ' A' ' 32' ' ' SER . 0.1 OUTLIER -118.76 -63.5 1.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 152.86 92.82 0.09 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -163.55 -71.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.339 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 27.9 m0 -120.15 106.27 11.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.137 . . . . 0.0 107.959 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -105.2 167.42 9.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.164 . . . . 0.0 108.005 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.577 ' HB2' ' HB2' ' A' ' 30' ' ' ASN . 3.0 tt0 -92.14 127.25 37.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.404 1.065 . . . . 0.0 110.288 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -95.16 115.5 27.51 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.441 1.088 . . . . 0.0 109.271 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -137.18 106.21 5.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 110.253 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.5 p -92.39 151.07 20.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.948 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -105.61 27.47 8.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 28.9 m -125.55 -51.39 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -105.44 -73.34 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 110.431 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.52 63.31 0.2 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -116.29 163.35 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 0.795 . . . . 0.0 110.317 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 10.7 t -146.88 154.16 40.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.16 . . . . 0.0 110.447 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.47 -161.8 20.53 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . 0.508 ' O ' HG23 ' A' ' 50' ' ' ILE . 48.8 m-85 -135.59 95.99 3.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 0.729 . . . . 0.0 111.015 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.508 HG23 ' O ' ' A' ' 49' ' ' TYR . 1.4 pt -157.41 150.51 18.56 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -61.65 146.76 96.55 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 16.5 t -130.2 41.43 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.009 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 31.3 t30 -101.44 28.69 5.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -114.24 22.64 13.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 111.065 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 33.9 m -87.64 -168.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -147.97 155.73 44.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -78.24 120.06 4.81 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.226 -179.974 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 81.6 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 30.6 mt -111.14 142.08 43.8 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.548 1.155 . . . . 0.0 109.372 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -124.03 172.27 9.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 p -148.52 118.96 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.138 . . . . 0.0 109.242 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.6 ' HA ' HG12 ' A' ' 55' ' ' VAL . . . -81.07 129.59 34.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 70.6 mt -96.68 -12.04 24.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -145.13 135.74 24.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.964 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.49 ' CB ' ' HA ' ' A' ' 21' ' ' HIS . 21.7 p-10 -92.35 154.62 18.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -141.34 127.64 19.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.8 mp0 -91.5 158.53 16.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -128.8 -162.13 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.29 48.97 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -128.49 169.79 13.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.371 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -86.04 -38.89 17.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.23 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -71.06 -68.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.088 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.416 ' HB3' ' H ' ' A' ' 49' ' ' TYR . 4.7 p-10 -84.33 143.65 29.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.3 -159.98 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -94.11 156.04 16.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . 0.47 ' O ' ' HB2' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -134.52 137.35 43.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.49 ' HA ' ' CB ' ' A' ' 9' ' ' ASP . 1.8 m80 -106.72 167.88 9.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 109.604 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.56 147.63 27.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.592 1.182 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.73 49.96 2.61 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -131.59 175.93 8.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 0.777 . . . . 0.0 110.279 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.44 ' HB3' HD12 ' A' ' 42' ' ' LEU . 1.9 mttt -105.88 159.92 15.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 64.1 m-85 -147.45 143.84 28.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.546 1.154 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.41 ' HB2' ' HB3' ' A' ' 40' ' ' ARG . 0.0 OUTLIER -137.66 137.06 38.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.245 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.5 tp -78.47 137.17 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.755 HD11 ' HD2' ' A' ' 40' ' ' ARG . 18.6 mt -138.28 -64.29 0.53 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.348 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -86.88 161.14 18.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . 0.515 ' HA ' ' HE1' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -157.55 77.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.983 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.451 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -80.7 -92.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.591 1.182 . . . . 0.0 109.993 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . 0.451 ' H ' ' HB2' ' A' ' 32' ' ' SER . 0.6 OUTLIER -119.49 -63.92 1.33 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.358 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 155.04 92.09 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -168.49 -76.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 0.816 . . . . 0.0 109.273 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 9.2 m0 -108.83 105.62 15.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 108.036 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.515 ' HE1' ' HA ' ' A' ' 31' ' ' SER . 0.1 OUTLIER -98.79 164.66 12.13 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -77.84 171.28 15.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 110.244 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -139.14 117.31 11.83 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . 0.755 ' HD2' HD11 ' A' ' 29' ' ' LEU . 0.0 OUTLIER -126.88 105.57 8.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.288 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.462 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 34.7 t -83.54 151.0 25.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.981 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.44 HD12 ' HB3' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -85.97 5.22 34.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -118.01 -77.33 0.57 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.14 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 21.0 m -74.68 -67.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.462 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 102.86 14.74 26.14 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -70.61 105.14 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 0.784 . . . . 0.0 110.302 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.7 t -80.6 154.97 27.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.393 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -163.64 175.91 39.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.929 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . 0.416 ' H ' ' HB3' ' A' ' 17' ' ' ASP . 35.5 m-85 -109.25 89.09 2.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 0.0 110.984 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.424 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.0 OUTLIER -136.84 151.05 71.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -82.99 106.81 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.534 1.807 . . . . 0.0 111.028 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . 0.452 ' O ' HG22 ' A' ' 55' ' ' VAL . 9.3 t -102.33 37.52 1.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.995 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 42.4 t30 -91.35 8.97 33.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -97.8 15.31 24.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.067 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.6 HG12 ' HA ' ' A' ' 6' ' ' ALA . 22.1 m -113.29 168.47 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.13 108.01 6.84 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -64.7 154.84 70.39 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.447 1.761 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 50.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 109.228 -179.924 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 p . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.2 mp -101.87 156.73 17.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -108.86 153.96 22.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 24' ' ' GLU . 1.7 m -133.43 152.77 35.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.64 176.46 8.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.633 ' HB2' ' HB3' ' A' ' 54' ' ' TYR . 5.7 tp -99.15 -55.8 2.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -153.36 171.15 19.06 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.127 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -92.08 150.06 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -129.63 164.77 23.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -108.27 125.21 51.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.271 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -153.09 157.02 39.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -139.06 51.62 1.79 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 26.6 p -132.24 -178.56 4.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.439 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -95.8 -17.85 20.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -95.99 15.84 19.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -169.74 121.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.9 mt -111.82 -176.23 2.88 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.44 127.93 37.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -118.04 -177.94 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -153.0 149.59 28.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.608 1.193 . . . . 0.0 109.538 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.4 ' HZ2' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -84.57 149.05 26.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.74 11.22 60.75 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.642 ' O ' HG12 ' A' ' 5' ' ' VAL . 0.1 OUTLIER -98.22 161.63 13.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 0.747 . . . . 0.0 110.264 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.71 174.85 7.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.455 ' CZ ' ' HB3' ' A' ' 39' ' ' ALA . 4.8 t80 -164.94 115.46 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -79.89 153.86 28.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.233 -179.916 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -81.9 126.45 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.407 ' HB3' ' O ' ' A' ' 38' ' ' GLU . 0.4 OUTLIER -132.82 -65.34 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -87.36 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.65 77.45 0.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.026 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -93.52 -82.82 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -138.6 -71.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -175.0 97.07 0.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.491 1.119 . . . . 0.0 111.014 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.611 ' HB3' ' CD1' ' A' ' 36' ' ' TRP . 2.9 m-20 -157.19 -87.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . 0.611 ' CD1' ' HB3' ' A' ' 35' ' ' ASP . 1.4 m95 -118.65 173.78 6.66 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -144.59 131.26 20.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.072 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.407 ' O ' ' HB3' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -129.16 127.99 42.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.455 ' HB3' ' CZ ' ' A' ' 26' ' ' PHE . . . -163.91 -159.29 0.49 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 26.0 mtm-85 -136.62 -166.76 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.9 m -135.5 165.49 25.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.938 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.5 mp -104.22 21.6 16.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 20.0 m -111.55 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.31 -56.69 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.389 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 108.5 69.89 0.67 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.421 1.076 . . . . 0.0 111.004 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -117.77 126.94 53.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 0.0 110.305 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 3.5 t -111.3 122.06 46.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 110.357 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -150.53 -172.5 19.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -118.63 121.8 41.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 0.0 110.94 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.552 ' HB ' ' HD2' ' A' ' 51' ' ' PRO . 1.1 pp -137.91 174.64 4.08 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.552 ' HD2' ' HB ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -88.81 156.18 6.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.594 1.839 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 80.1 p -107.51 32.5 4.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.962 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -100.02 -13.58 19.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.633 ' HB3' ' HB2' ' A' ' 7' ' ' LEU . 78.0 m-85 -109.39 41.43 1.65 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.994 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.7 m -88.77 167.88 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -150.44 114.83 3.3 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -92.45 91.98 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.527 1.804 . . . . 0.0 110.947 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . 0.412 HG22 ' H ' ' A' ' 58' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 36.4 p . . . . . 0 N--CA 1.452 -0.363 0 CA-C-O 120.531 0.205 . . . . 0.0 110.461 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -90.94 149.44 21.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -133.63 151.1 51.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 4.9 p -112.74 165.39 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.18 133.66 51.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.79 -54.78 2.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -99.05 120.97 40.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.59 1.181 . . . . 0.0 110.998 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -86.44 169.13 13.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -148.8 143.07 26.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -118.76 148.37 42.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -156.3 157.68 36.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -120.91 33.63 5.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 m -103.84 171.03 7.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.66 3.63 53.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -103.62 -77.61 0.57 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.32 142.71 58.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -110.88 155.9 21.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.3 t -90.21 130.18 36.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -124.86 168.95 12.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 76.1 m80 -130.0 172.97 11.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.684 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -78.5 158.86 28.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 75.53 41.46 29.74 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.491 ' HG2' ' OG ' ' A' ' 41' ' ' SER . 0.3 OUTLIER -124.01 144.67 49.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.297 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -82.96 122.68 28.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . 0.586 ' CD2' ' HB1' ' A' ' 39' ' ' ALA . 19.6 m-85 -122.55 139.14 54.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.47 174.3 6.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -114.72 151.1 16.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.4 mt -136.88 -96.02 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -106.4 128.85 54.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.2 m -129.88 63.2 1.54 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.958 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.17 50.52 1.62 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.026 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -137.95 -77.91 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -146.48 -140.63 3.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.577 1.173 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -91.2 -22.81 20.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.297 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -101.57 120.97 41.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.569 1.168 . . . . 0.0 107.99 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -126.17 -159.75 0.93 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 107.997 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -82.18 164.96 20.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.362 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.586 ' HB1' ' CD2' ' A' ' 26' ' ' PHE . . . -162.89 103.29 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.99 148.08 22.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.491 ' OG ' ' HG2' ' A' ' 24' ' ' GLU . 0.9 OUTLIER -130.59 153.34 48.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.97 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -94.16 8.22 42.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.8 m -92.2 -76.3 0.46 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.361 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 30.9 p -82.44 -48.71 10.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 98.8 22.55 13.46 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.531 1.144 . . . . 0.0 110.955 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.2 131.05 56.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 0.758 . . . . 0.0 110.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 14.6 p -89.73 143.31 26.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 110.377 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -133.11 165.47 23.99 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -112.41 96.48 6.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 0.792 . . . . 0.0 111.049 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -144.0 147.48 38.19 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -69.99 127.25 14.15 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.494 1.786 . . . . 0.0 110.969 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . 0.44 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.5 OUTLIER -136.9 44.05 2.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -91.86 -0.99 57.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -109.73 34.46 3.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.426 1.079 . . . . 0.0 110.916 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.44 HG22 ' O ' ' A' ' 52' ' ' SER . 11.5 m -100.63 172.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -122.29 165.2 21.82 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -89.68 148.84 5.05 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.82 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m . . . . . 0 CA--C 1.531 0.235 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.72 135.35 1.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.0 m-85 -131.62 127.06 36.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 10.0 p -73.04 159.1 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.411 ' HB3' ' HA ' ' A' ' 22' ' ' LYS . . . -98.21 119.96 37.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -74.23 -67.51 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 109.329 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -146.16 155.84 43.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -102.04 167.62 9.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -127.62 127.29 43.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.471 ' HA ' ' HB3' ' A' ' 19' ' ' SER . 0.1 OUTLIER -76.66 134.33 39.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 110.394 179.901 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -145.79 140.18 26.