data_1v66_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 1v66 _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 ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . 0.441 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.9 OUTLIER -63.5 -38.91 92.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mt -59.17 -42.31 90.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.18 -51.0 68.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -59.94 -41.23 91.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.267 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.451 ' CE ' ' HA ' ' A' ' 58' ' ' LYS . 85.7 mtp -65.56 -46.14 80.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.589 ' CG2' ' CD1' ' A' ' 57' ' ' ILE . 17.6 t -63.14 -36.77 77.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' MET . . . . . 0.47 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 3.0 mtt -63.74 -10.98 22.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.985 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 21.9 t -102.05 4.84 40.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.036 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.445 ' CD1' ' CD1' ' A' ' 22' ' ' LEU . 88.5 mt -89.18 148.44 23.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.447 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 7.7 ptm180 -90.49 171.25 9.55 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.331 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 82.7 t -52.95 -46.13 52.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -42.54 86.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -65.71 -44.83 84.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.447 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.3 mm? -56.56 -38.41 71.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 24' ' ' GLY . 5.0 mt-30 -58.45 -34.47 70.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.458 ' CG1' HD13 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -72.8 -42.92 61.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.445 ' CD1' ' CD1' ' A' ' 14' ' ' LEU . 29.2 mt -59.3 -46.78 87.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' GLY . 3.9 mt -75.52 -47.23 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . 0.401 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -56.16 -44.18 88.8 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.411 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 30.8 t80 -74.0 -14.79 61.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.999 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.7 -12.36 18.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.45 -32.96 5.78 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 0.0 111.025 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.7 mmp_? -44.99 155.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.771 . . . . 0.0 110.302 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -78.45 145.09 35.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -129.27 112.18 13.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.6 t-80 -173.47 105.98 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.588 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 153.7 -169.85 32.38 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -74.36 178.82 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 18.7 ttpt -66.28 -45.45 80.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.3 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 19.6 t60 -57.84 -44.06 86.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.634 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -64.71 -44.03 91.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 41.8 mt -68.02 -44.17 77.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.47 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 2.4 mm? -58.48 -45.92 87.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.5 m -59.18 -37.21 76.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.435 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -69.63 -42.09 74.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.419 1.074 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.03 -41.32 82.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.1 -46.78 87.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 3.7 m170 -59.32 -29.88 67.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.8 mt -67.01 -35.96 81.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mt -67.42 -46.33 73.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.33 -27.95 61.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.16 -4.85 57.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 81.62 108.85 0.37 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -127.03 127.03 44.11 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -42.6 163.75 0.13 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -5.48 16.84 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.504 1.791 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.99 -43.8 86.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 12.1 t -73.86 -34.68 40.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -59.88 -34.53 73.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 25.8 mmm -69.45 -40.25 77.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -61.9 -31.9 72.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.589 ' CD1' ' CG2' ' A' ' 11' ' ' VAL . 88.5 mt -67.11 -38.73 81.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.344 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.451 ' HA ' ' CE ' ' A' ' 10' ' ' MET . 45.5 mttt -69.95 -42.0 73.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -67.66 -44.43 77.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.458 HD13 ' CG1' ' A' ' 21' ' ' VAL . 10.9 mt -61.25 -48.65 80.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 71.5 t80 -67.67 -39.74 84.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.5 mtp180 -54.7 -58.7 6.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 70.4 mtp180 -53.34 -21.06 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 65' ' ' PHE . 3.2 mtp180 -104.57 18.43 22.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -72.83 -43.04 63.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.166 . . . . 0.0 110.257 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 41.5 mt -59.82 -39.79 86.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.29 -50.17 74.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -61.52 -40.9 96.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.3 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.408 ' CE ' ' HG3' ' A' ' 58' ' ' LYS . 1.1 mmm -69.6 -45.94 67.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.959 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.463 ' CG2' HG21 ' A' ' 57' ' ' ILE . 9.1 t -63.63 -39.18 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.254 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mmm -57.1 -36.57 70.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.974 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' SER . . . . . 0.438 ' O ' ' NH1' ' A' ' 64' ' ' ARG . 0.6 OUTLIER -66.05 -39.66 90.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 0.0 110.018 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.414 HD22 ' N ' ' A' ' 61' ' ' TYR . 76.2 mt -45.43 148.87 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.22 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.8 mtp-105 -92.33 -176.95 4.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 88.8 t -59.68 -46.83 92.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.87 -41.32 82.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 -179.896 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.423 ' N ' ' OE1' ' A' ' 18' ' ' GLU . 1.8 mp0 -67.16 -46.32 74.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.456 HD12 ' CD2' ' A' ' 38' ' ' LEU . 2.9 mt -62.79 -34.38 77.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -57.94 -51.13 70.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -67.02 -36.0 76.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -57.86 -41.63 82.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 3.1 mt -74.8 -38.21 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.38 -38.86 97.05 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.52 1.137 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -69.43 -38.0 77.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . 0.465 ' CB ' HD13 ' A' ' 44' ' ' LEU . . . -87.42 -3.73 59.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.76 -32.2 4.92 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.82 142.5 0.2 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 0.768 . . . . 0.0 110.282 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -73.8 133.88 43.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.463 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -109.73 -151.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.463 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.3 t-80 64.71 105.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.644 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 158.05 -158.3 29.02 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.26 152.35 39.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.471 ' CE ' HD21 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -64.26 -40.51 96.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.254 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -59.72 -43.84 94.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.616 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -65.47 -47.2 76.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 16.2 mt -62.53 -36.0 81.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.471 HD21 ' CE ' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.82 -50.34 74.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 4.8 m -59.76 -36.14 76.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.353 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -65.57 -41.78 92.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.92 -41.4 78.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.4 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -68.14 -43.87 77.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.077 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.1 m170 -63.63 -28.9 70.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.465 HD13 ' CB ' ' A' ' 26' ' ' ALA . 3.3 mt -63.48 -37.47 87.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.2 mt -64.89 -46.18 82.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -26.54 60.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.414 1.071 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.89 10.5 15.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.08 100.32 0.17 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.07 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 17.8 p -101.13 123.56 45.46 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 2.2 m -52.92 161.71 1.15 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.08 . . . . 0.0 110.048 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -25.86 11.46 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.495 1.787 . . . . 0.0 110.983 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.48 -40.95 93.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.102 . . . . 0.0 109.318 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 11.5 t -74.77 -29.07 22.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.325 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 10.7 mt-30 -59.99 -43.31 95.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.413 1.07 . . . . 0.0 110.32 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 7.0 mmm -67.3 -35.45 79.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -61.94 -27.86 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.09 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.463 HG21 ' CG2' ' A' ' 11' ' ' VAL . 52.4 mt -66.07 -39.61 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.408 ' HG3' ' CE ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -69.91 -41.88 74.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.27 -47.93 77.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.276 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 26.1 mt -64.9 -43.05 94.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . 0.414 ' N ' HD22 ' A' ' 14' ' ' LEU . 61.6 t80 -64.06 -38.53 91.39 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.423 1.077 . . . . 0.0 111.032 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 31.4 mtt180 -61.67 -45.39 94.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.387 1.055 . . . . 0.0 110.257 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -44.52 -49.56 9.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.438 ' NH1' ' O ' ' A' ' 13' ' ' SER . 11.2 mtp180 -44.95 -31.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 110.959 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -68.83 -46.83 67.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -59.55 -39.03 82.66 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.555 1.16 . . . . 0.0 109.287 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -51.0 71.71 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -64.64 -44.25 91.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.431 ' CE ' ' HA ' ' A' ' 58' ' ' LYS . 2.3 mmm -60.5 -46.07 91.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.453 ' CG2' HD12 ' A' ' 57' ' ' ILE . 3.3 t -67.67 -37.85 79.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.248 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.29 -12.02 47.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.97 -14.22 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.17 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 49.1 mt -67.66 159.05 30.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.96 -176.17 6.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 110.264 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.439 ' CG2' ' HG3' ' A' ' 34' ' ' LYS . 94.4 t -66.86 -46.68 84.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.54 -42.7 99.7 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.947 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -60.38 -38.81 85.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.0 mt -67.37 -33.69 75.75 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -63.96 -31.7 72.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 10.7 t -66.4 -46.21 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.422 ' CD2' HG22 ' A' ' 11' ' ' VAL . 6.1 mp -58.89 -41.42 87.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.6 mt -74.63 -40.74 61.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.89 -46.05 92.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -72.21 -25.9 61.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 0.743 . . . . 0.0 111.004 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -88.46 -11.65 45.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 93.13 -31.84 6.05 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 23.6 mmt180 -44.12 139.52 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 110.305 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -74.65 122.11 22.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.352 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 -147.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 69.95 115.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.626 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 151.21 -157.23 27.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.553 1.158 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -77.26 157.4 30.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 0.759 . . . . 0.0 110.302 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.451 ' HD3' ' CD2' ' A' ' 38' ' ' LEU . 3.5 tttt -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.217 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 6.5 t60 -58.07 -43.94 87.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.581 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.05 -48.48 73.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 12.7 mt -62.68 -37.83 87.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.26 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.451 ' CD2' ' HD3' ' A' ' 34' ' ' LYS . 0.4 OUTLIER -59.76 -50.18 74.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.42 1.075 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 41.1 m -68.04 -36.54 80.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.416 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -62.04 -40.97 97.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.56 -47.76 62.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 109.208 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.2 mt -60.63 -46.43 90.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.305 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.3 t-80 -59.89 -29.06 68.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.595 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 2.1 mt -64.81 -40.69 95.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mt -66.55 -46.68 75.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.08 -29.24 66.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -82.42 -0.11 44.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 114.01 0.64 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.465 1.103 . . . . 0.0 110.947 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -134.1 118.99 18.35 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -41.05 160.7 0.13 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -4.43 15.39 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.466 1.772 . . . . 0.0 111.002 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.89 -41.69 74.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.2 t -72.84 -29.99 31.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.262 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 18.2 mt-30 -61.41 -38.73 88.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.403 1.064 . . . . 0.0 110.275 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.6 mmt -69.03 -36.16 77.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.123 . . . . 0.0 110.976 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.6 tppt? -65.07 -28.05 69.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.453 HD12 ' CG2' ' A' ' 11' ' ' VAL . 91.4 mt -65.86 -36.02 76.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.431 ' HA ' ' CE ' ' A' ' 10' ' ' MET . 28.2 mttp -67.69 -44.97 76.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -44.1 90.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 110.276 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 17.6 mt -63.56 -47.72 80.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.233 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 43.4 t80 -66.73 -41.11 88.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 111.029 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.2 mtt180 -55.12 -55.56 29.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -41.06 -40.07 1.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.25 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.75 -30.18 20.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.46 1.1 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.445 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 111.057 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -73.0 -45.75 56.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.71 -38.79 92.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.404 ' CG ' HD13 ' A' ' 42' ' ' LEU . 0.5 OUTLIER -63.58 -48.35 77.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.098 . . . . 0.0 109.37 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -59.95 -44.58 94.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 110.286 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 76.5 mtp -70.08 -43.36 71.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.421 ' CG2' HG21 ' A' ' 57' ' ' ILE . 4.0 t -61.34 -36.82 75.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.64 -28.64 63.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 t -73.49 -20.62 60.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.468 HD21 ' CB ' ' A' ' 60' ' ' LEU . 92.7 mt -64.79 158.91 23.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.412 ' CZ ' ' NH1' ' A' ' 64' ' ' ARG . 16.2 mmt85 -88.28 -179.35 6.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.448 HG13 ' CD1' ' A' ' 37' ' ' LEU . 67.7 t -63.2 -45.47 98.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -61.48 -42.78 99.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -63.25 -46.96 84.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.458 ' O ' ' CD2' ' A' ' 23' ' ' LEU . 1.4 mt -58.43 -33.61 69.88 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.538 1.148 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 mm100 -63.28 -31.6 72.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 4.0 t -71.5 -36.21 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.231 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 4.1 mt -58.97 -44.67 91.57 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.458 ' CD2' ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.12 -45.23 42.39 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.34 -46.07 87.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.12 . . . . 0.0 110.971 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -70.98 -15.04 62.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 0.73 . . . . 0.0 110.993 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -104.27 8.94 36.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 59.05 29.09 64.75 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.443 1.089 . . . . 0.0 110.988 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.5 mmt180 -100.6 161.53 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 0.793 . . . . 0.0 110.356 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.0 t30 -72.42 133.62 44.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 109.283 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.464 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -136.39 102.09 4.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.86 87.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.633 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.75 -159.17 21.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.26 160.72 24.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 110.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.445 ' HG3' ' CG2' ' A' ' 16' ' ' VAL . 5.5 ttmt -55.21 -42.54 73.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -57.84 -44.15 86.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.605 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -66.58 -46.18 76.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.267 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.448 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.2 mt -63.96 -36.49 84.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.431 1.082 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.434 HD21 ' CD ' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.81 -36.98 75.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -69.42 -37.81 77.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.444 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.5 mtmm -62.43 -36.53 82.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.402 ' HB1' ' CG1' ' A' ' 11' ' ' VAL . . . -65.79 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.535 ' CD2' ' N ' ' A' ' 42' ' ' LEU . 0.1 OUTLIER -67.18 -47.77 69.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.492 ' O ' ' CB ' ' A' ' 47' ' ' ALA . 1.1 m170 -59.74 -28.76 67.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.618 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.9 mt -64.42 -43.43 94.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.142 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.2 mt -71.44 -48.31 50.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mtpt -62.66 -32.51 73.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 43' ' ' HIS . . . -84.94 7.68 20.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.0 95.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 t -99.83 141.09 33.11 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.46 160.34 0.46 Allowed Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -12.98 21.67 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.57 1.826 . . . . 0.0 111.013 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -68.64 -40.32 80.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 21.7 t -74.16 -30.12 26.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.466 ' HA ' ' CD1' ' A' ' 57' ' ' ILE . 22.0 mt-30 -60.0 -36.98 78.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 21.3 mmt -73.03 -35.53 66.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.961 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.99 -27.81 69.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.466 ' CD1' ' HA ' ' A' ' 54' ' ' GLN . 35.6 mt -64.2 -42.03 94.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mttp -69.98 -38.61 76.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.348 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -68.92 -49.95 53.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.277 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.468 ' CB ' HD21 ' A' ' 14' ' ' LEU . 12.3 mt -59.15 -43.76 92.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 44.3 t80 -70.01 -43.7 70.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -56.45 -53.82 53.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 51.0 mtt-85 -43.56 -51.57 6.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.606 1.191 . . . . 0.0 110.252 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.412 ' NH1' ' CZ ' ' A' ' 15' ' ' ARG . 0.6 OUTLIER -53.45 -33.02 52.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 111.002 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.224 -0.658 . . . . 0.0 109.224 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.64 -39.1 67.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -62.82 -38.83 92.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.27 -40.66 96.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -69.51 -41.97 75.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.459 ' HE2' ' CG ' ' A' ' 58' ' ' LYS . 71.6 mtp -70.98 -45.78 63.47 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.426 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 3.4 t -61.66 -36.59 74.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' MET . . . . . 0.453 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 3.8 mmm -65.48 -9.46 26.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 t -103.39 5.4 37.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.426 ' CD1' ' HA ' ' A' ' 11' ' ' VAL . 79.5 mt -90.21 148.43 22.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.244 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.405 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 7.6 mmm180 -94.05 175.35 6.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 58.3 t -54.8 -40.23 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.13 -40.27 95.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.189 . . . . 0.0 110.007 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -71.58 -44.27 64.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.405 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 3.7 mm? -57.23 -35.07 69.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.354 179.909 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -57.65 -48.09 80.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.439 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -70.19 -37.23 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.25 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.37 -47.48 83.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.434 ' CD1' ' O ' ' A' ' 29' ' ' ASN . 6.3 mt -76.22 -46.76 26.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.17 -46.27 86.0 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.439 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 28.7 t80 -67.12 -17.79 65.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 0.77 . . . . 0.0 110.995 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -103.91 -5.25 22.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.34 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 90.2 -34.05 4.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.126 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -44.42 155.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.503 0.767 . . . . 0.0 110.234 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . 0.434 ' O ' ' CD1' ' A' ' 23' ' ' LEU . 28.1 t-20 -80.45 144.77 32.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.62 -152.94 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 72.59 116.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.657 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.47 -164.21 28.08 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -71.19 163.3 27.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 18.1 ttpt -67.89 -45.21 75.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.9 t60 -58.21 -44.22 88.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -64.72 -43.9 91.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.386 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.6 mt -68.17 -43.26 78.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.453 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 2.1 mm? -58.64 -43.95 89.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.2 m -59.49 -38.41 80.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.6 mtmt -72.11 -38.12 69.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.64 -41.26 79.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.3 mt -66.2 -44.36 84.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.431 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.0 t-80 -62.78 -28.96 70.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.577 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 2.9 mt -64.15 -33.74 76.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.67 -45.11 79.96 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.579 1.174 . . . . 0.0 109.267 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -77.28 -26.22 52.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.93 8.69 19.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.55 122.24 0.23 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -142.02 118.64 11.01 Favored 'General case' 0 C--N 1.326 -0.435 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -44.43 163.24 0.19 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -9.12 20.6 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.488 1.783 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.3 -40.8 86.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.377 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.4 t -70.41 -35.71 63.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.443 1.09 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 46.4 mt-30 -59.94 -37.5 79.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 110.238 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.5 mmt -66.96 -38.85 86.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.0 111.045 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.11 -29.14 69.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 59.2 mt -65.87 -36.78 78.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.459 ' CG ' ' HE2' ' A' ' 10' ' ' MET . 0.1 OUTLIER -69.78 -42.57 73.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.415 1.072 . . . . 0.0 109.229 -179.955 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -65.17 -49.64 69.03 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 110.357 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 13.0 mt -60.63 -49.51 77.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 86.2 t80 -58.07 -43.86 87.21 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.497 1.123 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 65' ' ' PHE . 14.1 mtp180 -62.54 -54.51 38.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -39.4 -35.82 0.31 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.311 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 65' ' ' PHE . 7.5 mtp180 -80.38 -43.55 20.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 111.046 -179.898 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -73.01 -40.49 65.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -59.98 -38.27 82.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.72 -36.75 73.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -66.46 -44.26 83.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 110.348 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.472 ' HE3' ' CG ' ' A' ' 58' ' ' LYS . 55.2 mtp -71.48 -43.76 66.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.941 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.8 t -63.58 -36.61 77.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -12.36 18.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.593 1.183 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -101.77 -38.61 7.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 110.019 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 76.0 mt -43.26 153.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.428 ' O ' ' CD1' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -86.71 -170.79 3.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.307 179.939 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.466 HG21 ' CE ' ' A' ' 34' ' ' LYS . 14.7 t -68.45 -47.47 77.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -60.31 -42.85 96.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.089 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -63.36 -41.43 98.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.462 ' O ' ' CD2' ' A' ' 23' ' ' LEU . 4.9 mt -66.67 -33.75 76.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.3 mt-30 -62.94 -31.87 73.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.083 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 4.0 t -70.58 -37.04 68.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.404 HD22 ' CD1' ' A' ' 60' ' ' LEU . 1.9 mt -58.88 -45.87 89.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.462 ' CD2' ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.33 -43.99 47.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.348 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.37 -46.27 94.14 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 8.2 t80 -67.04 -15.11 63.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.5 -9.45 21.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 94.96 -26.17 20.18 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.566 1.166 . . . . 0.0 110.939 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 26.5 mmt85 -51.59 158.7 0.87 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.462 0.743 . . . . 0.0 110.226 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -84.16 137.03 33.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.58 102.98 9.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -165.97 92.98 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.612 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.19 -162.42 29.88 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.1 168.7 13.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 110.272 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.466 ' CE ' HG21 ' A' ' 16' ' ' VAL . 4.2 tppp? -55.88 -45.45 78.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.25 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 29.8 t60 -59.65 -44.06 93.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.612 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.7 mt-10 -65.75 -46.72 77.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.464 ' CD1' HG11 ' A' ' 16' ' ' VAL . 30.9 mt -62.18 -38.33 88.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.406 ' CD1' HD12 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -59.73 -44.86 93.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.9 m -59.56 -36.28 75.9 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 12.8 mttm -67.99 -42.99 79.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 1.185 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.06 -37.29 78.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.432 HD22 ' N ' ' A' ' 42' ' ' LEU . 0.7 OUTLIER -70.61 -46.47 63.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.473 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.1 m170 -65.29 -27.94 68.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.572 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.5 mt -56.84 -44.4 82.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.231 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mp -66.94 -48.63 67.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.4 ttpt -63.69 -26.71 68.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.23 0.38 36.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.13 75.95 0.5 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -93.2 135.29 34.53 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.16 165.46 0.18 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.999 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 -6.51 18.18 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.412 1.743 . . . . 0.0 111.057 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.81 -42.78 73.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.6 t -67.99 -37.21 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 53.8 mt-30 -60.01 -34.46 73.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 18.7 mmm -70.97 -39.36 72.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.944 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.6 tppt? -61.95 -30.12 70.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.445 ' CG2' ' HE1' ' A' ' 10' ' ' MET . 97.3 mt -65.01 -35.91 76.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.472 ' CG ' ' HE3' ' A' ' 10' ' ' MET . 1.7 mtpm? -67.84 -39.64 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.42 ' OE2' ' N ' ' A' ' 59' ' ' GLU . 2.4 mm-40 -69.37 -49.69 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.404 ' CD1' HD22 ' A' ' 22' ' ' LEU . 11.4 mt -57.65 -46.19 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 81.0 t80 -69.98 -35.07 74.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.999 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -30.34 69.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.5 mtt180 -69.05 -31.3 69.98 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.462 1.101 . . . . 0.0 110.361 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 3.8 mtp85 -65.34 -17.36 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 110.313 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -71.81 -39.88 69.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 0.0 110.252 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -59.64 -37.27 78.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.307 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.53 -48.59 80.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 109.222 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -42.68 97.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.438 1.086 . . . . 0.0 110.226 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.53 ' HE3' ' CD2' ' A' ' 61' ' ' TYR . 40.4 mtp -68.02 -46.45 71.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.407 1.067 . . . . 0.0 110.953 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.448 ' CG2' HG22 ' A' ' 57' ' ' ILE . 2.4 t -57.19 -36.34 51.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.244 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.17 -15.68 6.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.944 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 37.6 t -91.3 -43.25 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 0.0 109.975 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.469 ' CD1' ' HB3' ' A' ' 18' ' ' GLU . 0.2 OUTLIER -40.96 157.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.85 -172.55 2.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.223 -179.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.474 HG11 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -68.04 -46.76 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.93 -39.01 76.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.054 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.469 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 1.3 mp0 -71.89 -47.31 53.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.472 HD12 ' CD1' ' A' ' 38' ' ' LEU . 5.4 mt -58.6 -38.75 78.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.254 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -59.99 -43.85 94.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -59.76 -39.04 78.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.47 ' CD2' ' CD1' ' A' ' 60' ' ' LEU . 32.8 mt -58.05 -46.2 85.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.433 HD13 ' CD1' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -74.52 -47.7 31.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.53 -46.06 88.78 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.46 1.1 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 18.0 t80 -69.75 -23.76 63.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 0.803 . . . . 0.0 110.963 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -95.85 -4.59 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.419 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 89.27 -21.26 29.23 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 110.993 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.0 mpt_? -50.87 153.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 0.726 . . . . 0.0 110.215 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -78.31 139.52 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.62 108.45 9.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -176.32 82.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.579 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -175.97 -162.98 27.88 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.479 1.112 . . . . 0.0 111.067 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -82.42 166.31 19.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.399 0.705 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.466 ' CE ' HG23 ' A' ' 16' ' ' VAL . 3.2 tppp? -53.43 -45.08 69.31 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 t60 -59.99 -44.08 94.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.643 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -66.44 -42.87 87.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.474 ' CD1' HG11 ' A' ' 16' ' ' VAL . 30.7 mt -66.04 -39.15 89.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.472 ' CD1' HD12 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -58.83 -43.79 90.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.3 m -62.39 -35.93 80.