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -112.72 2.9 16.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.4 p -86.23 174.88 8.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -96.9 -12.29 23.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.596 1.185 . . . . 0.0 110.273 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 21.9 t0 -66.88 -47.42 71.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.45 149.26 43.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.47 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.471 ' HB3' ' HA ' ' A' ' 11' ' ' GLU . 0.0 OUTLIER -102.36 118.42 36.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.046 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -87.06 -166.42 1.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.392 1.057 . . . . 0.0 110.997 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.8 t-80 -154.75 139.35 16.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 109.603 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 6' ' ' ALA . 3.1 pttm -75.67 167.16 22.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.16 1.39 72.54 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.488 ' OE2' ' HB ' ' A' ' 43' ' ' THR . 3.5 mt-10 -100.13 -167.46 1.45 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 0.7 . . . . 0.0 110.287 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.7 ptpt -112.07 160.6 17.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -129.76 125.51 36.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -103.54 117.83 35.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.276 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 10.2 tt -66.07 137.92 23.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 6.3 tp -145.14 -72.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -95.59 120.69 36.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . 0.507 ' HA ' ' NE1' ' A' ' 37' ' ' TRP . 0.3 OUTLIER -165.96 84.6 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.977 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.44 -87.66 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -78.79 -96.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 171.77 120.71 0.56 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.487 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 5.2 t70 176.28 -83.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 0.746 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . 0.487 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 46.9 m0 -117.34 131.23 56.83 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.507 ' NE1' ' HA ' ' A' ' 31' ' ' SER . 12.0 m0 -122.72 145.16 48.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.9 mt-10 -79.54 168.27 19.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.542 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -145.95 103.5 3.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.922 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.4 ttt-85 -109.69 149.04 30.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.241 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.38 150.41 47.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 15.3 tp -92.82 -3.35 54.84 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.488 ' HB ' ' OE2' ' A' ' 24' ' ' GLU . 3.2 m -87.14 -54.2 4.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.18 -58.38 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.404 -179.918 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 101.87 21.74 10.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 13.7 mp0 -111.73 144.11 41.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 0.77 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.542 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 11.0 t -114.59 144.81 42.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.11 158.17 24.17 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.49 1.119 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -92.38 96.77 10.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.412 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.1 pt -137.11 153.78 75.36 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.238 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.5 Cg_endo -85.64 105.99 0.88 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.532 1.806 . . . . 0.0 111.052 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.5 49.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -90.87 6.98 42.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.295 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -124.2 39.18 4.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.2 m -76.54 172.47 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.082 . . . . 0.0 109.232 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -141.92 127.47 10.73 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.63 144.65 40.2 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 28.2 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.9 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.59 126.35 22.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -93.87 -171.53 2.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -142.09 127.23 17.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -75.51 165.98 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.234 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.639 HD13 ' HB3' ' A' ' 54' ' ' TYR . 0.5 OUTLIER -85.08 -75.59 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . 0.545 ' HA ' ' HG3' ' A' ' 22' ' ' LYS . 1.5 m-85 -149.72 -171.2 3.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.926 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 47.1 m-20 -73.95 148.1 42.47 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -116.25 -170.22 1.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -135.94 109.73 8.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.593 1.183 . . . . 0.0 110.299 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.93 125.04 36.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.4 ptm180 -128.6 -3.68 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.281 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.92 -177.86 3.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.11 . . . . 0.0 110.391 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -121.21 49.74 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 110.301 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -138.08 -68.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.603 1.189 . . . . 0.0 109.245 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 31.5 p-10 -82.67 -170.34 2.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.447 HD23 ' HA ' ' A' ' 18' ' ' LEU . 6.3 mt -139.03 -175.66 4.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 91.5 p -103.66 146.95 27.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 110.02 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -113.41 159.87 19.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.8 m80 -111.41 152.84 26.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.527 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.545 ' HG3' ' HA ' ' A' ' 8' ' ' TYR . 0.0 OUTLIER -67.41 134.26 51.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.93 66.47 2.36 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.046 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -123.17 -165.29 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 30.6 mmtt -104.38 137.69 41.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -133.78 99.94 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.912 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -93.89 149.35 21.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 110.258 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.506 HG13 ' H ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -111.83 157.27 12.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.418 1.074 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.506 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.3 OUTLIER -168.87 -62.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -74.29 133.24 42.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.359 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.8 p -167.51 81.66 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.388 1.055 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.95 -70.43 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.973 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 14.7 mt-10 -120.23 -118.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -147.07 104.52 0.29 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.517 1.135 . . . . 0.0 111.055 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -163.41 -79.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.0 m0 -126.02 150.52 48.04 Favored 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.4 m-90 -121.69 141.21 51.38 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -82.06 127.46 33.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.226 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -119.89 82.57 1.91 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.26 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.11 129.92 39.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.363 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.7 t -91.66 141.15 29.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.4 pp -99.94 13.68 33.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 -81.65 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.419 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -80.42 -46.11 16.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.37 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.22 48.25 2.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 110.948 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . 0.42 ' HB2' HD12 ' A' ' 18' ' ' LEU . 6.5 pt-20 -99.39 131.96 45.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.4 t -97.64 146.68 25.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.477 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -173.58 163.45 34.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 58.3 m-85 -127.2 116.94 21.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 0.756 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -142.76 141.62 20.6 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -68.05 116.29 4.25 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.539 1.81 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -99.82 70.35 1.62 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 0.0 110.016 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -102.83 -4.74 24.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.639 ' HB3' HD13 ' A' ' 7' ' ' LEU . 7.4 m-85 -118.69 57.06 0.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -125.03 179.54 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.237 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.407 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -129.52 147.69 66.26 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.33 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.0 Cg_endo -87.97 88.47 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.573 1.828 . . . . 0.0 110.937 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 30.8 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.287 -179.978 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 71.9 p . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.7 mt -93.5 -174.67 3.56 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.579 1.174 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -134.73 -179.18 5.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.576 1.172 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 5.9 p -134.01 135.69 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -122.93 120.69 34.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 0.0 109.358 179.902 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.437 HD23 ' HD3' ' A' ' 22' ' ' LYS . 29.4 mt -123.21 33.67 5.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -150.71 107.47 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 111.047 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.443 ' HB3' ' O ' ' A' ' 20' ' ' PHE . 0.5 OUTLIER -98.5 171.63 8.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.961 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -146.21 152.53 39.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.982 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -89.67 123.88 34.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -105.31 124.22 49.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.38 0.64 27.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -94.78 -176.98 4.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -110.06 4.11 20.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.357 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.2 t0 -81.9 -60.36 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.81 162.87 13.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.49 -174.45 2.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 t -87.39 151.97 22.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.991 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . 0.443 ' O ' ' HB3' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -143.68 143.85 31.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.961 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -105.89 145.46 31.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.6 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.437 ' HD3' HD23 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -71.32 169.41 15.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.22 48.21 3.12 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' HG2' ' OG1' ' A' ' 43' ' ' THR . 0.2 OUTLIER -155.31 158.74 39.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 0.753 . . . . 0.0 110.32 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.29 139.27 34.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.939 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -115.71 169.06 9.49 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -125.7 121.79 34.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 110.348 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -76.46 124.22 34.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.5 -64.71 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.215 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -83.01 143.11 30.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -163.11 52.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.407 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 2.1 m -79.72 -95.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . 0.426 ' HB3' ' H ' ' A' ' 34' ' ' GLY . 1.3 tt0 -90.94 -91.33 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.082 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . 0.426 ' H ' ' HB3' ' A' ' 33' ' ' GLU . . . 165.5 98.57 0.13 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.504 1.128 . . . . 0.0 110.983 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -174.55 -51.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 0.778 . . . . 0.0 109.347 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 1.8 m0 -128.64 131.47 48.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 108.078 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.496 ' HZ3' ' HA ' ' A' ' 53' ' ' ASN . 19.8 m0 -133.93 165.71 24.38 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -81.49 166.25 20.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.365 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -144.36 85.88 1.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 8.2 ttt180 -101.66 106.13 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.6 m -96.79 119.79 35.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.413 1.07 . . . . 0.0 109.996 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -92.24 6.49 46.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.514 ' OG1' ' HG2' ' A' ' 24' ' ' GLU . 2.0 p -93.47 -54.49 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 0.0 110.458 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.1 m -93.13 -65.22 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 110.416 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 120.69 54.65 0.24 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -141.54 145.82 35.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.334 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.4 t -112.92 177.62 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.437 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 159.4 174.04 28.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 110.958 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -116.78 118.5 32.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 111.009 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -151.32 140.73 13.92 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -65.14 103.09 0.48 Allowed 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.477 1.777 . . . . 0.0 111.016 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -96.56 42.95 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.001 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . 0.496 ' HA ' ' HZ3' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -86.02 -1.11 57.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -96.35 23.08 7.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 111.048 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.6 m -81.3 166.78 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.96 157.64 71.16 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -82.65 111.76 2.06 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.508 1.794 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 1.7 t . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.989 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' THR . . . . . 0.418 HG21 HD13 ' A' ' 28' ' ' ILE . 4.1 m . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 21.9 mt -92.36 139.55 30.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -140.09 133.62 30.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 110.986 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.8 t -98.81 165.47 2.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 109.345 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -89.7 158.41 17.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.41 HD23 ' N ' ' A' ' 8' ' ' TYR . 3.3 tt -121.02 -72.72 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' TYR . . . . . 0.41 ' N ' HD23 ' A' ' 7' ' ' LEU . 1.3 t80 -90.18 154.11 20.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.077 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -92.92 136.77 32.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . 0.593 ' O ' ' HA ' ' A' ' 19' ' ' SER . 46.7 m-85 -120.77 108.24 13.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.048 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.7 mt-10 -77.4 134.55 38.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.226 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -164.6 165.43 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 ptt85 -151.3 24.42 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.383 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -84.3 164.73 18.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.482 1.114 . . . . 0.0 110.432 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 27.7 tt0 -76.25 -24.72 54.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -87.91 -75.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.23 168.0 18.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -141.0 -170.49 3.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.39 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.593 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 87.8 p -109.86 111.12 22.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . 0.764 ' CD2' HD13 ' A' ' 50' ' ' ILE . 46.2 m-85 -100.93 131.22 46.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 47.6 m-70 -115.04 156.81 24.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.539 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -67.97 142.95 55.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 108.42 -14.22 36.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.449 1.093 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -97.7 160.08 14.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 0.753 . . . . 0.0 110.294 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.51 163.25 33.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 14.9 p90 -151.11 153.62 35.39 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.532 1.145 . . . . 0.0 111.082 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.513 ' NE2' HD22 ' A' ' 42' ' ' LEU . 0.0 OUTLIER -100.9 143.33 31.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 -179.923 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.418 HD13 HG21 ' A' ' 2' ' ' THR . 7.2 pt -67.87 151.18 10.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -143.23 -79.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -68.58 157.46 36.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 66.6 m -162.4 75.03 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.2 p -97.57 20.79 11.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.96 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 59.3 91.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.636 1.21 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -167.75 -158.71 12.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -116.21 -3.07 12.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 109.273 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' TRP . . . . . 0.595 ' HE3' ' HB3' ' A' ' 49' ' ' TYR . 11.0 m95 -108.86 88.73 2.8 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.471 ' CE3' ' HB2' ' A' ' 52' ' ' SER . 3.6 m0 -91.73 149.59 21.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 108.024 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -75.12 162.19 28.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.613 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -139.08 119.39 13.