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.345 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.2 mttm -65.82 -42.98 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -44.46 76.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.232 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.425 ' N ' HD22 ' A' ' 42' ' ' LEU . 1.3 mt -65.61 -46.32 79.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.5 t-80 -61.85 -28.54 69.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.433 ' CD1' HD13 ' A' ' 23' ' ' LEU . 3.8 mt -60.26 -41.27 92.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -64.13 -49.31 72.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.274 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -23.28 63.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.78 10.76 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 74.88 92.1 0.17 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.2 p -107.2 126.25 52.17 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.53 171.54 0.78 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -13.01 21.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.549 1.815 . . . . 0.0 111.012 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.41 -38.46 74.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.589 1.181 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.69 -37.88 21.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 33.9 mt-30 -59.73 -46.16 89.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 1.074 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.9 mmt -67.3 -33.59 75.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.4 tppt? -61.9 -27.73 69.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.501 ' O ' ' CB ' ' A' ' 61' ' ' TYR . 44.9 mt -64.11 -40.74 90.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -64.22 -40.06 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -70.5 -48.39 55.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.47 ' CD1' ' CD2' ' A' ' 22' ' ' LEU . 14.2 mt -64.96 -41.09 95.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . 0.53 ' CD2' ' HE3' ' A' ' 10' ' ' MET . 89.1 t80 -67.94 -32.29 72.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.527 ' HA ' ' CD2' ' A' ' 65' ' ' PHE . 1.3 mtp85 -76.45 -53.54 7.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -49.62 -25.49 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.2 -33.02 73.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.264 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.527 ' CD2' ' HA ' ' A' ' 62' ' ' ARG . 33.8 m-85 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -71.47 -42.7 67.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.5 mt -59.91 -39.98 87.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.422 1.076 . . . . 0.0 109.308 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.458 ' CG ' HD21 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -71.49 -39.64 70.74 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -44.55 92.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.0 mtm -71.46 -43.4 66.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.438 1.086 . . . . 0.0 110.98 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.433 ' CG2' HG22 ' A' ' 57' ' ' ILE . 2.5 t -65.36 -42.52 93.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.26 -29.42 58.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.81 -39.38 30.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 0.0 110.022 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.41 ' HB3' ' CB ' ' A' ' 18' ' ' GLU . 42.9 mt -40.35 154.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -87.53 176.65 7.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.327 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.464 HG13 ' CD1' ' A' ' 37' ' ' LEU . 5.4 t -57.95 -44.35 86.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.26 -42.88 99.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.41 ' CB ' ' HB3' ' A' ' 14' ' ' LEU . 1.3 mp0 -63.09 -34.95 78.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.475 HD11 ' CD2' ' A' ' 38' ' ' LEU . 3.8 mt -67.9 -33.63 75.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.24 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -65.06 -31.8 73.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 7.0 t -66.94 -39.48 83.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.2 mp -58.54 -46.58 86.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.251 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -75.38 -42.91 52.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.92 -46.33 94.3 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.52 1.138 . . . . 0.0 111.053 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.403 ' CE2' ' HB1' ' A' ' 52' ' ' ALA . 3.1 t80 -76.68 -12.31 59.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 111.065 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.28 16.08 23.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 48.06 52.74 16.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 10.6 mmp_? -122.28 170.82 9.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 110.378 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 6.6 t-20 -85.56 126.67 34.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.429 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 1.2 pttt -124.96 101.21 6.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.15 94.28 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.617 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.74 -165.71 37.67 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 47.9 mtt85 -81.06 168.96 18.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 0.801 . . . . 0.0 110.28 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.434 ' HG3' ' CD2' ' A' ' 38' ' ' LEU . 3.1 tppt? -55.31 -40.95 71.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.2 t60 -57.86 -44.16 86.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.647 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -65.73 -45.83 81.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.265 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.464 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.7 mt -66.06 -37.79 86.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.475 ' CD2' HD11 ' A' ' 19' ' ' LEU . 1.1 mm? -58.73 -51.09 71.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 8.7 m -63.03 -36.11 82.47 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.466 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -64.87 -43.23 93.64 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.05 -42.72 72.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.458 HD21 ' CG ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -65.29 -47.11 77.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' ALA . 59.1 t-80 -60.03 -28.72 67.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.598 1.186 . . . . 0.0 109.556 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.0 mt -59.83 -44.1 94.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.7 mp -62.02 -51.71 66.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.09 -28.05 69.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.91 -10.34 59.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.67 -72.88 0.21 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 7.3 t 62.88 141.32 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.21 164.61 17.44 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.443 1.089 . . . . 0.0 110.04 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -16.54 20.11 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.521 1.801 . . . . 0.0 110.976 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.403 ' HB1' ' CE2' ' A' ' 25' ' ' TYR . . . -66.3 -37.87 86.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 94.8 t -70.68 -38.22 72.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 37.3 mt-30 -59.95 -41.81 92.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 4.0 mmt -69.57 -35.1 75.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 111.023 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.72 -28.09 69.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.433 HG22 ' CG2' ' A' ' 11' ' ' VAL . 46.9 mt -64.6 -44.34 96.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 109.301 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -58.32 -35.21 71.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 -73.23 -50.34 22.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.147 . . . . 0.0 110.34 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 8.1 mt -59.69 -42.14 92.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.422 1.076 . . . . 0.0 109.31 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 62.0 t80 -68.88 -37.5 79.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.617 ' NH2' ' CZ ' ' A' ' 65' ' ' PHE . 0.8 OUTLIER -66.78 -52.89 38.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -44.69 -43.93 8.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 65' ' ' PHE . 9.8 mtp180 -54.73 -34.2 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.617 ' CZ ' ' NH2' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -72.91 -43.21 62.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.333 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 71.0 mt -63.3 -38.78 92.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.38 -42.36 79.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -63.34 -44.53 94.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 mtm -70.39 -40.79 73.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.414 HG23 ' CG2' ' A' ' 57' ' ' ILE . 2.7 t -65.87 -36.42 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.15 -12.28 18.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -101.38 -14.27 17.65 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 110.007 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.0 mt -61.71 158.94 14.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.465 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -95.54 165.27 12.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.312 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 77.2 t -53.0 -47.32 54.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.074 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -34.44 71.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.939 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -72.02 -43.35 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.465 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.4 mm? -56.59 -39.69 73.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -57.86 -38.85 76.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 110.35 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.466 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -65.69 -41.2 89.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.469 HD23 ' CD1' ' A' ' 60' ' ' LEU . 33.6 mt -58.55 -46.45 86.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.321 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.462 ' CD2' ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -74.19 -39.57 63.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -57.8 -35.47 75.0 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -73.38 -38.94 65.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 0.717 . . . . 0.0 111.018 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -92.18 20.07 6.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 109.261 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 42.54 59.97 2.97 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.453 1.096 . . . . 0.0 110.938 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -121.28 171.14 8.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 0.794 . . . . 0.0 110.306 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -77.2 133.66 38.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.431 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.0 -153.98 0.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.431 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.0 m-70 62.41 112.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.611 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 154.08 -163.61 31.05 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.4 mpt_? -67.88 159.3 30.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 0.789 . . . . 0.0 110.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.94 -45.15 78.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.396 1.06 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 31.9 t60 -57.44 -44.49 84.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -67.49 -41.64 84.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 16.4 mt -68.36 -40.64 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -58.43 -39.3 79.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 26.8 m -61.82 -36.07 80.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 10.5 mttm -68.09 -43.21 79.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.53 -41.12 84.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.445 ' N ' HD23 ' A' ' 42' ' ' LEU . 0.6 OUTLIER -64.58 -46.52 82.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.453 1.096 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.456 ' O ' ' N ' ' A' ' 47' ' ' ALA . 2.3 m-70 -66.89 -28.27 68.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.576 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.405 ' CD1' ' CD1' ' A' ' 23' ' ' LEU . 4.4 mt -56.72 -42.25 78.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 1.085 . . . . 0.0 109.281 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mp -63.84 -37.55 87.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -76.61 -30.77 57.08 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.486 1.116 . . . . 0.0 109.303 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.48 8.74 17.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.92 113.63 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.572 1.17 . . . . 0.0 110.986 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -124.27 128.37 49.05 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.87 168.24 0.35 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.978 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -16.2 20.24 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.519 1.8 . . . . 0.0 110.981 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.78 91.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.9 t -74.89 -36.68 39.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 63.5 mt-30 -60.67 -34.24 74.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.331 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.1 mmt -71.54 -37.81 71.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -28.81 69.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.414 ' CG2' HG23 ' A' ' 11' ' ' VAL . 94.3 mt -63.93 -39.8 86.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -70.18 -42.63 72.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.15 -49.56 71.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.145 . . . . 0.0 110.331 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.469 ' CD1' HD23 ' A' ' 22' ' ' LEU . 10.8 mt -56.99 -49.97 74.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -66.33 -43.11 87.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.8 mtp180 -63.47 -52.35 61.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 29.2 mtt-85 -44.61 -51.44 9.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.5 -29.99 38.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 111.042 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -69.24 -43.87 73.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 110.335 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.461 HD23 ' CD1' ' A' ' 57' ' ' ILE . 1.3 mp -59.45 -43.12 93.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.232 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.4 -47.95 79.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.99 -42.18 89.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.493 1.12 . . . . 0.0 110.33 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -71.49 -45.94 61.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.435 1.084 . . . . 0.0 111.046 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.417 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 2.5 t -66.06 -36.63 77.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.65 -18.56 62.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.435 1.084 . . . . 0.0 111.001 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -94.56 -39.14 10.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.435 HD23 ' CB ' ' A' ' 60' ' ' LEU . 83.4 mt -41.69 152.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 4.9 ptt180 -85.09 167.53 15.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 72.6 t -52.92 -46.13 52.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.256 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.63 -37.02 77.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.156 . . . . 0.0 109.971 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 40.2 mt-10 -70.75 -39.52 73.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.459 HD11 ' CD2' ' A' ' 38' ' ' LEU . 2.6 mt -66.37 -33.23 75.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -62.24 -31.57 72.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 3.8 t -72.24 -38.36 61.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 15.2 mt -58.97 -46.41 88.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.9 mt -75.4 -45.47 38.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.22 -46.2 86.48 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -67.68 -36.3 80.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 0.754 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -82.95 -6.19 59.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 91.62 -32.07 5.49 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.588 1.18 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 32.3 mmt180 -41.14 142.69 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 0.796 . . . . 0.0 110.315 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 54.9 t30 -74.47 126.95 31.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -103.83 99.25 9.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.254 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.2 t-80 -158.57 134.29 8.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.564 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 125.78 -162.48 20.0 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.443 1.09 . . . . 0.0 110.947 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.87 172.32 13.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 0.79 . . . . 0.0 110.284 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -63.62 -40.13 96.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.241 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -58.4 -38.2 76.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.496 1.123 . . . . 0.0 109.524 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.04 -46.25 68.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.285 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.8 mt -66.98 -39.75 87.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.459 ' CD2' HD11 ' A' ' 19' ' ' LEU . 1.4 mm? -58.88 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.1 m -60.77 -38.33 84.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.333 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -67.04 -40.82 87.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -63.47 -43.9 95.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.46 ' N ' HD21 ' A' ' 42' ' ' LEU . 1.3 mt -66.09 -47.22 74.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.1 t-80 -59.36 -29.02 67.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.638 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.0 mt -63.56 -41.18 98.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.449 HD22 ' CD2' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -66.22 -31.4 72.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.74 -24.87 28.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -87.46 10.97 15.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.22 93.39 0.2 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.418 1.074 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.8 p -98.28 126.94 43.98 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -55.0 164.38 1.24 Allowed Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.467 1.105 . . . . 0.0 109.969 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -16.83 19.99 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.46 1.768 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.22 -38.12 75.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.4 t -76.15 -34.85 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 29.5 mt-30 -59.73 -37.85 80.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.4 mmm -72.05 -35.12 69.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -28.81 69.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.461 ' CD1' HD23 ' A' ' 7' ' ' LEU . 92.1 mt -68.03 -39.03 80.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.238 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -70.19 -36.83 74.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -71.57 -49.52 39.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.435 ' CB ' HD23 ' A' ' 14' ' ' LEU . 12.8 mt -58.33 -45.38 88.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 56.9 t80 -68.64 -34.46 75.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 110.98 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.566 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 4.6 mtp180 -69.57 -51.48 34.