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.338 179.904 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.32 127.06 54.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.414 ' HB2' ' H ' ' A' ' 46' ' ' GLU . 0.3 OUTLIER -94.41 119.87 33.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.513 HD22 ' NE2' ' A' ' 27' ' ' GLN . 2.3 tp -82.98 -3.86 57.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 72.6 m -89.49 -81.12 0.29 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 60.5 m -90.48 -67.83 0.82 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 140.73 71.49 0.04 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' GLU . . . . . 0.414 ' H ' ' HB2' ' A' ' 41' ' ' SER . 65.1 mt-10 -122.76 119.73 31.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.555 0.797 . . . . 0.0 110.301 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.613 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -121.66 160.29 24.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.438 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.24 174.49 34.94 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' TYR . . . . . 0.595 ' HB3' ' HE3' ' A' ' 36' ' ' TRP . 17.8 m-85 -88.11 138.13 31.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 0.755 . . . . 0.0 110.944 -179.92 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.764 HD13 ' CD2' ' A' ' 20' ' ' PHE . 1.5 tp -165.97 125.27 1.17 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.437 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.3 Cg_endo -70.44 133.72 24.94 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.581 1.832 . . . . 0.0 111.015 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . 0.471 ' HB2' ' CE3' ' A' ' 37' ' ' TRP . 1.2 m -86.75 28.92 0.83 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 110.032 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -94.29 3.61 54.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.348 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -138.55 50.62 1.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.5 m -127.87 -163.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -158.43 102.88 1.67 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.42 1.075 . . . . 0.0 109.374 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -77.02 -171.48 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.512 1.796 . . . . 0.0 111.037 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.969 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 46.6 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.9 m -108.46 21.59 17.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 -179.929 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.8 mp -78.15 138.62 38.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 12.5 m-85 -102.15 140.75 36.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 110.923 -179.921 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 81.1 t -100.93 139.04 23.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.513 ' CB ' ' HA ' ' A' ' 22' ' ' LYS . . . -75.65 140.46 42.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -98.3 -63.62 1.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -142.03 -169.41 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -92.24 171.0 9.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -143.8 147.87 34.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -104.82 95.66 6.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.314 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -100.39 121.17 41.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.5 mtt180 -115.52 50.08 1.03 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.342 179.922 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -138.43 -172.03 3.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.39 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.02 -45.08 6.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 29.1 m-20 -71.03 -53.35 15.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -70.59 142.47 51.71 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.49 HD22 ' O ' ' A' ' 47' ' ' THR . 0.4 OUTLIER -129.49 157.81 40.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 m -93.01 145.62 24.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.911 -179.911 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -143.0 170.45 15.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 1.9 t-160 -127.32 173.15 10.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.513 ' HA ' ' CB ' ' A' ' 6' ' ' ALA . 3.8 ptpt -85.82 173.74 9.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.96 -8.24 78.68 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.462 1.101 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -100.69 170.72 8.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.434 0.726 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -129.62 146.53 51.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.564 1.165 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 10.9 m-85 -118.55 130.25 55.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -95.21 150.29 20.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 14.2 pt -68.46 152.72 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -163.03 -45.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -88.95 153.45 21.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.0 m -155.47 65.23 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 110.078 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 18.2 m -91.42 -67.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.982 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -161.79 -62.11 0.05 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.446 1.091 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 163.72 83.86 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.499 1.124 . . . . 0.0 111.034 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -151.07 -100.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 4.7 m-90 -106.2 107.16 18.03 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.489 1.118 . . . . 0.0 108.014 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 32.4 m0 -104.65 161.61 13.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -77.22 158.11 30.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -123.65 94.54 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 121.05 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.58 136.68 53.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.973 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 7.9 tp -89.33 25.23 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -114.06 -79.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 80.4 p -80.69 -40.25 25.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 110.358 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 83.42 44.79 6.78 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.558 1.161 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 7.7 mm-40 -116.89 128.65 55.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 0.798 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.49 ' O ' HD22 ' A' ' 18' ' ' LEU . 2.2 p -91.3 170.44 9.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.409 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.52 139.03 2.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 48.3 m-85 -90.38 125.32 35.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.967 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -151.32 165.0 18.34 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.329 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.3 Cg_endo -93.3 94.44 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.529 1.804 . . . . 0.0 110.995 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.419 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.7 OUTLIER -96.97 49.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.057 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -99.37 -9.1 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -91.81 -4.17 55.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.419 HG22 ' O ' ' A' ' 52' ' ' SER . 17.9 m -96.21 -171.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -161.21 155.36 19.12 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -79.92 -169.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 110.952 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -125.75 125.61 68.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 109.36 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 3.6 t . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.467 ' CG2' ' HG2' ' A' ' 27' ' ' GLN . 31.1 m -110.57 43.0 1.47 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -132.2 88.15 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.2 m-85 -133.34 122.46 23.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 111.013 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -99.4 148.55 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -105.54 119.53 39.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -98.81 10.87 40.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -155.85 113.03 3.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.95 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -85.22 163.94 18.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -116.39 146.73 42.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -109.71 118.86 37.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.283 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.14 141.41 32.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.387 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -120.5 45.03 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -95.22 172.6 8.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.413 1.07 . . . . 0.0 110.455 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -96.9 18.12 15.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.587 1.18 . . . . 0.0 110.24 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.77 -68.84 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.75 138.81 33.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.475 ' HG ' ' H ' ' A' ' 19' ' ' SER . 10.0 tp -106.98 178.65 4.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.165 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.475 ' H ' ' HG ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -94.63 141.82 28.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -117.96 178.33 4.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -145.7 156.04 43.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.626 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ptmm? -67.65 168.13 11.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.59 1.181 . . . . 0.0 109.337 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.61 2.77 72.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -111.36 -171.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.339 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -128.57 171.05 12.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.481 ' CE1' HD11 ' A' ' 50' ' ' ILE . 26.3 m-85 -144.56 120.95 10.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.972 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.467 ' HG2' ' CG2' ' A' ' 2' ' ' THR . 31.3 mt-30 -98.28 139.02 34.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -85.84 157.49 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.0 tt -143.82 -75.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -78.73 158.22 28.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 25.6 t -152.49 67.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.987 179.899 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.1 t -82.29 -92.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.955 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -105.66 -81.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.431 1.082 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . 0.444 ' HA2' ' CZ2' ' A' ' 37' ' ' TRP . . . 159.59 84.39 0.05 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.55 1.156 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.449 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 8.4 t0 -147.31 -78.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.449 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 3.4 m0 -117.88 117.51 29.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 108.01 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.444 ' CZ2' ' HA2' ' A' ' 34' ' ' GLY . 2.0 m-90 -104.11 170.69 7.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.037 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.35 -179.98 7.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.419 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -135.77 119.7 17.45 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.86 103.95 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 14.9 m -94.76 148.47 22.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.998 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.4 mt -98.77 -8.22 26.33 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.3 p -83.3 -92.82 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 110.351 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 6.7 p -81.72 -44.05 17.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 104.66 57.43 0.7 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.546 1.154 . . . . 0.0 110.934 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 66.6 mt-10 -102.87 116.7 33.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.288 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.419 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 1.5 p -97.08 179.08 5.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.344 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 154.23 176.27 26.37 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.953 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 8.9 m-85 -113.73 106.69 14.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 111.041 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.481 HD11 ' CE1' ' A' ' 26' ' ' PHE . 1.1 pp -141.83 146.9 42.91 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -67.41 151.92 79.6 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.509 1.794 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 63.2 m -131.96 46.35 2.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.997 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -100.42 38.91 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -155.4 36.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.939 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.2 m -114.47 174.88 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -168.85 138.77 1.87 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -77.05 129.28 10.43 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 110.974 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 5.8 m -117.99 -169.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.93 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.403 ' HB ' ' H ' ' A' ' 2' ' ' THR . 2.8 t . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.403 ' H ' ' HB ' ' A' ' 1' ' ' VAL . 16.9 p -104.58 -63.5 1.21 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -146.67 135.96 22.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.259 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.474 ' HE2' HG21 ' A' ' 55' ' ' VAL . 3.3 m-85 -99.19 161.38 13.65 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.5 t -120.48 162.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -116.21 161.54 18.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -134.58 -60.71 0.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 11.9 m-85 -115.11 163.65 15.32 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.518 1.136 . . . . 0.0 111.05 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 42.8 p30 -106.7 149.62 27.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 0.0 109.234 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -110.83 106.18 15.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.8 mt-10 -80.59 121.2 25.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.406 ' H ' ' HB2' ' A' ' 19' ' ' SER . . . -147.76 -169.92 3.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.22 68.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -136.64 164.84 27.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.335 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.69 -35.09 34.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -74.71 -59.85 2.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -99.64 126.23 45.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.11 176.26 5.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.406 ' HB2' ' H ' ' A' ' 12' ' ' ALA . 23.4 t -118.73 139.5 51.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -129.78 -164.04 1.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 9.7 t-80 -134.45 162.44 32.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.579 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -76.01 131.92 39.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 112.16 70.93 0.58 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.924 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -163.4 157.45 19.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 110.334 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.84 143.19 26.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.432 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 20.7 m-85 -132.15 124.66 29.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.138 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.16 155.58 17.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 0.0 110.271 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.438 ' H ' HG13 ' A' ' 28' ' ' ILE . 1.5 pp -79.46 160.7 4.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.419 ' HB3' ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -155.98 -93.63 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.419 ' H ' ' HB3' ' A' ' 29' ' ' LEU . 2.0 m-20 -86.08 135.71 33.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -136.56 44.02 2.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.016 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.89 68.15 0.56 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . 0.486 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 2.6 mt-10 -140.19 -77.23 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 178.62 -113.27 0.4 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.462 1.101 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -94.73 -51.78 4.57 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.439 0.729 . . . . 0.0 109.287 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 23.0 m0 -78.03 105.93 9.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 108.053 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.486 ' HE1' ' H ' ' A' ' 33' ' ' GLU . 3.8 m0 -107.44 179.9 4.11 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.06 152.09 26.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.451 ' HB3' HG21 ' A' ' 50' ' ' ILE . . . -152.61 152.18 31.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . 0.522 ' HG2' ' H ' ' A' ' 41' ' ' SER . 5.6 ttm180 -110.88 -163.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 110.265 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.522 ' H ' ' HG2' ' A' ' 40' ' ' ARG . 2.6 m -150.75 148.84 29.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.033 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -97.54 10.02 40.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.1 m -106.6 -60.43 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.388 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.7 p -93.06 -60.83 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.27 43.33 1.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -124.5 136.28 53.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 0.0 110.352 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.2 m -104.9 135.18 46.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 110.378 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -153.9 167.04 32.12 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 0.0 111.019 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -59.8 134.22 56.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 111.04 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.451 HG21 ' HB3' ' A' ' 39' ' ' ALA . 4.1 tp -159.72 145.0 11.47 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.0 Cg_endo -92.4 147.69 2.88 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.498 1.788 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 77.3 p -121.01 34.67 5.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.062 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -96.7 -14.23 22.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 46.7 m-85 -125.27 32.96 5.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.474 HG21 ' HE2' ' A' ' 4' ' ' PHE . 13.8 m -96.73 176.54 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.37 83.15 15.61 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.15 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.33 81.22 2.79 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.512 1.796 . . . . 0.0 111.017 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.7 m -94.29 -178.24 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.264 179.974 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 6.5 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 53.8 m -84.64 -96.2 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.2 mt -94.7 137.89 33.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.372 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -98.37 136.74 38.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.987 HG23 ' HB3' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -122.87 141.85 41.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 179.941 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -130.2 100.82 5.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.39 -9.92 59.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.322 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 56.1 m-85 -123.84 134.72 53.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 111.053 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 p-10 -92.41 173.74 7.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -155.75 85.02 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.415 ' HG3' ' HB3' ' A' ' 19' ' ' SER . 0.8 OUTLIER -65.79 145.19 56.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.87 -154.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -175.07 59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.28 -167.99 1.94 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.439 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.41 -36.27 15.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -93.62 -72.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 99.07 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.21 -158.19 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.415 ' HB3' ' HG3' ' A' ' 11' ' ' GLU . 0.8 OUTLIER -113.24 126.54 55.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.982 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -118.34 -177.48 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -151.77 157.44 41.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.579 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 162.59 23.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.095 . . . . 0.0 109.253 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 70.07 52.83 16.73 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.453 1.096 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.48 -162.71 1.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.613 0.831 . . . . 0.0 110.349 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 41' ' ' SER . 12.7 tttt -137.92 133.52 33.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.496 ' HA ' ' O ' ' A' ' 40' ' ' ARG . 68.7 m-85 -132.04 123.53 27.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -98.02 146.53 25.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -60.78 158.45 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.612 HD12 ' OE1' ' A' ' 38' ' ' GLU . 0.2 OUTLIER -158.07 -69.0 0.09 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -108.35 137.82 45.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.57 63.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.5 p -94.06 15.31 17.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 65.51 69.55 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -119.47 -110.45 2.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.929 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -129.74 -73.36 0.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 0.722 . . . . 0.0 109.298 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 7.2 m-90 -89.39 151.13 22.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 108.052 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 11.4 m0 -114.64 178.26 4.35 Favored 'General case' 0 C--N 1.324 -0.536 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.612 ' OE1' HD12 ' A' ' 29' ' ' LEU . 20.8 mt-10 -98.17 150.15 21.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.61 ' HB2' HG21 ' A' ' 50' ' ' ILE . . . -125.87 96.17 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . 0.496 ' O ' ' HA ' ' A' ' 26' ' ' PHE . 0.1 OUTLIER -94.47 113.01 24.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.406 ' HA ' ' O ' ' A' ' 25' ' ' LYS . 1.8 m -86.52 146.5 26.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.17 -6.6 37.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -94.94 -71.14 0.68 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.439 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.2 m -69.72 -38.9 77.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.09 19.64 69.3 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.566 1.166 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . 0.546 ' HG3' ' H ' ' A' ' 47' ' ' THR . 0.9 OUTLIER -98.32 156.72 16.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 0.782 . . . . 0.0 110.249 -179.949 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.546 ' H ' ' HG3' ' A' ' 46' ' ' GLU . 34.4 p -118.61 173.55 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.392 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.02 -159.49 32.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.446 1.091 . . . . 0.0 110.954 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -103.09 154.51 19.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.396 0.704 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.717 HG13 ' HD2' ' A' ' 51' ' ' PRO . 1.9 tt -150.12 140.61 14.15 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.56 1.162 . . . . 0.0 109.238 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.717 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.6 Cg_endo -83.49 137.41 8.01 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.456 1.766 . . . . 0.0 111.036 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.76 21.42 8.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 110.036 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -98.34 -12.21 21.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -137.68 46.33 2.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 111.045 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.61 HG23 ' HD3' ' A' ' 57' ' ' PRO . 34.8 m -118.66 -173.63 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.987 ' HB3' HG23 ' A' ' 5' ' ' VAL . . . -139.8 89.07 11.72 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.61 ' HD3' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -93.83 85.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.496 1.788 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 25.0 m -111.92 -169.15 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.415 HG12 ' H ' ' A' ' 3' ' ' LEU . 2.5 t . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -121.59 20.41 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.415 ' H ' HG12 ' A' ' 1' ' ' VAL . 6.0 mp -81.94 110.27 17.06 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 13.2 m-85 -69.7 136.6 51.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 44.7 t -96.1 115.05 34.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.06 134.74 33.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.478 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 0.2 OUTLIER -110.78 -53.63 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.572 1.17 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -124.15 165.8 16.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.56 -172.8 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -142.29 170.69 15.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -117.79 123.67 46.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.374 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.11 161.64 41.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 20.2 ttt85 -155.44 46.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.8 172.96 6.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.344 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.08 -44.74 19.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -71.62 -52.79 16.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -83.12 159.78 22.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.58 154.36 35.24 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.457 1.098 . . . . 0.0 109.269 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.1 m -70.94 157.82 37.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.97 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.4 ' HE2' HG12 ' A' ' 50' ' ' ILE . 8.3 m-85 -140.51 173.87 11.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -136.14 153.76 51.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.631 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.478 ' HD3' ' O ' ' A' ' 7' ' ' LEU . 0.9 OUTLIER -78.28 153.7 31.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 106.66 -24.04 26.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.46 1.1 . . . . 0.0 111.038 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 47.7 mt-10 -81.89 155.72 25.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.578 0.811 . . . . 0.0 110.278 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.75 134.6 46.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.418 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 26.0 m-85 -119.0 121.93 41.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -92.21 -168.93 2.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 33.4 pt -114.06 157.32 14.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 10.1 tp -154.42 -73.54 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -93.15 153.19 18.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -162.56 86.95 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -92.05 -108.42 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -83.83 -78.01 0.24 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.567 1.167 . . . . 0.0 110.336 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 166.8 81.07 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.46 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 0.4 OUTLIER -145.59 -89.7 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 0.761 . . . . 0.0 109.363 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.46 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 12.3 m0 -101.1 104.75 15.87 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 13.9 m0 -93.71 152.63 18.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 108.026 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -77.24 146.45 36.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.254 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -134.14 88.96 2.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . 0.417 ' HA ' HG22 ' A' ' 47' ' ' THR . 28.7 ttt180 -86.97 143.41 27.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.353 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 2.6 p -115.64 135.71 53.78 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.523 1.139 . . . . 0.0 110.018 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.469 HD12 ' HA ' ' A' ' 42' ' ' LEU . 12.0 tp -83.87 19.55 1.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -115.87 -67.75 0.97 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.441 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -91.3 -35.42 14.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.398 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.74 1.9 79.58 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.458 1.099 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -75.24 131.97 40.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 0.723 . . . . 0.0 110.285 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.417 HG22 ' HA ' ' A' ' 40' ' ' ARG . 72.9 p -114.51 -165.35 1.0 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 166.15 173.27 34.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -106.39 92.36 4.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.4 HG12 ' HE2' ' A' ' 20' ' ' PHE . 1.1 pp -136.16 165.26 37.0 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -96.15 140.14 0.8 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.483 1.78 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.09 58.78 0.77 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.008 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -104.14 -5.95 21.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -98.65 0.12 44.1 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 19.6 m -105.18 -175.45 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -162.71 135.96 4.5 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.265 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -83.15 170.79 11.91 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.515 1.797 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . 0.417 ' HB ' ' H ' ' A' ' 59' ' ' ASP . 3.3 m -103.3 -155.79 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . 0.417 ' H ' ' HB ' ' A' ' 58' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 2.6 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m -110.68 33.33 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.413 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -126.06 132.95 51.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -116.34 -158.35 0.68 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.4 p -155.48 141.55 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.06 165.92 11.84 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.05 45.86 1.76 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.242 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -147.4 128.72 14.82 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.553 1.158 . . . . 0.0 111.0 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -91.34 140.0 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -116.87 -167.56 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 111.073 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -164.26 134.07 3.98 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.547 1.154 . . . . 0.0 110.281 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.37 162.77 38.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.07 45.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 50.2 p -92.43 174.14 7.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.587 1.179 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -102.58 11.23 38.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.266 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -128.21 -74.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -79.59 167.53 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.487 ' HB3' ' H ' ' A' ' 19' ' ' SER . 2.7 mp -138.3 -147.29 0.23 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.082 . . . . 0.0 109.234 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.487 ' H ' ' HB3' ' A' ' 18' ' ' LEU . 38.8 t -109.34 176.11 5.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.95 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -142.52 148.29 37.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 -179.926 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -108.21 145.55 34.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.622 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.423 ' HG3' ' H ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -76.2 157.29 32.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.367 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 103.55 -0.75 46.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -97.35 -162.15 0.93 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 0.754 . . . . 0.0 110.289 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -110.45 177.31 4.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.554 1.159 . . . . 0.0 109.245 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -157.89 107.69 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.558 ' HB2' ' HG3' ' A' ' 40' ' ' ARG . 4.4 mm-40 -84.81 151.29 24.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 1.073 . . . . 0.0 110.338 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 19.9 tt -105.61 135.21 44.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -151.48 -63.39 0.18 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -88.11 128.68 35.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 40.4 m -160.37 85.09 0.72 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.056 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.3 m -109.47 -90.42 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . 0.409 ' HB2' ' H ' ' A' ' 34' ' ' GLY . 0.1 OUTLIER -89.62 -85.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . 0.409 ' H ' ' HB2' ' A' ' 33' ' ' GLU . . . 164.62 71.2 0.03 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.123 . . . . 0.0 110.954 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -130.87 -74.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.14 131.46 56.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -117.05 153.51 32.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 108.055 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -82.09 162.95 22.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 92.51 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . 0.558 ' HG3' ' HB2' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -84.08 96.02 8.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 18.1 t -77.09 124.68 28.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.0 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 3.1 mt -88.37 -10.56 48.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -85.25 -73.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 110.432 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 7.1 p -68.27 -50.88 50.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.324 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 96.55 45.63 2.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -149.26 137.63 20.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 110.263 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 53.6 p -98.85 -164.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.455 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.45 -175.08 41.26 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.112 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 86.7 m-85 -115.54 110.2 18.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 0.786 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -147.65 141.46 15.72 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -87.24 138.76 4.89 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.468 1.773 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.1 m -156.92 101.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -106.29 2.66 26.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -102.87 52.76 0.78 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 11.1 m -98.02 130.57 46.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -113.92 113.7 46.88 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -78.58 103.86 1.73 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.542 1.812 . . . . 0.0 111.002 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 18.8 m -109.42 -162.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.355 179.891 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 3.6 t . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.4 m -107.58 25.41 11.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 110.417 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -145.33 122.8 11.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.243 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.435 ' HD2' ' HB ' ' A' ' 55' ' ' VAL . 48.8 m-85 -117.82 136.64 53.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 p -117.39 145.62 22.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.575 ' HB3' ' HA ' ' A' ' 22' ' ' LYS . . . -70.32 155.6 40.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp -109.98 -73.38 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -110.54 -168.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.412 1.07 . . . . 0.0 111.048 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.429 ' HB3' ' HB3' ' A' ' 21' ' ' HIS . 0.7 OUTLIER -114.75 126.41 54.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -117.1 148.0 41.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -121.15 146.96 46.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 110.395 179.883 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.8 136.8 29.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 109.275 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -95.51 5.03 52.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.25 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -73.54 141.22 46.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.388 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -78.4 -11.15 59.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -76.59 -60.37 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.416 ' HB3' ' H ' ' A' ' 49' ' ' TYR . 19.2 p-10 -102.16 175.97 5.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.4 mt -130.4 -173.77 3.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.225 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 m -86.12 149.9 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.581 1.176 . . . . 0.0 110.008 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -151.1 138.35 19.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.429 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -112.84 -171.43 1.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.579 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.575 ' HA ' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -85.76 173.27 10.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 105.67 -27.87 16.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.534 1.146 . . . . 0.0 110.959 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 21.2 mm-40 -102.15 161.78 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 0.799 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.74 163.26 17.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.518 ' HB3' ' HB1' ' A' ' 39' ' ' ALA . 67.0 m-85 -141.01 131.62 25.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.415 1.072 . . . . 0.0 111.016 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -87.55 163.66 16.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 110.26 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 6.3 tt -86.72 143.15 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.279 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.623 HD23 HD22 ' A' ' 30' ' ' ASN . 0.3 OUTLIER -123.33 -86.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.623 HD22 HD23 ' A' ' 29' ' ' LEU . 3.0 m-80 -84.47 160.31 20.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.41 77.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.023 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.642 ' H ' ' HE1' ' A' ' 37' ' ' TRP . 15.0 t -82.59 -69.12 0.65 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -147.85 -77.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 175.95 80.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.485 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 2.2 t70 -149.9 -102.