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.3 mtp180 -48.67 -28.57 3.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.439 ' HB3' ' NH1' ' A' ' 64' ' ' ARG . 8.1 mtm105 -62.03 -25.32 67.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 111.004 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -73.05 -39.03 66.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 110.315 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.472 ' CD2' ' CD1' ' A' ' 57' ' ' ILE . 0.3 OUTLIER -61.22 -39.93 92.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.419 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -63.89 -41.34 97.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -68.52 -44.67 74.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 mmm -68.7 -45.3 71.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.589 1.18 . . . . 0.0 111.021 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.438 HG21 ' CG2' ' A' ' 57' ' ' ILE . 12.4 t -62.18 -36.48 74.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.383 1.052 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -12.61 17.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.978 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -98.6 -4.77 33.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 98.1 mt -75.51 151.59 37.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.354 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.46 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -86.13 167.97 14.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 1.182 . . . . 0.0 110.346 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.8 t -53.24 -47.3 56.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.07 -42.33 94.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.572 1.17 . . . . 0.0 110.025 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 7.0 mt-10 -60.93 -43.31 98.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.46 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.4 mm? -56.69 -41.1 76.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -58.32 -45.0 88.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.469 ' CG1' HD12 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -59.22 -39.94 79.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 24.8 mt -58.27 -46.75 85.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.437 ' CD1' HD13 ' A' ' 44' ' ' LEU . 0.4 OUTLIER -73.86 -36.86 64.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.447 1.092 . . . . 0.0 109.326 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -62.92 -27.21 69.9 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.524 1.14 . . . . 0.0 110.958 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -77.28 -38.9 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.795 . . . . 0.0 110.981 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -91.94 14.93 14.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 51.29 58.89 8.99 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.452 1.095 . . . . 0.0 111.054 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 74.4 mmt-85 -124.6 165.19 18.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 0.0 110.312 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -71.56 136.44 47.46 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.92 112.74 10.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 176.52 120.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.581 1.176 . . . . 0.0 109.669 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.92 -168.74 27.49 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.573 1.171 . . . . 0.0 110.954 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 10.5 mtp180 -72.16 169.09 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.311 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.62 -45.22 94.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . 0.459 ' CE1' ' HG3' ' A' ' 36' ' ' GLU . 0.3 OUTLIER -57.66 -44.52 85.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.608 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . 0.459 ' HG3' ' CE1' ' A' ' 35' ' ' HIS . 14.9 mt-10 -67.63 -41.54 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.326 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 19.9 mt -68.15 -39.91 82.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.34 -40.0 80.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 7.9 m -59.35 -40.73 87.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.461 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.46 94.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.148 . . . . 0.0 109.352 179.929 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.46 ' CB ' HD12 ' A' ' 19' ' ' LEU . . . -70.36 -39.45 74.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.436 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -67.35 -46.31 73.76 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.455 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.6 t-160 -65.14 -28.12 69.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.625 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.437 HD13 ' CD1' ' A' ' 23' ' ' LEU . 5.8 mt -57.22 -43.72 83.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.419 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -61.71 -50.36 72.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -65.3 -30.87 71.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.55 1.74 40.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 70.19 110.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.403 1.064 . . . . 0.0 110.962 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 3.9 t -119.42 138.63 52.98 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.73 168.86 0.3 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.056 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -19.0 18.44 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.433 1.754 . . . . 0.0 111.044 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.6 -38.84 92.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.6 t -75.58 -38.42 38.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -59.83 -36.53 77.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 8.2 mmt -73.03 -35.74 66.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.84 -29.47 70.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.472 ' CD1' ' CD2' ' A' ' 7' ' ' LEU . 97.9 mt -63.8 -41.0 91.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.224 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -70.14 -37.02 75.16 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -67.93 -50.0 58.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.383 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.469 HD12 ' CG1' ' A' ' 21' ' ' VAL . 10.1 mt -59.65 -47.17 86.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 49.3 t80 -65.81 -30.61 71.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.4 1.062 . . . . 0.0 110.97 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.605 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.9 OUTLIER -76.31 -51.38 12.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 91.7 mtt180 -54.09 -24.14 16.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 110.26 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.43 ' NH1' ' HB3' ' A' ' 64' ' ' ARG . 0.9 OUTLIER -66.2 -23.61 66.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.325 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.605 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.1 -39.67 65.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.564 1.165 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.6 mt -61.23 -38.87 88.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.19 -44.07 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -43.77 90.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.26 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -71.35 -38.91 71.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.563 1.164 . . . . 0.0 110.97 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.7 t -70.92 -36.82 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' MET . . . . . 0.431 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 7.3 mtt -58.62 -21.3 53.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 25.7 t -90.68 -41.97 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 13' ' ' SER . 36.8 mt -40.09 158.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -105.74 177.21 4.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.9 t -57.48 -47.76 84.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.5 -40.88 79.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 109.989 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -68.87 -43.97 74.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.314 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.505 ' CB ' ' HB3' ' A' ' 37' ' ' LEU . 2.2 mt -68.28 -36.14 78.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.419 ' NE2' ' HA ' ' A' ' 31' ' ' HIS . 9.0 mt-30 -57.82 -39.89 78.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 110.27 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -68.46 -39.53 80.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 11.8 mt -58.45 -44.2 89.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 -179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.7 mt -74.37 -44.45 52.19 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.569 1.168 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -60.42 -42.37 98.93 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 110.981 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 27.5 t80 -74.04 -14.34 60.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 0.748 . . . . 0.0 110.988 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -102.58 -10.96 18.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 96.41 -31.67 7.22 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.445 1.09 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -46.66 153.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 110.311 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 57.2 t30 -79.1 128.89 33.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.44 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -105.96 -141.74 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.252 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.44 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 99.3 m-70 66.18 87.84 0.11 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.138 . . . . 0.0 109.666 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.41 172.37 45.34 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.469 1.106 . . . . 0.0 110.939 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . 0.44 ' O ' HD21 ' A' ' 37' ' ' LEU . 15.4 mmt180 -70.38 156.18 39.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 0.79 . . . . 0.0 110.256 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.6 ttpt -48.04 -43.9 30.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -59.28 -35.85 74.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.561 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.05 -49.67 42.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.529 ' N ' ' CD2' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -63.08 -41.04 99.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.34 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.468 ' CD2' HD11 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -58.69 -51.56 69.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 91.7 m -61.94 -37.28 84.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 110.42 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.0 mtmm -70.38 -42.48 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.301 179.93 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.02 -45.7 84.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.2 mt -61.57 -45.47 93.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -62.53 -29.49 70.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.569 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.1 mt -66.56 -40.11 88.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.84 -50.53 73.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.91 -27.03 64.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -88.0 11.05 16.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 67.49 114.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -121.49 132.25 54.61 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.04 163.51 0.68 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 -12.03 21.42 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.484 1.781 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.67 -42.71 70.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 32.5 t -70.3 -36.53 67.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 109.251 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 79.2 mt-30 -59.91 -37.39 79.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.171 . . . . 0.0 110.355 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.5 mmt -69.19 -36.75 77.65 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.984 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.415 ' HG3' ' CD1' ' A' ' 60' ' ' LEU . 5.1 tptt -62.55 -29.17 70.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 68.4 mt -68.73 -37.59 77.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.93 -43.12 72.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.57 1.169 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -63.84 -49.9 70.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 110.253 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.415 ' CD1' ' HG3' ' A' ' 56' ' ' LYS . 13.4 mt -56.89 -45.6 82.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 41.2 t80 -70.02 -40.01 75.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -65.45 -37.12 85.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 78.9 mtt180 -74.86 -37.07 62.3 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.388 1.055 . . . . 0.0 110.335 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -107.94 47.02 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.971 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -68.42 -40.23 81.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.25 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 36.6 mt -60.82 -38.81 86.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -50.76 65.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.252 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.63 -43.39 93.84 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.541 1.151 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 57.8 mtp -68.07 -45.47 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.418 ' CG2' HG23 ' A' ' 57' ' ' ILE . 2.7 t -61.92 -36.31 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.9 mtt -59.75 -20.98 59.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.945 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.62 1.02 53.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.965 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.429 HD23 ' CB ' ' A' ' 60' ' ' LEU . 84.6 mt -86.86 147.35 25.84 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.549 1.156 . . . . 0.0 109.341 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.482 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 22.1 ptt180 -100.26 177.64 5.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.454 HG13 ' CD1' ' A' ' 37' ' ' LEU . 44.0 t -52.08 -47.22 43.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.92 -43.04 81.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -72.16 -39.68 68.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.482 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 3.9 mm? -59.56 -45.31 92.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.409 ' CG ' ' O ' ' A' ' 16' ' ' VAL . 1.4 mm100 -58.97 -32.98 70.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.464 ' CG1' HD12 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -67.15 -47.4 81.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.275 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.469 ' HG ' ' CG1' ' A' ' 53' ' ' VAL . 0.6 OUTLIER -58.27 -45.22 88.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 27' ' ' GLY . 6.0 mt -70.8 -51.87 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.31 -46.39 86.67 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.402 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 19.7 t80 -73.66 -10.95 60.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 0.764 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.02 -11.38 16.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.43 -34.11 5.05 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.482 1.114 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -46.62 154.43 0.31 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.494 0.761 . . . . 0.0 110.31 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 29.5 t30 -78.21 145.16 35.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.287 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -128.57 110.66 12.45 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.453 1.096 . . . . 0.0 109.253 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -170.71 96.56 0.23 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.603 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 167.08 -171.22 41.8 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.89 173.83 12.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 0.74 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.411 ' CD ' HD21 ' A' ' 38' ' ' LEU . 2.9 ttmt -61.31 -43.31 99.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.142 . . . . 0.0 109.311 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 7.0 t60 -58.9 -44.86 91.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -67.07 -42.72 84.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.343 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.454 ' CD1' HG13 ' A' ' 16' ' ' VAL . 24.2 mt -68.13 -37.9 81.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.411 HD21 ' CD ' ' A' ' 34' ' ' LYS . 1.2 mm? -58.26 -48.25 81.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.221 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 89.7 m -62.39 -36.02 81.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.417 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.9 mtmt -62.52 -43.08 99.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.435 ' HB3' ' CD1' ' A' ' 19' ' ' LEU . . . -69.83 -44.09 70.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.407 ' N ' HD23 ' A' ' 42' ' ' LEU . 1.3 mt -62.34 -47.22 85.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -62.58 -30.49 71.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.581 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.2 mt -65.18 -44.06 89.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.277 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.2 mt -56.86 -34.41 67.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.48 -27.8 31.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -81.16 -12.05 59.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 79.06 124.38 0.4 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 67.2 m -130.65 159.63 36.66 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -58.7 164.09 4.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 109.968 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -12.65 21.57 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.464 1.771 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.03 -38.48 72.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.469 ' CG1' ' HG ' ' A' ' 22' ' ' LEU . 2.9 t -72.51 -37.12 56.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.327 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.444 ' HA ' ' CD1' ' A' ' 57' ' ' ILE . 20.4 mt-30 -59.51 -43.18 93.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.5 mmt -69.06 -34.67 75.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.435 ' CD ' ' HG ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.95 -27.8 69.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.338 179.93 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.444 ' CD1' ' HA ' ' A' ' 54' ' ' GLN . 40.5 mt -63.43 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.9 mtpt -69.98 -40.76 75.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -71.34 -45.6 62.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.464 HD12 ' CG1' ' A' ' 21' ' ' VAL . 18.2 mt -59.83 -49.32 78.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 77.7 t80 -65.68 -39.92 91.81 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.447 ' NH1' ' HB3' ' A' ' 62' ' ' ARG . 3.1 mtp-105 -62.07 -56.44 18.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 19.8 mtp180 -44.6 -47.46 10.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.068 . . . . 0.0 110.344 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.417 ' HE ' ' NE ' ' A' ' 15' ' ' ARG . 6.1 mtt-85 -93.94 32.36 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 110.287 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -73.04 -45.81 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.232 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mt -60.53 -35.08 75.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.318 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.62 -49.93 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 109.253 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -59.24 -44.45 92.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -67.22 -46.37 74.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 0.0 110.979 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.452 ' CG2' HG22 ' A' ' 57' ' ' ILE . 