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.77 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.485 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 21.6 m0 -107.94 111.59 23.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 108.045 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.642 ' HE1' ' H ' ' A' ' 32' ' ' SER . 12.4 m0 -112.64 177.48 4.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.571 1.169 . . . . 0.0 108.018 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -98.05 152.57 19.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.242 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.518 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -148.58 130.3 15.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.49 130.44 55.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.594 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 21.1 t -85.31 139.48 31.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 6.9 mt -94.48 9.91 36.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 98.3 m -114.21 -62.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -97.74 -60.26 1.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 110.357 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.594 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 101.42 48.91 1.36 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.11 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -104.45 88.68 3.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 0.0 110.354 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.444 HG22 ' H ' ' A' ' 47' ' ' THR . 0.0 OUTLIER -70.45 137.56 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.407 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.73 -168.05 22.08 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . 0.469 ' HD2' ' HB3' ' A' ' 36' ' ' TRP . 2.4 m-85 -109.14 115.29 29.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 0.794 . . . . 0.0 111.021 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.424 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.1 pt -141.36 151.05 60.13 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -80.57 166.78 19.53 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.536 1.809 . . . . 0.0 111.044 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.4 t -126.24 54.03 1.58 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.014 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -110.68 0.93 17.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -125.13 42.89 3.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.435 ' HB ' ' HD2' ' A' ' 4' ' ' PHE . 17.5 m -121.1 125.97 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.433 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -109.4 149.97 40.51 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.369 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.433 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -95.65 135.45 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.536 1.808 . . . . 0.0 110.991 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 m -120.2 -178.23 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -115.45 40.44 2.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.121 . . . . 0.0 110.373 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.598 HD21 ' HE2' ' A' ' 25' ' ' LYS . 1.5 tt -75.74 109.07 9.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.473 ' HE1' ' HB ' ' A' ' 28' ' ' ILE . 76.5 m-85 -82.09 108.75 15.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.537 HG21 HG11 ' A' ' 58' ' ' VAL . 5.3 t -91.86 129.26 42.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -68.9 141.54 55.0 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.534 1.146 . . . . 0.0 109.227 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.4 tp -89.45 -74.47 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 -135.7 -164.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -81.68 138.59 35.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -91.38 179.98 5.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.012 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.54 94.53 1.59 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.469 1.106 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -159.2 119.82 3.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -103.1 44.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.341 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.597 ' HB ' ' HB2' ' A' ' 17' ' ' ASP . 23.4 m -91.32 157.18 17.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 21.7 tt0 -83.71 -37.39 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -78.71 -28.59 45.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.597 ' HB2' ' HB ' ' A' ' 14' ' ' THR . 0.7 OUTLIER -107.88 175.37 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -155.9 154.67 31.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.41 1.069 . . . . 0.0 109.214 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -108.83 144.77 36.26 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.108 . . . . 0.0 109.912 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -126.09 -174.36 3.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.9 m-70 -120.0 174.52 6.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 pttt -72.94 152.32 41.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.13 29.09 15.78 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.428 1.08 . . . . 0.0 111.063 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -111.2 150.19 29.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.598 ' HE2' HD21 ' A' ' 3' ' ' LEU . 11.6 mtpt -133.34 127.21 33.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -126.85 163.26 23.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -109.67 -174.94 2.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.302 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.567 HG13 ' N ' ' A' ' 29' ' ' LEU . 1.4 tp -106.31 153.96 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.567 ' N ' HG13 ' A' ' 28' ' ' ILE . 0.5 OUTLIER -149.16 -91.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.363 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -94.07 134.28 36.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -151.79 84.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 110.036 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.444 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -89.26 -95.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.933 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . 0.444 ' H ' ' HB2' ' A' ' 32' ' ' SER . 1.0 OUTLIER -162.87 69.12 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.258 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -148.59 177.78 26.61 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.424 1.078 . . . . 0.0 110.954 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -89.08 -33.51 17.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 0.727 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 24.7 m95 -90.58 102.93 15.67 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.45 ' O ' ' HA ' ' A' ' 49' ' ' TYR . 3.6 m0 -106.8 168.88 8.88 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -93.65 143.62 26.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -133.72 131.78 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . 0.455 ' HB2' HD12 ' A' ' 29' ' ' LEU . 12.7 ttm180 -114.48 132.68 56.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 110.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.462 ' O ' ' HA2' ' A' ' 45' ' ' GLY . 70.8 m -95.79 132.36 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.614 1.196 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.0 -8.74 57.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -90.93 -79.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 110.418 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.6 p -82.43 -44.66 15.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 110.491 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.462 ' HA2' ' O ' ' A' ' 41' ' ' SER . . . 100.89 17.57 22.73 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.437 1.085 . . . . 0.0 110.951 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -74.19 129.45 37.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 42.3 m -92.69 155.81 17.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.58 1.175 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -174.52 153.96 17.63 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . 0.45 ' HA ' ' O ' ' A' ' 37' ' ' TRP . 24.6 m-85 -103.67 106.06 16.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -117.21 163.57 22.73 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.276 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -84.23 167.15 12.36 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.519 1.8 . . . . 0.0 111.002 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 5.3 t -111.54 43.82 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -112.17 3.23 17.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -138.15 47.92 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.963 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -124.22 148.82 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.479 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -123.18 146.84 50.24 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.188 . . . . 0.0 109.328 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.479 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.2 Cg_endo -103.06 106.24 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.505 1.792 . . . . 0.0 110.989 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . 0.537 HG11 HG21 ' A' ' 5' ' ' VAL . 27.4 m -87.4 173.89 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.159 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 p -118.95 -83.44 0.65 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 110.405 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.431 ' H ' ' HG ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -117.39 165.57 13.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -151.34 141.41 22.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 110.97 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 3.6 m -122.87 129.49 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -94.12 141.21 28.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.287 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -123.58 31.86 5.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -152.27 118.27 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 111.064 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.444 ' OD1' ' HG2' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.41 167.93 10.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.592 1.183 . . . . 0.0 109.257 -179.924 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -163.43 108.05 1.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 110.991 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -78.35 114.56 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -109.75 140.6 43.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -124.87 43.46 3.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.296 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.607 HG22 ' H ' ' A' ' 15' ' ' GLU . 2.2 m -112.97 -162.91 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.388 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.607 ' H ' HG22 ' A' ' 14' ' ' THR . 0.0 OUTLIER -124.09 28.82 6.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 110.342 179.931 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.23 -65.43 1.15 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.88 -167.34 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.5 tp -140.06 -142.76 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.337 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 15.7 p -137.54 147.44 45.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.982 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 17.5 t80 -129.05 141.49 51.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.983 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.0 m170 -106.1 139.59 40.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.56 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HG2' ' OD1' ' A' ' 9' ' ' ASP . 0.0 OUTLIER -74.83 -176.67 2.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.248 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 76.18 2.29 72.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.521 1.138 . . . . 0.0 111.076 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.43 ' HB3' ' H ' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -105.66 -155.15 0.53 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 0.775 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.456 ' HD2' ' HB2' ' A' ' 42' ' ' LEU . 9.8 ptpt -132.65 168.87 17.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -138.84 112.84 8.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.985 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.422 ' OE1' HD13 ' A' ' 42' ' ' LEU . 6.9 mt-30 -99.02 137.97 36.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.498 HG23 ' NE1' ' A' ' 37' ' ' TRP . 18.4 mt -80.1 131.94 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -116.6 -71.1 0.76 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.357 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -92.78 154.76 18.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.6 t -159.4 109.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 68.1 m -117.85 -72.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.953 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.88 -79.93 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.07 92.2 0.08 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -163.91 -81.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 0.8 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.3 m95 -95.7 123.69 39.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 108.036 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.498 ' NE1' HG23 ' A' ' 28' ' ' ILE . 2.1 t-105 -115.76 148.48 39.77 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.589 ' HG3' ' H ' ' A' ' 39' ' ' ALA . 0.7 OUTLIER -80.84 168.87 18.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 110.35 179.939 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.589 ' H ' ' HG3' ' A' ' 38' ' ' GLU . . . -135.1 112.17 10.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.238 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 16.2 ttt85 -133.52 95.22 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -86.86 158.52 19.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.456 ' HB2' ' HD2' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -107.09 -9.84 16.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 17.5 m -75.08 -62.37 1.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.24 -69.35 0.86 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.374 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.66 64.93 0.11 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -112.74 153.69 27.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 0.743 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.5 t -148.96 149.31 30.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.418 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -176.39 -176.96 45.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.967 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.94 112.48 25.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -152.39 159.79 32.2 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.241 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HG2' ' CE2' ' A' ' 54' ' ' TYR . 17.9 Cg_endo -80.5 136.1 10.87 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.5 1.789 . . . . 0.0 110.939 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 1.2 t -95.82 42.49 1.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.962 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -100.24 -11.54 20.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.456 ' CE2' ' HG2' ' A' ' 51' ' ' PRO . 14.1 m-85 -90.61 27.58 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 111.021 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 29.7 m -117.41 154.95 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.78 156.67 72.73 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.249 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -76.15 161.93 34.77 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.509 1.794 . . . . 0.0 110.955 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 44.8 t -105.83 -87.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.422 HG13 ' HA ' ' A' ' 59' ' ' ASP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 25.5 p -132.55 36.2 3.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.5 tp -145.05 113.63 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.469 ' HD2' HG11 ' A' ' 55' ' ' VAL . 8.5 m-85 -100.12 115.64 30.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 11.0 m -95.73 136.92 25.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.84 143.99 25.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.517 HD23 ' CE2' ' A' ' 8' ' ' TYR . 5.5 tp -120.64 -75.35 0.59 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . 0.517 ' CE2' HD23 ' A' ' 7' ' ' LEU . 87.5 m-85 -101.16 140.55 35.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 111.029 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -109.23 -174.86 2.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.601 1.188 . . . . 0.0 109.232 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -157.08 143.55 18.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.46 ' HG2' ' HB3' ' A' ' 19' ' ' SER . 38.7 mt-10 -107.62 133.45 52.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 110.351 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -141.87 173.36 11.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 43.4 mtt-85 -121.78 55.32 1.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -131.14 169.73 15.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -93.53 -11.69 31.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -109.39 24.65 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -170.8 104.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.81 -179.26 4.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.46 ' HB3' ' HG2' ' A' ' 11' ' ' GLU . 0.5 OUTLIER -87.79 116.81 26.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.984 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -92.59 168.55 11.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 31.5 m80 -137.62 139.91 40.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.579 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.17 141.81 57.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.03 17.08 28.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.102 . . . . 0.0 111.01 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -115.03 136.05 53.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.737 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.47 159.66 16.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.563 ' CE2' ' HB3' ' A' ' 39' ' ' ALA . 0.3 OUTLIER -134.75 144.39 47.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 25.4 mm-40 -103.98 137.59 41.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -62.51 139.85 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.658 ' HB2' ' HB2' ' A' ' 39' ' ' ALA . 0.1 OUTLIER -144.1 -81.92 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -89.64 145.05 25.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.18 100.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 110.094 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -82.88 -54.55 5.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -139.04 -77.99 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.095 . . . . 0.0 110.341 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 172.92 95.76 0.1 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.064 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -172.25 -60.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 0.796 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -117.32 150.04 39.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -123.1 136.85 54.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -122.96 122.15 37.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.09 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.658 ' HB2' ' HB2' ' A' ' 29' ' ' LEU . . . -167.71 -157.18 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.243 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 22.6 mmm-85 -125.32 -170.83 2.24 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.3 m -126.16 143.89 50.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.409 1.068 . . . . 0.0 110.031 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.65 -9.93 42.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.242 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -90.71 -40.19 12.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.407 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 8.7 p -129.04 -73.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.417 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.47 53.31 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 0.0 110.956 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -116.03 107.98 15.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 0.757 . . . . 0.0 110.322 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 4.0 t -86.05 140.24 30.44 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.29 -153.98 9.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -124.8 115.54 20.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 5.6 pt -126.52 150.57 71.03 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -83.86 139.39 8.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.577 1.83 . . . . 0.0 111.064 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 99.3 p -106.28 59.0 0.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.979 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -119.66 -17.28 8.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 50.0 m-85 -110.57 44.78 1.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.469 HG11 ' HD2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -117.78 167.43 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -148.54 92.11 4.56 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -72.26 131.76 18.33 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.778 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 33.9 m -111.87 137.93 42.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . 0.422 ' HA ' HG13 ' A' ' 1' ' ' VAL . 2.0 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -89.14 53.19 2.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.427 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.465 HD22 ' HD3' ' A' ' 25' ' ' LYS . 4.1 mp -110.16 127.52 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.652 ' HB2' ' HB3' ' A' ' 26' ' ' PHE . 58.8 m-85 -83.38 -175.86 6.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 111.047 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.541 HG13 HG21 ' A' ' 58' ' ' VAL . 1.7 m -123.49 146.14 29.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.32 87.95 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.423 HD11 HG23 ' A' ' 5' ' ' VAL . 0.0 OUTLIER -105.43 24.62 11.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.108 . . . . 0.0 109.274 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -142.45 111.2 6.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.2 p-10 -99.9 148.23 24.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 109.255 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.632 ' HD1' ' H ' ' A' ' 11' ' ' GLU . 0.2 OUTLIER -146.95 177.66 8.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.632 ' H ' ' HD1' ' A' ' 10' ' ' TYR . 42.9 mt-10 -128.7 156.52 43.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -150.62 147.04 26.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.33 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -122.19 31.43 6.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 0.0 110.238 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.684 HG22 ' H ' ' A' ' 16' ' ' ASP . 85.5 m -115.76 146.98 41.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 110.428 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -78.41 -19.0 54.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.684 ' H ' HG22 ' A' ' 14' ' ' THR . 73.1 m-20 -79.03 -25.91 43.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -108.99 -163.9 0.9 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 7.0 tp -163.93 156.33 17.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.88 151.36 38.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.943 -179.903 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.543 ' HB2' HD13 ' A' ' 50' ' ' ILE . 7.5 m-85 -136.19 152.94 51.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 111.006 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -136.4 167.23 21.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.569 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.464 ' H ' ' HG2' ' A' ' 22' ' ' LYS . 10.5 pttp -72.82 156.98 38.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.595 1.184 . . . . 0.0 109.234 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.34 65.91 1.16 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -169.31 164.76 10.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.465 ' HD3' HD22 ' A' ' 3' ' ' LEU . 11.0 mttt -94.55 -174.09 3.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.412 1.07 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.652 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.5 OUTLIER -147.79 115.98 6.54 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.074 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.27 125.78 50.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.295 -179.918 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.463 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -79.64 141.79 14.85 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.449 1.093 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 8.7 tp -157.74 -55.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.244 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.746 ' HB3' ' H ' ' A' ' 38' ' ' GLU . 49.6 t-20 -93.53 106.95 18.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.8 p -131.75 49.02 2.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.975 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 51.9 p -139.23 42.48 2.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.632 1.208 . . . . 0.0 109.992 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -137.56 -75.98 0.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.263 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 159.31 -84.35 0.13 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.038 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -97.03 -53.85 3.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.2 m-90 -75.36 121.44 22.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.026 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -145.05 177.81 8.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 108.034 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.746 ' H ' ' HB3' ' A' ' 30' ' ' ASN . 9.4 mt-10 -87.2 154.97 20.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.293 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -149.37 114.77 5.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.91 121.39 34.21 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.1 t -88.37 116.27 26.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 0.0 110.038 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 tp -87.26 31.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.3 m -137.03 -63.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.366 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 45.7 m -69.85 -48.19 59.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 99.15 13.06 40.48 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.544 1.152 . . . . 0.0 111.057 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.94 148.27 41.53 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 69.2 p -110.71 174.93 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.419 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 162.68 -168.95 37.77 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 16.5 m-85 -108.08 134.25 51.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.479 0.753 . . . . 0.0 110.99 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.543 HD13 ' HB2' ' A' ' 20' ' ' PHE . 3.8 tp -139.65 101.26 7.31 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.36 89.97 0.8 Allowed 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.555 1.819 . . . . 0.0 111.038 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 3.2 t -144.4 100.58 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.974 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 21.1 m-80 -94.14 12.12 27.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.351 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -94.64 29.62 2.25 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.58 1.175 . . . . 0.0 110.982 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -86.67 135.92 24.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.414 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -117.94 155.35 51.18 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.095 . . . . 0.0 109.318 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.414 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.3 Cg_endo -83.74 114.82 2.06 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.555 1.818 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . 0.541 HG21 HG13 ' A' ' 5' ' ' VAL . 2.4 t -107.39 62.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 4.6 t70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.318 179.948 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.584 HG23 ' H ' ' A' ' 2' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.584 ' H ' HG23 ' A' ' 1' ' ' VAL . 0.0 OUTLIER -122.53 46.49 2.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 110.467 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -110.83 151.84 27.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.633 ' HB2' ' HB2' ' A' ' 26' ' ' PHE . 3.8 m-85 -106.35 139.72 40.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.1 m -114.25 166.7 7.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -151.26 129.43 11.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.448 HD23 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -87.8 -36.42 17.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.254 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -132.58 158.07 43.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -95.41 172.54 8.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -133.74 114.51 13.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -82.15 88.73 6.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.276 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -106.21 144.39 32.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -136.96 36.77 2.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.81 HG22 ' H ' ' A' ' 15' ' ' GLU . 7.2 m -83.35 -158.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.381 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.81 ' H ' HG22 ' A' ' 14' ' ' THR . 8.8 mt-10 -117.03 25.48 10.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -150.32 -51.31 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.52 167.21 19.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.12 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.6 mt -139.1 -178.29 5.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 109.323 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 45.4 m -114.18 130.68 56.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' HE1' ' A' ' 26' ' ' PHE . 51.1 m-85 -113.58 -159.0 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.401 ' H ' ' HB3' ' A' ' 20' ' ' PHE . 0.2 OUTLIER -138.69 141.02 38.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.608 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.99 134.98 50.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 88.97 66.24 1.27 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.48 1.113 . . . . 0.0 110.935 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -144.09 -177.48 5.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.318 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.39 113.89 16.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.359 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.633 ' HB2' ' HB2' ' A' ' 4' ' ' PHE . 33.0 m-85 -106.52 157.34 17.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.3 tp60 -105.99 167.72 9.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 3.3 tp -103.18 140.24 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.082 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.2 tt -136.17 -73.65 0.44 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 36.7 t-20 -85.95 148.19 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 41.2 t -152.57 55.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 110.056 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.1 m -80.71 -107.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.924 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -172.93 69.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.592 1.183 . . . . 0.0 110.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . 0.446 ' H ' ' HE1' ' A' ' 37' ' ' TRP . . . -125.06 -142.0 5.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.468 1.105 . . . . 0.0 111.052 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.93 -46.27 2.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.576 0.81 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.585 ' HB2' ' HD2' ' A' ' 49' ' ' TYR . 0.9 OUTLIER -109.73 128.65 55.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 108.025 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.446 ' HE1' ' H ' ' A' ' 34' ' ' GLY . 35.5 m0 -109.92 172.33 6.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 108.008 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -90.99 155.43 18.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.546 ' HB1' ' HB3' ' A' ' 26' ' ' PHE . . . -149.45 126.41 11.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -98.17 105.5 17.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.83 137.31 41.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 110.008 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -97.19 14.14 26.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 78.6 m -103.1 -55.02 2.49 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.582 1.176 . . . . 0.0 110.413 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 54.4 m -96.56 -40.25 9.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.389 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.88 49.92 2.03 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.54 172.72 12.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.746 . . . . 0.0 110.3 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.521 HG23 ' H ' ' A' ' 39' ' ' ALA . 52.0 m -131.87 148.55 52.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -155.17 148.96 20.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.447 1.092 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . 0.585 ' HD2' ' HB2' ' A' ' 36' ' ' TRP . 4.7 m-85 -74.81 119.43 18.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 111.041 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.3 pt -129.39 142.22 44.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -75.66 144.37 28.08 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.465 1.771 . . . . 0.0 110.977 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.514 ' HA ' ' CG2' ' A' ' 55' ' ' VAL . 3.7 t -95.21 48.0 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.022 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -109.55 -5.52 15.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -128.35 25.62 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.514 ' CG2' ' HA ' ' A' ' 52' ' ' SER . 2.1 t -98.42 160.17 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -157.52 91.28 2.33 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -62.85 130.09 28.24 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.529 1.805 . . . . 0.0 111.024 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 10.9 m -128.8 168.12 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.34 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -99.6 50.56 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.393 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -87.26 128.18 35.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -109.98 143.69 39.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.049 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 6.5 p -97.92 143.34 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.565 1.165 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.422 ' HB3' ' H ' ' A' ' 23' ' ' GLY . . . -86.68 133.03 33.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.095 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.32 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -131.54 154.4 48.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -78.0 152.42 33.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.33 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.506 ' O ' ' HA ' ' A' ' 19' ' ' SER . 12.6 m-85 -102.84 122.38 44.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 111.038 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.11 123.58 34.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -148.83 134.4 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.619 ' HA ' ' HE ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -122.5 55.1 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -133.41 170.36 15.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -88.64 5.62 42.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -97.16 -64.2 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.88 156.83 18.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.275 -179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.9 mp -125.0 165.27 18.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.506 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 0.3 OUTLIER -79.09 144.09 34.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.003 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -115.55 -175.12 2.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.32 130.84 37.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.511 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.31 153.24 31.91 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.905 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.422 ' H ' ' HB3' ' A' ' 6' ' ' ALA . . . 122.1 -41.63 1.81 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.488 1.118 . . . . 0.0 110.958 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -79.6 -179.68 7.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 110.245 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.84 -175.52 2.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -142.89 138.5 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -80.21 164.97 22.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.234 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 tt -117.23 107.45 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.36 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.1 mp -126.45 -86.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.577 ' HB2' ' HB2' ' A' ' 38' ' ' GLU . 4.0 t-20 -55.78 132.9 50.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.161 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.4 94.22 1.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.997 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.476 ' HB3' ' H ' ' A' ' 33' ' ' GLU . 0.1 OUTLIER -123.36 -91.22 0.55 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.566 1.166 . . . . 0.0 109.992 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . 0.476 ' H ' ' HB3' ' A' ' 32' ' ' SER . 0.1 OUTLIER -118.76 -63.5 1.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 152.86 92.82 0.09 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -163.55 -71.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.339 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 27.9 m0 -120.15 106.27 11.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.137 . . . . 0.0 107.959 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -105.2 167.42 9.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.164 . . . . 0.0 108.005 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.577 ' HB2' ' HB2' ' A' ' 30' ' ' ASN . 3.0 tt0 -92.14 127.25 37.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.404 1.065 . . . . 0.0 110.288 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -95.16 115.5 27.51 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.441 1.088 . . . . 0.0 109.271 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -137.18 106.21 5.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 110.253 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.5 p -92.39 151.07 20.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.948 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -105.61 27.47 8.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 28.9 m -125.55 -51.39 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -105.44 -73.34 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 110.431 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.52 63.31 0.2 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -116.29 163.35 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 0.795 . . . . 0.0 110.317 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 10.7 t -146.88 154.16 40.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.16 . . . . 0.0 110.447 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.47 -161.8 20.53 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . 0.508 ' O ' HG23 ' A' ' 50' ' ' ILE . 48.8 m-85 -135.59 95.99 3.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 0.729 . . . . 0.0 111.015 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.508 HG23 ' O ' ' A' ' 49' ' ' TYR . 1.4 pt -157.41 150.51 18.56 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -61.65 146.76 96.55 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 16.5 t -130.2 41.43 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.009 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 31.3 t30 -101.44 28.69 5.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -114.24 22.64 13.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 111.065 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 33.9 m -87.64 -168.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -147.97 155.73 44.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -78.24 120.06 4.81 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t -95.61 -78.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.226 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 10.2 t70 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.105 . . . . 0.0 109.249 -179.885 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.407 ' HB ' ' H ' ' A' ' 2' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.407 ' H ' ' HB ' ' A' ' 1' ' ' VAL . 81.6 p -115.99 30.89 7.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.359 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 30.6 mt -111.14 142.08 43.8 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.548 1.155 . . . . 0.0 109.372 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -124.03 172.27 9.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 p -148.52 118.96 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.138 . . . . 0.0 109.242 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.6 ' HA ' HG12 ' A' ' 55' ' ' VAL . . . -81.07 129.59 34.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 70.6 mt -96.68 -12.04 24.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -145.13 135.74 24.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.964 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.49 ' CB ' ' HA ' ' A' ' 21' ' ' HIS . 21.7 p-10 -92.35 154.62 18.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -141.34 127.64 19.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.8 mp0 -91.5 158.53 16.