2.3 t -57.72 -36.18 53.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.8 mmm -66.72 -7.78 23.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.7 t -100.96 -29.05 12.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.009 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.497 HD22 ' N ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -54.51 154.33 4.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.45 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 9.7 mtp180 -81.34 166.67 20.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 110.359 179.893 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.468 HG13 ' CD1' ' A' ' 37' ' ' LEU . 13.0 t -55.01 -45.31 76.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.01 -35.69 71.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -42.43 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.45 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.1 mm? -56.6 -41.58 77.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 56.0 mt-30 -58.39 -38.96 78.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.477 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -64.62 -39.63 86.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.469 HD22 ' CD1' ' A' ' 60' ' ' LEU . 8.3 mt -58.54 -46.43 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' GLY . 0.5 OUTLIER -75.31 -49.09 20.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.85 -46.31 83.73 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.477 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 10.2 t80 -67.45 -12.31 59.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 111.003 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.77 -13.23 14.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 101.49 -34.36 5.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.45 1.093 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 35.0 mmt180 -44.05 159.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.258 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -82.12 146.27 29.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.88 114.82 15.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -174.1 118.7 0.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.654 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 142.49 -167.97 25.99 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.457 1.098 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.58 -178.53 4.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 0.793 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 6.0 tttp -69.04 -45.11 71.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -57.38 -44.56 84.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.613 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -69.16 -40.19 78.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.468 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.6 mt -68.37 -38.88 81.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.32 -41.36 84.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.249 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.9 m -58.9 -40.66 85.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -65.01 -43.04 93.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.83 -41.68 74.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.429 ' N ' HD23 ' A' ' 42' ' ' LEU . 0.8 OUTLIER -65.82 -44.61 85.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.923 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.467 ' O ' ' N ' ' A' ' 47' ' ' ALA . 23.8 t-160 -65.14 -28.24 69.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 5.4 mt -59.45 -44.31 92.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.286 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mp -65.09 -52.52 55.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -62.46 -27.8 69.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.467 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.25 5.43 23.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.434 1.083 . . . . 0.0 109.264 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 78.96 67.64 1.58 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.403 ' O ' ' SG ' ' A' ' 49' ' ' CYS . 15.5 p -72.65 124.81 26.03 Favored 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.53 166.09 0.31 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.982 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -13.38 21.42 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.502 1.79 . . . . 0.0 110.986 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.19 -43.01 68.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 4.6 t -75.71 -31.24 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 10.3 mt-30 -59.89 -41.88 92.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 110.266 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 19.1 mmt -71.75 -33.45 68.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.6 tppt? -61.85 -27.65 68.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.452 HG22 ' CG2' ' A' ' 11' ' ' VAL . 59.3 mt -63.07 -42.96 98.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.24 -39.2 75.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -68.88 -50.07 52.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.472 ' CD1' HG11 ' A' ' 21' ' ' VAL . 11.7 mt -60.91 -43.61 98.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 65.8 t80 -70.14 -45.1 67.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 65' ' ' PHE . 66.6 mtt180 -54.65 -61.21 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.31 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 34.2 mtp85 -39.25 -36.45 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 110.311 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 2.6 mtt-85 -102.97 49.96 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.379 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 62' ' ' ARG . 4.5 p90 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.546 1.154 . . . . 0.0 111.024 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -71.58 -40.91 69.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 64.4 mt -60.63 -40.85 93.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -65.97 -40.79 91.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -66.54 -42.85 86.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.261 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 67.1 mtp -70.81 -40.97 72.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 111.05 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 3.0 t -67.86 -36.54 76.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' MET . . . . . 0.439 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -66.49 -8.29 25.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.966 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.74 -2.57 23.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 73.1 mt -73.97 154.58 39.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.414 ' HG3' ' NH1' ' A' ' 64' ' ' ARG . 7.0 mtt180 -95.27 167.83 11.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.261 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 76.7 t -52.95 -36.13 23.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.68 -38.68 91.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.022 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.415 ' HG3' ' CD2' ' A' ' 60' ' ' LEU . 1.5 mp0 -71.08 -41.62 70.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.408 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 3.1 mm? -57.24 -45.05 84.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.3 mt-30 -60.08 -38.81 84.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.5 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -68.65 -43.38 83.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.32 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.483 ' HG ' ' CG1' ' A' ' 53' ' ' VAL . 0.3 OUTLIER -59.35 -46.45 88.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.907 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 27' ' ' GLY . 5.2 mt -72.53 -50.32 26.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.93 -46.0 91.37 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.517 1.136 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 33.4 t80 -70.46 -12.98 61.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 0.722 . . . . 0.0 110.959 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.28 -10.19 16.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.63 -37.14 3.52 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.3 mmt180 -42.86 155.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.735 . . . . 0.0 110.26 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.1 t-20 -80.52 145.66 31.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.7 -153.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 77.72 124.37 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.555 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 139.56 -164.19 26.03 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.463 1.102 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 165.75 24.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 0.786 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 5.4 tttp -67.63 -44.83 77.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -57.69 -43.95 85.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.636 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.3 mt-10 -64.79 -44.36 90.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.262 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 25.6 mt -67.96 -43.18 79.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.258 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.439 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 2.1 mm? -58.62 -41.51 86.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -59.93 -37.94 80.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.446 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.5 mtpt -72.24 -41.57 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.13 -41.74 98.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.2 mt -65.41 -42.78 92.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 5.1 m170 -64.92 -29.81 70.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.649 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.2 mt -62.32 -40.61 96.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.7 mt -64.92 -34.07 77.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.297 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -82.17 -26.93 32.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.95 -4.44 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 104.73 -74.02 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 5.2 t 62.97 139.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.03 164.75 5.7 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 110.008 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -17.9 19.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.498 1.789 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.16 -37.94 89.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.483 ' CG1' ' HG ' ' A' ' 22' ' ' LEU . 48.5 t -70.94 -39.99 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.412 ' HA ' ' CD1' ' A' ' 57' ' ' ILE . 40.1 mt-30 -59.68 -38.03 80.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -36.68 65.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.402 ' CE ' HD13 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -61.58 -27.44 68.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.412 ' CD1' ' HA ' ' A' ' 54' ' ' GLN . 56.0 mt -60.82 -42.96 94.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.353 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.5 mtpt -70.12 -43.35 71.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.82 -46.93 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 110.293 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.415 ' CD2' ' HG3' ' A' ' 18' ' ' GLU . 14.7 mt -63.52 -46.86 84.1 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 39.8 t80 -67.93 -29.01 67.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 -74.67 -21.21 59.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.249 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 87.4 mtt-85 -80.98 -26.91 36.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.414 ' NH1' ' HG3' ' A' ' 15' ' ' ARG . 4.3 mtp85 -74.03 -10.57 59.76 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 110.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.522 ' C ' ' CD1' ' A' ' 65' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 110.965 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -72.98 -44.81 60.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 110.298 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 mt -63.39 -38.57 91.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.34 -50.73 66.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -60.4 -41.9 94.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 110.236 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.433 ' O ' HD23 ' A' ' 14' ' ' LEU . 0.4 OUTLIER -68.55 -45.58 71.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 111.067 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.587 ' CG2' ' CD1' ' A' ' 57' ' ' ILE . 2.9 t -56.16 -35.7 43.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 34.4 mtt -64.88 -8.05 13.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 28.0 t -94.4 -29.01 15.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.494 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER -52.72 157.42 1.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.466 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.9 OUTLIER -103.39 168.95 8.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.316 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.469 HG12 ' CD1' ' A' ' 37' ' ' LEU . 75.4 t -52.72 -41.29 37.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.09 -42.67 99.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.145 . . . . 0.0 109.987 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' OE1' ' A' ' 18' ' ' GLU . 1.1 mm-40 -70.82 -41.83 71.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.248 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.466 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 3.3 mm? -56.64 -36.67 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.3 -41.52 84.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.484 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -68.18 -40.03 82.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 13.7 mt -58.9 -46.35 88.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' GLY . 2.2 mt -75.21 -49.03 20.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.359 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.14 -45.08 88.44 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.464 1.102 . . . . 0.0 110.987 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.484 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 13.7 t80 -70.91 -13.46 62.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.94 -9.28 16.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.144 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 90.46 -26.24 10.97 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? -48.38 155.51 0.5 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 0.0 110.301 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -82.87 127.69 33.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.243 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.34 -150.63 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.1 t-160 78.49 119.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.533 1.145 . . . . 0.0 109.58 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 140.69 -166.79 25.79 Favored Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 4.2 mtt180 -74.74 169.0 18.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.758 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 5.9 ttmt -68.87 -45.67 70.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.231 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 49.4 t60 -58.44 -44.65 89.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.6 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -67.04 -41.05 87.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.469 ' CD1' HG12 ' A' ' 16' ' ' VAL . 14.0 mt -68.36 -40.85 81.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.427 ' CD1' HG12 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -58.73 -39.37 80.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 109.337 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 98.1 m -59.89 -39.92 86.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.47 179.929 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 15.3 mtmt -67.15 -39.84 86.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.36 -39.72 77.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.403 1.064 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.2 mt -66.89 -46.92 73.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.4 ' O ' ' N ' ' A' ' 47' ' ' ALA . 11.2 m170 -60.22 -29.16 68.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.679 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.1 mt -62.64 -38.58 90.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.315 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -63.83 -25.68 68.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.6 -25.43 16.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -89.33 10.93 20.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 80.47 91.51 0.48 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.502 1.126 . . . . 0.0 111.02 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 16.5 p -99.6 124.94 45.29 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.84 165.75 4.24 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -19.59 17.78 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.579 1.831 . . . . 0.0 111.083 179.917 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.11 -39.01 79.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.334 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -75.37 -42.51 43.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -59.66 -34.05 72.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.237 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.1 tpp -73.13 -37.51 66.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.48 -27.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.587 ' CD1' ' CG2' ' A' ' 11' ' ' VAL . 89.5 mt -66.25 -40.13 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.34 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 35.2 mttt -70.38 -38.42 74.73 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -71.22 -50.36 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.373 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.6 mt -60.48 -42.79 97.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . 0.424 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 20.9 t80 -70.02 -42.24 73.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.64 -62.24 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 57.9 mtt180 -48.91 -36.91 18.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.79 38.77 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 110.321 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 17.1 p90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.039 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . 0.479 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 1.4 tt0 -69.46 -40.68 76.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -62.43 -37.44 85.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.48 -47.08 77.3 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.549 1.156 . . . . 0.0 109.391 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.53 -43.01 91.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.323 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.479 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 77.7 mtp -65.01 -45.95 83.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.989 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.438 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 2.6 t -61.36 -36.47 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' MET . . . . . 0.461 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.71 -12.39 23.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.075 . . . . 0.0 110.966 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 36.6 t -102.11 -1.53 31.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.963 -179.927 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.438 ' CD1' ' HA ' ' A' ' 11' ' ' VAL . 95.1 mt -82.47 150.21 27.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.463 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 7.0 ptm180 -91.49 171.16 9.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.278 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 5.7 t -52.57 -45.95 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 179.921 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.69 -40.08 86.69 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.562 1.164 . . . . 0.0 109.962 -179.923 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.415 ' OE2' ' CD2' ' A' ' 14' ' ' LEU . 22.9 mt-10 -64.98 -44.37 89.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.463 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.3 mm? -57.56 -39.82 77.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 36.6 mt-30 -58.01 -32.23 67.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.266 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.45 ' CG1' HD13 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -73.43 -41.31 56.