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -128.8 -162.13 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.29 48.97 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -128.49 169.79 13.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.371 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -86.04 -38.89 17.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.23 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -71.06 -68.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.088 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.416 ' HB3' ' H ' ' A' ' 49' ' ' TYR . 4.7 p-10 -84.33 143.65 29.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.3 -159.98 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -94.11 156.04 16.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.47 ' O ' ' HB2' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -134.52 137.35 43.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.49 ' HA ' ' CB ' ' A' ' 9' ' ' ASP . 1.8 m80 -106.72 167.88 9.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 109.604 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.56 147.63 27.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.592 1.182 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.73 49.96 2.61 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -131.59 175.93 8.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 0.777 . . . . 0.0 110.279 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.44 ' HB3' HD12 ' A' ' 42' ' ' LEU . 1.9 mttt -105.88 159.92 15.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 64.1 m-85 -147.45 143.84 28.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.546 1.154 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.41 ' HB2' ' HB3' ' A' ' 40' ' ' ARG . 0.0 OUTLIER -137.66 137.06 38.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.245 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.5 tp -78.47 137.17 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.755 HD11 ' HD2' ' A' ' 40' ' ' ARG . 18.6 mt -138.28 -64.29 0.53 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.348 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -86.88 161.14 18.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . 0.515 ' HA ' ' HE1' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -157.55 77.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.983 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.451 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 0.7 OUTLIER -80.7 -92.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.591 1.182 . . . . 0.0 109.993 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . 0.451 ' H ' ' HB2' ' A' ' 32' ' ' SER . 0.6 OUTLIER -119.49 -63.92 1.33 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.358 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 155.04 92.09 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 111.015 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -168.49 -76.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 0.816 . . . . 0.0 109.273 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 9.2 m0 -108.83 105.62 15.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 108.036 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.515 ' HE1' ' HA ' ' A' ' 31' ' ' SER . 0.1 OUTLIER -98.79 164.66 12.13 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -77.84 171.28 15.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 110.244 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -139.14 117.31 11.83 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . 0.755 ' HD2' HD11 ' A' ' 29' ' ' LEU . 0.0 OUTLIER -126.88 105.57 8.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.288 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.462 ' HB3' ' H ' ' A' ' 45' ' ' GLY . 34.7 t -83.54 151.0 25.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.981 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.44 HD12 ' HB3' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -85.97 5.22 34.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.8 m -118.01 -77.33 0.57 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.14 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 21.0 m -74.68 -67.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.462 ' H ' ' HB3' ' A' ' 41' ' ' SER . . . 102.86 14.74 26.14 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -70.61 105.14 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 0.784 . . . . 0.0 110.302 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.7 t -80.6 154.97 27.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.393 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -163.64 175.91 39.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.929 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . 0.416 ' H ' ' HB3' ' A' ' 17' ' ' ASP . 35.5 m-85 -109.25 89.09 2.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 0.0 110.984 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.424 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.0 OUTLIER -136.84 151.05 71.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.2 Cg_endo -82.99 106.81 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.534 1.807 . . . . 0.0 111.028 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.452 ' O ' HG22 ' A' ' 55' ' ' VAL . 9.3 t -102.33 37.52 1.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.995 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 42.4 t30 -91.35 8.97 33.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -97.8 15.31 24.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.067 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.6 HG12 ' HA ' ' A' ' 6' ' ' ALA . 22.1 m -113.29 168.47 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -140.13 108.01 6.84 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -64.7 154.84 70.39 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.447 1.761 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 50.1 t -77.54 125.5 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 109.228 -179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 82.2 m-20 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.959 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.593 ' HB ' HD13 ' A' ' 3' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 p -77.12 67.0 3.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.387 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.593 HD13 ' HB ' ' A' ' 1' ' ' VAL . 4.2 mp -101.87 156.73 17.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -108.86 153.96 22.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 24' ' ' GLU . 1.7 m -133.43 152.77 35.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.64 176.46 8.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.633 ' HB2' ' HB3' ' A' ' 54' ' ' TYR . 5.7 tp -99.15 -55.8 2.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -153.36 171.15 19.06 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.127 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -92.08 150.06 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -129.63 164.77 23.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -108.27 125.21 51.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.271 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -153.09 157.02 39.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -139.06 51.62 1.79 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 26.6 p -132.24 -178.56 4.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.439 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -95.8 -17.85 20.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -95.99 15.84 19.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -169.74 121.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.9 mt -111.82 -176.23 2.88 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.44 127.93 37.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -118.04 -177.94 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -153.0 149.59 28.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.608 1.193 . . . . 0.0 109.538 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.4 ' HZ2' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -84.57 149.05 26.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.74 11.22 60.75 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.642 ' O ' HG12 ' A' ' 5' ' ' VAL . 0.1 OUTLIER -98.22 161.63 13.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 0.747 . . . . 0.0 110.264 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.71 174.85 7.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.455 ' CZ ' ' HB3' ' A' ' 39' ' ' ALA . 4.8 t80 -164.94 115.46 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -79.89 153.86 28.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.233 -179.916 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pt -81.9 126.45 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.407 ' HB3' ' O ' ' A' ' 38' ' ' GLU . 0.4 OUTLIER -132.82 -65.34 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -87.36 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.65 77.45 0.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.026 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -93.52 -82.82 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -138.6 -71.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -175.0 97.07 0.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.491 1.119 . . . . 0.0 111.014 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.611 ' HB3' ' CD1' ' A' ' 36' ' ' TRP . 2.9 m-20 -157.19 -87.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.611 ' CD1' ' HB3' ' A' ' 35' ' ' ASP . 1.4 m95 -118.65 173.78 6.66 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -144.59 131.26 20.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.072 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.407 ' O ' ' HB3' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -129.16 127.99 42.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.455 ' HB3' ' CZ ' ' A' ' 26' ' ' PHE . . . -163.91 -159.29 0.49 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 26.0 mtm-85 -136.62 -166.76 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.9 m -135.5 165.49 25.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.938 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 2.5 mp -104.22 21.6 16.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 20.0 m -111.55 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.31 -56.69 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.389 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 108.5 69.89 0.67 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.421 1.076 . . . . 0.0 111.004 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -117.77 126.94 53.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 0.0 110.305 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 3.5 t -111.3 122.06 46.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 110.357 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -150.53 -172.5 19.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -118.63 121.8 41.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 0.0 110.94 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.552 ' HB ' ' HD2' ' A' ' 51' ' ' PRO . 1.1 pp -137.91 174.64 4.08 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.552 ' HD2' ' HB ' ' A' ' 50' ' ' ILE . 18.4 Cg_endo -88.81 156.18 6.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.594 1.839 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 80.1 p -107.51 32.5 4.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.962 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -100.02 -13.58 19.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.633 ' HB3' ' HB2' ' A' ' 7' ' ' LEU . 78.0 m-85 -109.39 41.43 1.65 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.994 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.7 m -88.77 167.88 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -150.44 114.83 3.3 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -92.45 91.98 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.527 1.804 . . . . 0.0 110.947 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . 0.412 HG22 ' H ' ' A' ' 58' ' ' VAL . 0.9 OUTLIER -89.86 164.55 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 7.9 t70 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.272 -179.992 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.459 ' HB ' ' H ' ' A' ' 2' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.459 ' H ' ' HB ' ' A' ' 1' ' ' VAL . 36.4 p -109.63 63.88 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.461 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -90.94 149.44 21.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -133.63 151.1 51.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 4.9 p -112.74 165.39 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -107.18 133.66 51.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.79 -54.78 2.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -99.05 120.97 40.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.59 1.181 . . . . 0.0 110.998 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -86.44 169.13 13.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -148.8 143.07 26.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -118.76 148.37 42.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -156.3 157.68 36.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -120.91 33.63 5.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.912 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 m -103.84 171.03 7.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.66 3.63 53.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -103.62 -77.61 0.57 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.32 142.71 58.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -110.88 155.9 21.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.3 t -90.21 130.18 36.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -124.86 168.95 12.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 76.1 m80 -130.0 172.97 11.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.684 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -78.5 158.86 28.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 75.53 41.46 29.74 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.465 1.103 . . . . 0.0 111.033 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.491 ' HG2' ' OG ' ' A' ' 41' ' ' SER . 0.3 OUTLIER -124.01 144.67 49.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.297 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -82.96 122.68 28.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . 0.586 ' CD2' ' HB1' ' A' ' 39' ' ' ALA . 19.6 m-85 -122.55 139.14 54.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.47 174.3 6.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.1 pp -114.72 151.1 16.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 2.4 mt -136.88 -96.02 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -106.4 128.85 54.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.2 m -129.88 63.2 1.54 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.958 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.17 50.52 1.62 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.026 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -137.95 -77.91 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -146.48 -140.63 3.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.577 1.173 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -91.2 -22.81 20.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.297 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -101.57 120.97 41.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.569 1.168 . . . . 0.0 107.99 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -126.17 -159.75 0.93 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 107.997 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -82.18 164.96 20.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.362 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.586 ' HB1' ' CD2' ' A' ' 26' ' ' PHE . . . -162.89 103.29 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.99 148.08 22.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.491 ' OG ' ' HG2' ' A' ' 24' ' ' GLU . 0.9 OUTLIER -130.59 153.34 48.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.97 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -94.16 8.22 42.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.8 m -92.2 -76.3 0.46 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.361 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 30.9 p -82.44 -48.71 10.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 98.8 22.55 13.46 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.531 1.144 . . . . 0.0 110.955 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.2 131.05 56.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 0.758 . . . . 0.0 110.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 14.6 p -89.73 143.31 26.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 110.377 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -133.11 165.47 23.99 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.436 1.085 . . . . 0.0 110.956 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -112.41 96.48 6.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 0.792 . . . . 0.0 111.049 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -144.0 147.48 38.19 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -69.99 127.25 14.15 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.494 1.786 . . . . 0.0 110.969 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.44 ' O ' HG22 ' A' ' 55' ' ' VAL . 0.5 OUTLIER -136.9 44.05 2.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -91.86 -0.99 57.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -109.73 34.46 3.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.426 1.079 . . . . 0.0 110.916 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.44 HG22 ' O ' ' A' ' 52' ' ' SER . 11.5 m -100.63 172.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -122.29 165.2 21.82 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -89.68 148.84 5.05 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.82 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -95.97 -64.6 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m -122.59 65.07 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 110.337 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.72 135.35 1.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.0 m-85 -131.62 127.06 36.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 10.0 p -73.04 159.1 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.411 ' HB3' ' HA ' ' A' ' 22' ' ' LYS . . . -98.21 119.96 37.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -74.23 -67.51 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 109.329 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -146.16 155.84 43.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -102.04 167.62 9.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -127.62 127.29 43.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.471 ' HA ' ' HB3' ' A' ' 19' ' ' SER . 0.1 OUTLIER -76.66 134.33 39.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 110.394 179.901 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -145.79 140.18 26.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -112.72 2.9 16.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.4 p -86.23 174.88 8.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -96.9 -12.29 23.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.596 1.185 . . . . 0.0 110.273 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 21.9 t0 -66.88 -47.42 71.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.45 149.26 43.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.47 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.471 ' HB3' ' HA ' ' A' ' 11' ' ' GLU . 0.0 OUTLIER -102.36 118.42 36.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.046 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -87.06 -166.42 1.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.392 1.057 . . . . 0.0 110.997 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.8 t-80 -154.75 139.35 16.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 109.603 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 6' ' ' ALA . 3.1 pttm -75.67 167.16 22.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.16 1.39 72.54 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.488 ' OE2' ' HB ' ' A' ' 43' ' ' THR . 3.5 mt-10 -100.13 -167.46 1.45 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 0.7 . . . . 0.0 110.287 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.7 ptpt -112.07 160.6 17.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -129.76 125.51 36.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -103.54 117.83 35.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.276 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 10.2 tt -66.07 137.92 23.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 6.3 tp -145.14 -72.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -95.59 120.69 36.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . 0.507 ' HA ' ' NE1' ' A' ' 37' ' ' TRP . 0.3 OUTLIER -165.96 84.6 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.977 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.44 -87.66 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -78.79 -96.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . 171.77 120.71 0.56 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.487 ' HB3' ' H ' ' A' ' 36' ' ' TRP . 5.2 t70 176.28 -83.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 0.746 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.487 ' H ' ' HB3' ' A' ' 35' ' ' ASP . 46.9 m0 -117.34 131.23 56.83 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.507 ' NE1' ' HA ' ' A' ' 31' ' ' SER . 12.0 m0 -122.72 145.16 48.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.9 mt-10 -79.54 168.27 19.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.542 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -145.95 103.5 3.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.922 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.4 ttt-85 -109.69 149.04 30.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.241 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.38 150.41 47.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 15.3 tp -92.82 -3.35 54.84 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.488 ' HB ' ' OE2' ' A' ' 24' ' ' GLU . 3.2 m -87.14 -54.2 4.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.18 -58.38 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.404 -179.918 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 101.87 21.74 10.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 13.7 mp0 -111.73 144.11 41.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 0.77 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.542 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 11.0 t -114.59 144.81 42.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.11 158.17 24.17 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.49 1.119 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -92.38 96.77 10.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.412 ' HA ' ' HD3' ' A' ' 51' ' ' PRO . 1.1 pt -137.11 153.78 75.36 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.238 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 50' ' ' ILE . 18.5 Cg_endo -85.64 105.99 0.88 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.532 1.806 . . . . 0.0 111.052 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.5 49.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -90.87 6.98 42.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.295 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -124.2 39.18 4.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.2 m -76.54 172.47 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.082 . . . . 0.0 109.232 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -141.92 127.47 10.73 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -72.63 144.65 40.2 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 28.2 m -88.57 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.987 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.9 t . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.9 m -121.9 84.62 2.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.413 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.59 126.35 22.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -93.87 -171.53 2.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -142.09 127.23 17.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -75.51 165.98 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.234 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.639 HD13 ' HB3' ' A' ' 54' ' ' TYR . 0.5 OUTLIER -85.08 -75.59 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . 0.545 ' HA ' ' HG3' ' A' ' 22' ' ' LYS . 1.5 m-85 -149.72 -171.2 3.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.926 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 47.1 m-20 -73.95 148.1 42.47 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -116.25 -170.22 1.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -135.94 109.73 8.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.593 1.183 . . . . 0.0 110.299 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.93 125.04 36.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.4 ptm180 -128.6 -3.68 5.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.281 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.92 -177.86 3.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.11 . . . . 0.0 110.391 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -121.21 49.74 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 110.301 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -138.08 -68.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.603 1.189 . . . . 0.0 109.245 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 31.5 p-10 -82.67 -170.34 2.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.447 HD23 ' HA ' ' A' ' 18' ' ' LEU . 6.3 mt -139.03 -175.66 4.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 91.5 p -103.66 146.95 27.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 110.02 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -113.41 159.87 19.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 4.8 m80 -111.41 152.84 26.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.527 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.545 ' HG3' ' HA ' ' A' ' 8' ' ' TYR . 0.0 OUTLIER -67.41 134.26 51.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.93 66.47 2.36 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.046 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -123.17 -165.29 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 30.6 mmtt -104.38 137.69 41.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -133.78 99.94 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.912 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -93.89 149.35 21.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 110.258 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.506 HG13 ' H ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -111.83 157.27 12.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.418 1.074 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.506 ' H ' HG13 ' A' ' 28' ' ' ILE . 0.3 OUTLIER -168.87 -62.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -74.29 133.24 42.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.359 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.8 p -167.51 81.66 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.388 1.055 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.95 -70.43 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.973 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 14.7 mt-10 -120.23 -118.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -147.07 104.52 0.29 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.517 1.135 . . . . 0.0 111.055 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -163.41 -79.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 36.0 m0 -126.02 150.52 48.04 Favored 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.4 m-90 -121.69 141.21 51.38 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -82.06 127.46 33.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.226 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -119.89 82.57 1.91 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.26 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.11 129.92 39.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.363 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.7 t -91.66 141.15 29.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.4 pp -99.94 13.68 33.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 -81.65 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.419 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -80.42 -46.11 16.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.37 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 95.22 48.25 2.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 110.948 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . 0.42 ' HB2' HD12 ' A' ' 18' ' ' LEU . 6.5 pt-20 -99.39 131.96 45.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.4 t -97.64 146.68 25.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.477 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -173.58 163.45 34.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 58.3 m-85 -127.2 116.94 21.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 0.756 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -142.76 141.62 20.6 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -68.05 116.29 4.25 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.539 1.81 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -99.82 70.35 1.62 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 0.0 110.016 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -102.83 -4.74 24.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.639 ' HB3' HD13 ' A' ' 7' ' ' LEU . 7.4 m-85 -118.69 57.06 0.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -125.03 179.54 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.237 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.407 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . . . -129.52 147.69 66.26 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.33 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 56' ' ' ALA . 18.0 Cg_endo -87.97 88.47 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.573 1.828 . . . . 0.0 110.937 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 30.8 m -107.58 147.03 13.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 71.9 p -108.88 51.17 0.75 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.3 -179.897 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 12.7 mt -93.5 -174.67 3.56 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.579 1.174 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -134.73 -179.18 5.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.576 1.172 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 5.9 p -134.01 135.69 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -122.93 120.69 34.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 0.0 109.358 179.902 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.437 HD23 ' HD3' ' A' ' 22' ' ' LYS . 29.4 mt -123.21 33.67 5.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -150.71 107.47 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 111.047 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.443 ' HB3' ' O ' ' A' ' 20' ' ' PHE . 0.5 OUTLIER -98.5 171.63 8.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.158 . . . . 0.0 109.298 -179.961 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -146.21 152.53 39.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.982 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -89.67 123.88 34.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -105.31 124.22 49.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.38 0.64 27.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -94.78 -176.98 4.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -110.06 4.11 20.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.357 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.2 t0 -81.9 -60.36 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -107.81 162.87 13.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.49 -174.45 2.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 t -87.39 151.97 22.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.991 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.443 ' O ' ' HB3' ' A' ' 9' ' ' ASP . 0.2 OUTLIER -143.68 143.85 31.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.961 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -105.89 145.46 31.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.6 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.437 ' HD3' HD23 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -71.32 169.41 15.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.22 48.21 3.12 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' HG2' ' OG1' ' A' ' 43' ' ' THR . 0.2 OUTLIER -155.31 158.74 39.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 0.753 . . . . 0.0 110.32 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.29 139.27 34.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.939 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -115.71 169.06 9.49 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -125.7 121.79 34.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 110.348 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -76.46 124.22 34.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.5 -64.71 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.215 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -83.01 143.11 30.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -163.11 52.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.407 ' HB2' ' H ' ' A' ' 33' ' ' GLU . 2.1 m -79.72 -95.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.051 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . 0.426 ' HB3' ' H ' ' A' ' 34' ' ' GLY . 1.3 tt0 -90.94 -91.33 0.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.082 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . 0.426 ' H ' ' HB3' ' A' ' 33' ' ' GLU . . . 165.5 98.57 0.13 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.504 1.128 . . . . 0.0 110.983 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -174.55 -51.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 0.778 . . . . 0.0 109.347 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 1.8 m0 -128.64 131.47 48.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 108.078 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.496 ' HZ3' ' HA ' ' A' ' 53' ' ' ASN . 19.8 m0 -133.93 165.71 24.38 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -81.49 166.25 20.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.365 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -144.36 85.88 1.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.443 1.089 . . . . 0.0 109.306 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 8.2 ttt180 -101.66 106.13 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.6 m -96.79 119.79 35.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.413 1.07 . . . . 0.0 109.996 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.1 mt -92.24 6.49 46.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.514 ' OG1' ' HG2' ' A' ' 24' ' ' GLU . 2.0 p -93.47 -54.49 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 0.0 110.458 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.1 m -93.13 -65.22 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 110.416 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 120.69 54.65 0.24 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -141.54 145.82 35.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.334 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.4 t -112.92 177.62 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.437 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 159.4 174.04 28.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 110.958 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -116.78 118.5 32.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 111.009 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -151.32 140.73 13.92 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -65.14 103.09 0.48 Allowed 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.477 1.777 . . . . 0.0 111.016 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -96.56 42.95 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.001 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . 0.496 ' HA ' ' HZ3' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -86.02 -1.11 57.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -96.35 23.08 7.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 111.048 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.6 m -81.3 166.78 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -138.96 157.64 71.16 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -82.65 111.76 2.06 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.508 1.794 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 1.7 t -89.51 140.89 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.292 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.418 HG21 HD13 ' A' ' 28' ' ' ILE . 4.1 m -108.17 44.0 1.16 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.407 1.067 . . . . 0.0 110.41 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 21.9 mt -92.36 139.55 30.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -140.09 133.62 30.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 110.986 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.8 t -98.81 165.47 2.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 109.345 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -89.7 158.41 17.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.41 HD23 ' N ' ' A' ' 8' ' ' TYR . 3.3 tt -121.02 -72.72 0.68 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . 0.41 ' N ' HD23 ' A' ' 7' ' ' LEU . 1.3 t80 -90.18 154.11 20.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.077 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -92.92 136.77 32.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.593 ' O ' ' HA ' ' A' ' 19' ' ' SER . 46.7 m-85 -120.77 108.24 13.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.048 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.7 mt-10 -77.4 134.55 38.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.226 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -164.6 165.43 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.6 ptt85 -151.3 24.42 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.383 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -84.3 164.73 18.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.482 1.114 . . . . 0.0 110.432 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 27.7 tt0 -76.25 -24.72 54.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -87.91 -75.62 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.23 168.0 18.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -141.0 -170.49 3.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.39 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.593 ' HA ' ' O ' ' A' ' 10' ' ' TYR . 87.8 p -109.86 111.12 22.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.764 ' CD2' HD13 ' A' ' 50' ' ' ILE . 46.2 m-85 -100.93 131.22 46.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 47.6 m-70 -115.04 156.81 24.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.539 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -67.97 142.95 55.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 108.42 -14.22 36.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.449 1.093 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -97.7 160.08 14.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 0.753 . . . . 0.0 110.294 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.51 163.25 33.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' PHE . . . . . . . . . . . . . 14.9 p90 -151.11 153.62 35.39 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.532 1.145 . . . . 0.0 111.082 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.513 ' NE2' HD22 ' A' ' 42' ' ' LEU . 0.0 OUTLIER -100.9 143.33 31.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 -179.923 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.418 HD13 HG21 ' A' ' 2' ' ' THR . 7.2 pt -67.87 151.18 10.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -143.23 -79.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -68.58 157.46 36.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 66.6 m -162.4 75.03 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 58.2 p -97.57 20.79 11.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.96 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 59.3 91.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.636 1.21 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -167.75 -158.71 12.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -116.21 -3.07 12.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 109.273 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.595 ' HE3' ' HB3' ' A' ' 49' ' ' TYR . 11.0 m95 -108.86 88.73 2.8 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.471 ' CE3' ' HB2' ' A' ' 52' ' ' SER . 3.6 m0 -91.73 149.59 21.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 108.024 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -75.12 162.19 28.73 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.613 ' O ' ' HA ' ' A' ' 47' ' ' THR . . . -139.08 119.39 13.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.338 179.904 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.32 127.06 54.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.414 ' HB2' ' H ' ' A' ' 46' ' ' GLU . 0.3 OUTLIER -94.41 119.87 33.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.513 HD22 ' NE2' ' A' ' 27' ' ' GLN . 2.3 tp -82.98 -3.86 57.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 72.6 m -89.49 -81.12 0.29 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 60.5 m -90.48 -67.83 0.82 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 140.73 71.49 0.04 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . 0.414 ' H ' ' HB2' ' A' ' 41' ' ' SER . 65.1 mt-10 -122.76 119.73 31.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.555 0.797 . . . . 0.0 110.301 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.613 ' HA ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -121.66 160.29 24.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.438 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 165.24 174.49 34.94 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' TYR . . . . . 0.595 ' HB3' ' HE3' ' A' ' 36' ' ' TRP . 17.8 m-85 -88.11 138.13 31.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 0.755 . . . . 0.0 110.944 -179.92 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.764 HD13 ' CD2' ' A' ' 20' ' ' PHE . 1.5 tp -165.97 125.27 1.17 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.437 ' HD2' HG13 ' A' ' 50' ' ' ILE . 18.3 Cg_endo -70.44 133.72 24.94 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.581 1.832 . . . . 0.0 111.015 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.471 ' HB2' ' CE3' ' A' ' 37' ' ' TRP . 1.2 m -86.75 28.92 0.83 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 110.032 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -94.29 3.61 54.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.348 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -138.55 50.62 1.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 28.5 m -127.87 -163.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -158.43 102.88 1.67 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.42 1.075 . . . . 0.0 109.374 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -77.02 -171.48 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.512 1.796 . . . . 0.0 111.037 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' VAL . . . . . . . . . . . . . 3.0 t -82.33 112.65 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 stop_ save_