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.469 HD22 ' CD1' ' A' ' 60' ' ' LEU . 30.6 mt -58.83 -47.61 84.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.492 HD21 ' CG ' ' A' ' 40' ' ' LYS . 14.3 mt -76.04 -45.28 35.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.11 -45.59 87.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.499 1.124 . . . . 0.0 110.964 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -73.05 -12.3 60.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 0.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.11 -9.84 17.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 91.15 -31.99 5.4 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.7 mmp_? -43.46 158.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 0.778 . . . . 0.0 110.29 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.6 t-20 -79.53 146.01 32.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -133.3 116.08 15.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.4 m-70 -175.44 103.19 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.627 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 159.94 -170.69 36.13 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.411 1.069 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.76 174.43 10.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 0.762 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 15.3 ttpt -62.76 -45.94 90.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.275 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -58.24 -44.37 88.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -43.76 91.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.148 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.32 -42.74 78.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.224 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.461 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 2.2 mm? -60.39 -43.43 96.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 24.0 m -57.58 -43.45 84.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.432 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . 0.492 ' CG ' HD21 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -72.42 -43.77 63.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.414 ' CB ' HD11 ' A' ' 19' ' ' LEU . . . -56.7 -36.32 69.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.33 -45.15 63.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.449 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.5 m-70 -66.96 -27.85 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.58 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.473 HD12 ' CD2' ' A' ' 23' ' ' LEU . 1.8 mt -56.01 -32.54 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -68.8 -29.98 68.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.54 -24.1 19.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.361 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.09 2.37 27.57 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 85.91 106.81 0.73 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -138.87 109.76 6.74 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -48.79 171.15 0.11 Allowed Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.16 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.89 -3.79 14.43 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.569 1.826 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.44 -45.89 74.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.237 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 18.2 t -68.08 -33.71 62.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.386 1.054 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -59.84 -41.25 91.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.597 1.186 . . . . 0.0 110.273 -179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.4 mmt -61.09 -42.94 99.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.83 -35.83 79.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.405 HG21 ' CG2' ' A' ' 11' ' ' VAL . 96.3 mt -60.49 -35.82 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.474 ' CG ' ' HE1' ' A' ' 10' ' ' MET . 27.9 mttt -69.61 -44.29 71.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -62.54 -49.94 73.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.433 1.083 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.469 ' CD1' HD22 ' A' ' 22' ' ' LEU . 6.0 mt -57.81 -46.78 84.18 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -64.73 -45.02 88.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.047 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.445 ' NH1' ' HB3' ' A' ' 62' ' ' ARG . 4.1 mtp-105 -62.9 -56.59 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.396 1.06 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 46.4 mtt85 -42.45 -28.62 0.22 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 65' ' ' PHE . 0.2 OUTLIER -84.52 -49.05 8.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.407 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.616 1.197 . . . . 0.0 111.041 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.25 -43.47 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.4 mt -60.02 -39.65 86.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.365 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.35 -51.38 69.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.912 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.28 -36.8 85.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.446 ' O ' HD23 ' A' ' 14' ' ' LEU . 3.2 mtm -69.52 -45.89 67.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.467 ' CG2' HG22 ' A' ' 57' ' ' ILE . 16.1 t -56.16 -35.69 43.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' MET . . . . . 0.406 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 0.1 OUTLIER -61.54 -10.89 8.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.5 t -94.6 -12.92 26.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.54 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -64.76 153.99 38.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.26 169.2 10.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 84.1 t -53.74 -47.18 62.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.367 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.82 -42.97 85.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.459 ' CA ' ' OE1' ' A' ' 18' ' ' GLU . 1.0 OUTLIER -67.71 -38.89 84.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.461 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 1.8 mm? -56.55 -45.88 80.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' GLY . 19.8 mt-30 -61.99 -31.86 72.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.467 HG12 ' CD1' ' A' ' 60' ' ' LEU . 0.5 OUTLIER -66.27 -46.32 87.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.3 mp -57.28 -47.43 81.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -72.2 -33.7 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -67.9 -37.21 87.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.531 1.144 . . . . 0.0 110.943 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -67.61 -39.14 84.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 0.748 . . . . 0.0 110.991 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -86.19 -8.54 57.73 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.53 -27.87 7.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.9 mmt-85 -40.08 151.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 0.758 . . . . 0.0 110.257 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 56.2 t30 -75.95 137.24 40.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -111.99 -153.27 0.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.469 ' CB ' ' O ' ' A' ' 30' ' ' LYS . 4.9 t-160 85.17 147.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.634 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 113.05 -177.83 18.38 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.587 1.179 . . . . 0.0 110.944 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . 0.464 ' CG ' ' HG3' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -64.26 169.92 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 0.759 . . . . 0.0 110.269 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.401 ' HG3' ' CD2' ' A' ' 38' ' ' LEU . 1.9 tptm -69.2 -39.19 78.77 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . 0.424 ' HB3' ' CD ' ' A' ' 33' ' ' ARG . 15.5 t60 -57.46 -44.92 85.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.557 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . 0.464 ' HG3' ' CG ' ' A' ' 33' ' ' ARG . 2.4 mm-40 -68.77 -41.39 78.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 40.8 mt -68.47 -37.67 80.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.406 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 0.8 OUTLIER -58.25 -45.14 88.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' THR . . . . . 0.478 ' CG2' ' CE1' ' A' ' 43' ' ' HIS . 27.6 m -62.97 -35.81 81.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 110.431 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.06 -43.52 98.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.17 -47.47 61.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . 0.416 ' N ' HD23 ' A' ' 42' ' ' LEU . 1.4 mt -61.71 -44.35 97.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.478 ' CE1' ' CG2' ' A' ' 39' ' ' THR . 24.5 m170 -63.72 -29.53 70.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.567 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.6 mt -61.28 -40.33 93.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -66.75 -26.51 67.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.581 1.175 . . . . 0.0 109.31 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 21.5 mtmt -89.03 -28.5 20.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -84.19 4.75 29.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 69.23 1.38 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.54 1.15 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 22.6 p -69.21 139.96 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -66.4 164.87 27.43 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.965 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -25.25 12.04 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.34 -37.84 77.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.8 t -75.22 -35.03 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -59.92 -44.89 94.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.264 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.1 mmt -69.82 -32.48 70.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.984 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.4 tppt? -61.57 -27.32 68.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.467 HG22 ' CG2' ' A' ' 11' ' ' VAL . 62.3 mt -59.9 -43.54 92.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -69.18 -43.06 74.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.87 -50.19 71.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.467 ' CD1' HG12 ' A' ' 21' ' ' VAL . 14.2 mt -63.71 -44.72 92.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . 0.428 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 29.7 t80 -69.31 -28.72 66.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 110.986 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 58' ' ' LYS . 2.4 mtp180 -73.19 -42.43 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.237 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -79.86 4.08 17.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.05 -10.43 30.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.341 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.49 -42.24 95.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.225 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.6 mt -61.91 -42.24 98.85 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.2 -45.98 71.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -58.2 -44.07 87.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.581 ' SD ' ' CD2' ' A' ' 61' ' ' TYR . 64.1 mtm -71.38 -45.55 62.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 111.017 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.429 ' CG2' HG22 ' A' ' 57' ' ' ILE . 2.6 t -62.74 -39.45 84.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.377 1.048 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.29 -28.28 64.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 38.1 t -84.88 -37.86 20.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.072 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 81.7 mt -44.34 156.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -98.92 176.41 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.463 ' CG2' ' HA ' ' A' ' 34' ' ' LYS . 54.1 t -59.05 -47.5 89.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.72 -42.06 83.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.943 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.428 ' OE1' ' CA ' ' A' ' 18' ' ' GLU . 1.2 mm-40 -68.51 -40.82 80.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.516 ' CB ' ' HB3' ' A' ' 37' ' ' LEU . 5.0 mt -66.53 -36.29 82.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.426 ' NE2' ' HA ' ' A' ' 31' ' ' HIS . 17.3 mt-30 -57.94 -42.07 84.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.278 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -61.26 -38.86 80.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.243 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.464 HD22 ' CD1' ' A' ' 60' ' ' LEU . 33.5 mt -57.86 -46.45 84.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.327 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.503 ' CD1' ' CD1' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -74.08 -46.59 41.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.63 -46.15 89.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.547 1.154 . . . . 0.0 110.961 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 20.6 t80 -71.65 -10.01 59.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.752 . . . . 0.0 110.954 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.57 -11.58 15.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 92.86 -23.89 26.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.42 1.075 . . . . 0.0 111.0 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.75 161.24 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -84.13 123.68 30.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.422 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.9 OUTLIER -105.46 -145.4 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.426 ' HA ' ' NE2' ' A' ' 20' ' ' GLN . 0.9 OUTLIER 63.67 84.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.594 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -166.56 179.1 40.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . 0.436 ' O ' HD21 ' A' ' 37' ' ' LEU . 29.5 mtt180 -72.71 155.88 39.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.463 ' HA ' ' CG2' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -47.97 -42.39 27.54 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.4 t60 -64.87 -34.46 78.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 109.537 -179.913 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -71.21 -49.65 41.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.516 ' HB3' ' CB ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -57.93 -43.42 86.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.99 -49.19 77.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 44.4 m -59.48 -35.76 74.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.452 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -43.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -46.38 71.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -58.48 -42.88 88.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.7 t-80 -69.78 -28.84 66.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.503 ' CD1' ' CD1' ' A' ' 23' ' ' LEU . 4.7 mt -63.7 -41.33 98.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 3.3 mt -65.46 -46.04 81.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.8 mtmp? -70.94 -26.29 63.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.63 -7.57 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 101.81 -76.68 0.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.407 1.067 . . . . 0.0 110.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 8.9 t 62.47 145.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -62.49 163.06 16.13 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -14.13 21.09 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 110.946 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.67 -39.83 91.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.31 -40.1 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -60.5 -35.26 75.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 14.6 mmm -73.21 -37.15 66.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.08 -28.0 69.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.378 179.923 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.429 HG22 ' CG2' ' A' ' 11' ' ' VAL . 82.8 mt -63.01 -36.58 76.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -38.31 75.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.26 -49.79 52.9 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.482 1.114 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.464 ' CD1' HD22 ' A' ' 22' ' ' LEU . 7.1 mt -60.98 -48.96 79.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . 0.581 ' CD2' ' SD ' ' A' ' 10' ' ' MET . 25.3 t80 -61.64 -44.75 96.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.961 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 1.0 OUTLIER -56.25 -56.81 16.47 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 110.287 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.552 ' O ' ' CE2' ' A' ' 65' ' ' PHE . 3.8 mtt-85 -39.83 -36.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . 0.563 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -77.85 -43.62 29.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.32 179.949 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.563 ' CD1' ' O ' ' A' ' 64' ' ' ARG . 10.2 p90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . 0.486 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -60.36 -39.8 88.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -59.35 -34.23 72.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.429 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -67.5 -51.16 54.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.63 -41.08 94.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.251 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.516 ' HE3' ' CG ' ' A' ' 61' ' ' TYR . 50.9 mtp -67.22 -46.6 73.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.1 t -56.14 -35.22 41.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.275 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' MET . . . . . 0.472 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -63.8 -9.41 14.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 0.0 110.942 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 0.5 OUTLIER -98.43 -48.04 5.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.506 ' CD1' ' CB ' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -39.27 156.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.3 mmt180 -96.04 169.29 10.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 30.4 t -52.77 -46.58 51.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.94 -42.81 80.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.956 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -69.96 -43.18 72.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 110.325 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.474 HD12 ' CD2' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -64.63 -35.47 81.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -58.09 -37.06 73.77 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.264 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.485 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -67.87 -39.15 81.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 24.6 mt -58.39 -47.15 84.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.497 HD21 ' CG ' ' A' ' 40' ' ' LYS . 10.1 mt -76.16 -48.22 21.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.417 1.073 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.93 -46.2 84.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.129 . . . . 0.0 111.025 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.485 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 18.0 t80 -71.21 -30.26 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.78 . . . . 0.0 111.074 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -88.69 5.52 42.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 86.05 -43.45 3.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.5 mmp_? -40.47 134.83 1.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.317 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -71.15 146.23 49.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.156 . . . . 0.0 109.317 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.19 112.55 17.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 109.238 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.8 p-80 -164.2 127.36 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.599 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 131.58 -164.5 23.52 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.037 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -82.28 164.99 20.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.359 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.9 ttpt -56.3 -36.98 69.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.36 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -57.84 -43.73 86.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -45.21 82.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.928 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 10.7 mt -66.45 -35.96 81.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.412 1.07 . . . . 0.0 109.371 179.918 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.474 ' CD2' HD12 ' A' ' 19' ' ' LEU . 1.3 mm? -64.06 -51.67 62.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 3.7 m -58.56 -42.01 86.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . 0.497 ' CG ' HD21 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -71.23 -43.64 66.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.397 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -55.61 -35.44 65.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.273 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.6 mt -76.27 -46.58 27.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.338 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.469 ' O ' ' N ' ' A' ' 47' ' ' ALA . 48.4 m170 -62.67 -28.38 69.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.587 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.464 HD12 ' CD2' ' A' ' 23' ' ' LEU . 0.9 OUTLIER -56.81 -40.13 75.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.429 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -66.08 -39.38 89.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -76.26 -25.23 54.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.75 11.13 13.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 73.49 114.61 0.07 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -134.92 117.66 16.07 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -45.49 169.08 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -7.44 19.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.549 1.815 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.15 -38.62 72.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.0 t -81.43 -41.4 18.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -59.66 -38.73 82.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.258 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.39 -38.42 65.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.453 ' HG3' ' CD1' ' A' ' 60' ' ' LEU . 0.9 OUTLIER -61.66 -27.56 68.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 62.6 mt -60.85 -42.22 91.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 mttm -70.24 -37.84 75.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -64.06 -50.28 69.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.506 ' CB ' ' CD1' ' A' ' 14' ' ' LEU . 4.8 mt -65.2 -38.72 91.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' TYR . . . . . 0.516 ' CG ' ' HE3' ' A' ' 10' ' ' MET . 44.3 t80 -67.42 -40.81 85.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 9.1 mtp180 -68.02 -54.39 18.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 73.1 mtt-85 -42.54 -37.33 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -96.38 43.55 1.08 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.515 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 23.3 p90 . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.8 mmt . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.554 0.216 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -173.86 -166.04 0.28 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.7 t0 -146.65 178.6 8.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.449 ' O ' ' NZ ' ' A' ' 8' ' ' LYS . 30.2 t -94.85 32.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -128.39 -45.36 1.36 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . 0.441 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.9 OUTLIER -63.5 -38.91 92.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mt -59.17 -42.31 90.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.449 ' NZ ' ' O ' ' A' ' 4' ' ' SER . 0.0 OUTLIER -63.18 -51.0 68.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -59.94 -41.23 91.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.267 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.451 ' CE ' ' HA ' ' A' ' 58' ' ' LYS . 85.7 mtp -65.56 -46.14 80.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.589 ' CG2' ' CD1' ' A' ' 57' ' ' ILE . 17.6 t -63.14 -36.77 77.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.47 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 3.0 mtt -63.74 -10.98 22.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.985 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 21.9 t -102.05 4.84 40.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.036 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.445 ' CD1' ' CD1' ' A' ' 22' ' ' LEU . 88.5 mt -89.18 148.44 23.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.447 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 7.7 ptm180 -90.49 171.25 9.55 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.331 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 82.7 t -52.95 -46.13 52.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -42.54 86.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -65.71 -44.83 84.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.447 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.3 mm? -56.56 -38.41 71.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 24' ' ' GLY . 5.0 mt-30 -58.45 -34.47 70.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.458 ' CG1' HD13 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -72.8 -42.92 61.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.445 ' CD1' ' CD1' ' A' ' 14' ' ' LEU . 29.2 mt -59.3 -46.78 87.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' GLY . 3.9 mt -75.52 -47.23 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.401 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -56.16 -44.18 88.8 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.411 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 30.8 t80 -74.0 -14.79 61.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.999 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.7 -12.36 18.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.45 -32.96 5.78 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 0.0 111.025 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.7 mmp_? -44.99 155.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.771 . . . . 0.0 110.302 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -78.45 145.09 35.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -129.27 112.18 13.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.6 t-80 -173.47 105.98 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.588 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 153.7 -169.85 32.38 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -74.36 178.82 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 18.7 ttpt -66.28 -45.45 80.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.3 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 19.6 t60 -57.84 -44.06 86.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.634 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -64.71 -44.03 91.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 41.8 mt -68.02 -44.17 77.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.47 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 2.4 mm? -58.48 -45.92 87.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.5 m -59.18 -37.21 76.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.435 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -69.63 -42.09 74.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.419 1.074 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.03 -41.32 82.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.1 -46.78 87.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 3.7 m170 -59.32 -29.88 67.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.8 mt -67.01 -35.96 81.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mt -67.42 -46.33 73.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.33 -27.95 61.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.16 -4.85 57.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 81.62 108.85 0.37 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -127.03 127.03 44.11 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -42.6 163.75 0.13 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -5.48 16.84 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.504 1.791 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.99 -43.8 86.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 12.1 t -73.86 -34.68 40.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -59.88 -34.53 73.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 25.8 mmm -69.45 -40.25 77.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -61.9 -31.9 72.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.589 ' CD1' ' CG2' ' A' ' 11' ' ' VAL . 88.5 mt -67.11 -38.73 81.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.344 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.451 ' HA ' ' CE ' ' A' ' 10' ' ' MET . 45.5 mttt -69.95 -42.0 73.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -67.66 -44.43 77.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.458 HD13 ' CG1' ' A' ' 21' ' ' VAL . 10.9 mt -61.25 -48.65 80.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 71.5 t80 -67.67 -39.74 84.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.5 mtp180 -54.7 -58.7 6.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 70.4 mtp180 -53.34 -21.06 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 65' ' ' PHE . 3.2 mtp180 -104.57 18.43 22.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 ptp . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.525 0.202 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -176.35 128.27 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -137.23 15.36 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.305 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.2 t 79.02 -58.87 0.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.613 1.196 . . . . 0.0 109.954 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.13 -33.88 74.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -72.83 -43.04 63.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.166 . . . . 0.0 110.257 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 41.5 mt -59.82 -39.79 86.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.29 -50.17 74.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -61.52 -40.9 96.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.3 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.408 ' CE ' ' HG3' ' A' ' 58' ' ' LYS . 1.1 mmm -69.6 -45.94 67.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.959 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.463 ' CG2' HG21 ' A' ' 57' ' ' ILE . 9.1 t -63.63 -39.18 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.254 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mmm -57.1 -36.57 70.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.974 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' SER . . . . . 0.438 ' O ' ' NH1' ' A' ' 64' ' ' ARG . 0.6 OUTLIER -66.05 -39.66 90.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 0.0 110.018 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.414 HD22 ' N ' ' A' ' 61' ' ' TYR . 76.2 mt -45.43 148.87 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.22 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.8 mtp-105 -92.33 -176.95 4.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 88.8 t -59.68 -46.83 92.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.87 -41.32 82.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 -179.896 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.423 ' N ' ' OE1' ' A' ' 18' ' ' GLU . 1.8 mp0 -67.16 -46.32 74.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.456 HD12 ' CD2' ' A' ' 38' ' ' LEU . 2.9 mt -62.79 -34.38 77.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -57.94 -51.13 70.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -67.02 -36.0 76.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -57.86 -41.63 82.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 3.1 mt -74.8 -38.21 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.38 -38.86 97.05 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.52 1.137 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -69.43 -38.0 77.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.465 ' CB ' HD13 ' A' ' 44' ' ' LEU . . . -87.42 -3.73 59.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.76 -32.2 4.92 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.82 142.5 0.2 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 0.768 . . . . 0.0 110.282 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -73.8 133.88 43.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.463 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -109.73 -151.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.463 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.3 t-80 64.71 105.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.644 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 158.05 -158.3 29.02 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.26 152.35 39.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.471 ' CE ' HD21 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -64.26 -40.51 96.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.254 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -59.72 -43.84 94.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.616 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -65.47 -47.2 76.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 16.2 mt -62.53 -36.0 81.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.471 HD21 ' CE ' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.82 -50.34 74.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 4.8 m -59.76 -36.14 76.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.353 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -65.57 -41.78 92.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.92 -41.4 78.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.4 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -68.14 -43.87 77.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.077 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.1 m170 -63.63 -28.9 70.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.465 HD13 ' CB ' ' A' ' 26' ' ' ALA . 3.3 mt -63.48 -37.47 87.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.2 mt -64.89 -46.18 82.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -26.54 60.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.414 1.071 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.89 10.5 15.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.08 100.32 0.17 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.07 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 17.8 p -101.13 123.56 45.46 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 2.2 m -52.92 161.71 1.15 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.08 . . . . 0.0 110.048 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -25.86 11.46 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.495 1.787 . . . . 0.0 110.983 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.48 -40.95 93.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.102 . . . . 0.0 109.318 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 11.5 t -74.77 -29.07 22.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.325 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 10.7 mt-30 -59.99 -43.31 95.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.413 1.07 . . . . 0.0 110.32 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 7.0 mmm -67.3 -35.45 79.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -61.94 -27.86 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.09 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.463 HG21 ' CG2' ' A' ' 11' ' ' VAL . 52.4 mt -66.07 -39.61 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.408 ' HG3' ' CE ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -69.91 -41.88 74.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.27 -47.93 77.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.276 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 26.1 mt -64.9 -43.05 94.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . 0.414 ' N ' HD22 ' A' ' 14' ' ' LEU . 61.6 t80 -64.06 -38.53 91.39 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.423 1.077 . . . . 0.0 111.032 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 31.4 mtt180 -61.67 -45.39 94.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.387 1.055 . . . . 0.0 110.257 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -44.52 -49.56 9.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.438 ' NH1' ' O ' ' A' ' 13' ' ' SER . 11.2 mtp180 -44.95 -31.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 110.959 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.431 0.158 . . . . 0.0 111.075 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . 74.13 139.35 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 45.9 m-20 -158.04 -45.5 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.1 t 174.36 -56.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 109.98 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.91 -32.99 70.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -68.83 -46.83 67.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -59.55 -39.03 82.66 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.555 1.16 . . . . 0.0 109.287 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -51.0 71.71 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -64.64 -44.25 91.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.431 ' CE ' ' HA ' ' A' ' 58' ' ' LYS . 2.3 mmm -60.5 -46.07 91.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.453 ' CG2' HD12 ' A' ' 57' ' ' ILE . 3.3 t -67.67 -37.85 79.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.248 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.29 -12.02 47.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.97 -14.22 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.17 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 49.1 mt -67.66 159.05 30.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.96 -176.17 6.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 110.264 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.439 ' CG2' ' HG3' ' A' ' 34' ' ' LYS . 94.4 t -66.86 -46.68 84.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.54 -42.7 99.7 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.947 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -60.38 -38.81 85.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.0 mt -67.37 -33.69 75.75 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -63.96 -31.7 72.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 10.7 t -66.4 -46.21 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.422 ' CD2' HG22 ' A' ' 11' ' ' VAL . 6.1 mp -58.89 -41.42 87.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.6 mt -74.63 -40.74 61.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.89 -46.05 92.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -72.21 -25.9 61.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 0.743 . . . . 0.0 111.004 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -88.46 -11.65 45.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 93.13 -31.84 6.05 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 23.6 mmt180 -44.12 139.52 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 110.305 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -74.65 122.11 22.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.352 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 -147.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 69.95 115.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.626 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 151.21 -157.23 27.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.553 1.158 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -77.26 157.4 30.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 0.759 . . . . 0.0 110.302 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.451 ' HD3' ' CD2' ' A' ' 38' ' ' LEU . 3.5 tttt -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.217 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 6.5 t60 -58.07 -43.94 87.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.581 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.05 -48.48 73.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 12.7 mt -62.68 -37.83 87.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.26 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.451 ' CD2' ' HD3' ' A' ' 34' ' ' LYS . 0.4 OUTLIER -59.76 -50.18 74.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.42 1.075 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 41.1 m -68.04 -36.54 80.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.416 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -62.04 -40.97 97.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.56 -47.76 62.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 109.208 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.2 mt -60.63 -46.43 90.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.305 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.3 t-80 -59.89 -29.06 68.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.595 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 2.1 mt -64.81 -40.69 95.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mt -66.55 -46.68 75.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.08 -29.24 66.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -82.42 -0.11 44.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 114.01 0.64 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.465 1.103 . . . . 0.0 110.947 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -134.1 118.99 18.35 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -41.05 160.7 0.13 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -4.43 15.39 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.466 1.772 . . . . 0.0 111.002 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.89 -41.69 74.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.2 t -72.84 -29.99 31.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.262 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 18.2 mt-30 -61.41 -38.73 88.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.403 1.064 . . . . 0.0 110.275 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.6 mmt -69.03 -36.16 77.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.123 . . . . 0.0 110.976 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.6 tppt? -65.07 -28.05 69.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.453 HD12 ' CG2' ' A' ' 11' ' ' VAL . 91.4 mt -65.86 -36.02 76.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.431 ' HA ' ' CE ' ' A' ' 10' ' ' MET . 28.2 mttp -67.69 -44.97 76.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -44.1 90.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 110.276 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 17.6 mt -63.56 -47.72 80.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.233 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 43.4 t80 -66.73 -41.11 88.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 111.029 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.2 mtt180 -55.12 -55.56 29.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -41.06 -40.07 1.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.25 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.75 -30.18 20.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.46 1.1 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.445 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 111.057 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.518 0.199 . . . . 0.0 110.952 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.402 ' HB1' ' NZ ' ' A' ' 58' ' ' LYS . . . -47.05 140.63 4.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -163.65 -43.97 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.086 . . . . 0.0 109.375 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.2 t 172.42 -55.75 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.043 . . . . 0.0 109.984 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.22 -30.52 71.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 109.234 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -73.0 -45.75 56.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.71 -38.79 92.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.404 ' CG ' HD13 ' A' ' 42' ' ' LEU . 0.5 OUTLIER -63.58 -48.35 77.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.098 . . . . 0.0 109.37 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -59.95 -44.58 94.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 110.286 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 76.5 mtp -70.08 -43.36 71.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.421 ' CG2' HG21 ' A' ' 57' ' ' ILE . 4.0 t -61.34 -36.82 75.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.64 -28.64 63.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 t -73.49 -20.62 60.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.468 HD21 ' CB ' ' A' ' 60' ' ' LEU . 92.7 mt -64.79 158.91 23.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.412 ' CZ ' ' NH1' ' A' ' 64' ' ' ARG . 16.2 mmt85 -88.28 -179.35 6.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.448 HG13 ' CD1' ' A' ' 37' ' ' LEU . 67.7 t -63.2 -45.47 98.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -61.48 -42.78 99.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -63.25 -46.96 84.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.458 ' O ' ' CD2' ' A' ' 23' ' ' LEU . 1.4 mt -58.43 -33.61 69.88 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.538 1.148 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 mm100 -63.28 -31.6 72.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 4.0 t -71.5 -36.21 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.231 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 4.1 mt -58.97 -44.67 91.57 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.458 ' CD2' ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.12 -45.23 42.39 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.34 -46.07 87.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.12 . . . . 0.0 110.971 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -70.98 -15.04 62.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 0.73 . . . . 0.0 110.993 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -104.27 8.94 36.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 59.05 29.09 64.75 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.443 1.089 . . . . 0.0 110.988 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.5 mmt180 -100.6 161.53 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 0.793 . . . . 0.0 110.356 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.0 t30 -72.42 133.62 44.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 109.283 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.464 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -136.39 102.09 4.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.86 87.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.633 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.75 -159.17 21.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.26 160.72 24.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 110.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.445 ' HG3' ' CG2' ' A' ' 16' ' ' VAL . 5.5 ttmt -55.21 -42.54 73.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -57.84 -44.15 86.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.605 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -66.58 -46.18 76.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.267 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.448 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.2 mt -63.96 -36.49 84.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.431 1.082 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.434 HD21 ' CD ' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.81 -36.98 75.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -69.42 -37.81 77.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.444 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.5 mtmm -62.43 -36.53 82.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.402 ' HB1' ' CG1' ' A' ' 11' ' ' VAL . . . -65.79 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.535 ' CD2' ' N ' ' A' ' 42' ' ' LEU . 0.1 OUTLIER -67.18 -47.77 69.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.492 ' O ' ' CB ' ' A' ' 47' ' ' ALA . 1.1 m170 -59.74 -28.76 67.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.618 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.9 mt -64.42 -43.43 94.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.142 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.2 mt -71.44 -48.31 50.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mtpt -62.66 -32.51 73.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 43' ' ' HIS . . . -84.94 7.68 20.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.0 95.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 t -99.83 141.09 33.11 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.46 160.34 0.46 Allowed Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -12.98 21.67 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.57 1.826 . . . . 0.0 111.013 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -68.64 -40.32 80.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 21.7 t -74.16 -30.12 26.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.466 ' HA ' ' CD1' ' A' ' 57' ' ' ILE . 22.0 mt-30 -60.0 -36.98 78.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 21.3 mmt -73.03 -35.53 66.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.961 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.99 -27.81 69.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.466 ' CD1' ' HA ' ' A' ' 54' ' ' GLN . 35.6 mt -64.2 -42.03 94.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' NZ ' ' HB1' ' A' ' 2' ' ' ALA . 3.2 mttp -69.98 -38.61 76.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -68.92 -49.95 53.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.277 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.468 ' CB ' HD21 ' A' ' 14' ' ' LEU . 12.3 mt -59.15 -43.76 92.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 44.3 t80 -70.01 -43.7 70.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -56.45 -53.82 53.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 51.0 mtt-85 -43.56 -51.57 6.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.606 1.191 . . . . 0.0 110.252 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.412 ' NH1' ' CZ ' ' A' ' 15' ' ' ARG . 0.6 OUTLIER -53.45 -33.02 52.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 111.002 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.3 mtp . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.509 0.195 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -91.11 142.41 27.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.557 1.16 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -156.73 -45.64 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.373 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.5 t 176.8 -58.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.16 -36.99 66.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.64 -39.1 67.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -62.82 -38.83 92.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.27 -40.66 96.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -69.51 -41.97 75.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.459 ' HE2' ' CG ' ' A' ' 58' ' ' LYS . 71.6 mtp -70.98 -45.78 63.47 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.426 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 3.4 t -61.66 -36.59 74.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.453 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 3.8 mmm -65.48 -9.46 26.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 t -103.39 5.4 37.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.426 ' CD1' ' HA ' ' A' ' 11' ' ' VAL . 79.5 mt -90.21 148.43 22.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.244 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.405 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 7.6 mmm180 -94.05 175.35 6.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 58.3 t -54.8 -40.23 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.13 -40.27 95.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.189 . . . . 0.0 110.007 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -71.58 -44.27 64.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.405 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 3.7 mm? -57.23 -35.07 69.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.354 179.909 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -57.65 -48.09 80.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.439 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -70.19 -37.23 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.25 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.37 -47.48 83.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.434 ' CD1' ' O ' ' A' ' 29' ' ' ASN . 6.3 mt -76.22 -46.76 26.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.17 -46.27 86.0 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.439 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 28.7 t80 -67.12 -17.79 65.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 0.77 . . . . 0.0 110.995 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -103.91 -5.25 22.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.34 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 90.2 -34.05 4.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.126 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -44.42 155.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.503 0.767 . . . . 0.0 110.234 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . 0.434 ' O ' ' CD1' ' A' ' 23' ' ' LEU . 28.1 t-20 -80.45 144.77 32.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.62 -152.94 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 72.59 116.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.657 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.47 -164.21 28.08 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -71.19 163.3 27.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 18.1 ttpt -67.89 -45.21 75.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.9 t60 -58.21 -44.22 88.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -64.72 -43.9 91.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.386 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.6 mt -68.17 -43.26 78.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.453 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 2.1 mm? -58.64 -43.95 89.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.2 m -59.49 -38.41 80.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.6 mtmt -72.11 -38.12 69.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.64 -41.26 79.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.3 mt -66.2 -44.36 84.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.431 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.0 t-80 -62.78 -28.96 70.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.577 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 2.9 mt -64.15 -33.74 76.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.67 -45.11 79.96 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.579 1.174 . . . . 0.0 109.267 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -77.28 -26.22 52.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.93 8.69 19.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.55 122.24 0.23 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -142.02 118.64 11.01 Favored 'General case' 0 C--N 1.326 -0.435 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -44.43 163.24 0.19 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -9.12 20.6 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.488 1.783 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.3 -40.8 86.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.377 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.4 t -70.41 -35.71 63.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.443 1.09 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 46.4 mt-30 -59.94 -37.5 79.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 110.238 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.5 mmt -66.96 -38.85 86.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.0 111.045 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.11 -29.14 69.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 59.2 mt -65.87 -36.78 78.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.459 ' CG ' ' HE2' ' A' ' 10' ' ' MET . 0.1 OUTLIER -69.78 -42.57 73.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.415 1.072 . . . . 0.0 109.229 -179.955 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -65.17 -49.64 69.03 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 110.357 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 13.0 mt -60.63 -49.51 77.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 86.2 t80 -58.07 -43.86 87.21 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.497 1.123 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 65' ' ' PHE . 14.1 mtp180 -62.54 -54.51 38.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -39.4 -35.82 0.31 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.311 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 65' ' ' PHE . 7.5 mtp180 -80.38 -43.55 20.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 111.046 -179.898 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.5 ptp . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.496 0.189 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -151.67 141.23 21.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.212 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -150.79 -46.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.2 t 173.9 -46.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.47 1.106 . . . . 0.0 110.052 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -64.89 -37.05 86.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -73.01 -40.49 65.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -59.98 -38.27 82.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.72 -36.75 73.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -66.46 -44.26 83.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 110.348 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.472 ' HE3' ' CG ' ' A' ' 58' ' ' LYS . 55.2 mtp -71.48 -43.76 66.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.941 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.8 t -63.58 -36.61 77.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -12.36 18.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.593 1.183 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -101.77 -38.61 7.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 110.019 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 76.0 mt -43.26 153.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.428 ' O ' ' CD1' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -86.71 -170.79 3.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.307 179.939 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.466 HG21 ' CE ' ' A' ' 34' ' ' LYS . 14.7 t -68.45 -47.47 77.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -60.31 -42.85 96.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.089 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -63.36 -41.43 98.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.462 ' O ' ' CD2' ' A' ' 23' ' ' LEU . 4.9 mt -66.67 -33.75 76.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.3 mt-30 -62.94 -31.87 73.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.083 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 4.0 t -70.58 -37.04 68.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.404 HD22 ' CD1' ' A' ' 60' ' ' LEU . 1.9 mt -58.88 -45.87 89.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.462 ' CD2' ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.33 -43.99 47.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.348 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.37 -46.27 94.14 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 8.2 t80 -67.04 -15.11 63.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.5 -9.45 21.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 94.96 -26.17 20.18 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.566 1.166 . . . . 0.0 110.939 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 26.5 mmt85 -51.59 158.7 0.87 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.462 0.743 . . . . 0.0 110.226 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -84.16 137.03 33.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.58 102.98 9.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -165.97 92.98 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.612 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.19 -162.42 29.88 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.1 168.7 13.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 110.272 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.466 ' CE ' HG21 ' A' ' 16' ' ' VAL . 4.2 tppp? -55.88 -45.45 78.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.25 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 29.8 t60 -59.65 -44.06 93.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.612 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.7 mt-10 -65.75 -46.72 77.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.464 ' CD1' HG11 ' A' ' 16' ' ' VAL . 30.9 mt -62.18 -38.33 88.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.406 ' CD1' HD12 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -59.73 -44.86 93.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.9 m -59.56 -36.28 75.9 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 12.8 mttm -67.99 -42.99 79.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 1.185 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.06 -37.29 78.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.432 HD22 ' N ' ' A' ' 42' ' ' LEU . 0.7 OUTLIER -70.61 -46.47 63.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.473 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.1 m170 -65.29 -27.94 68.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.572 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.5 mt -56.84 -44.4 82.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.231 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mp -66.94 -48.63 67.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.4 ttpt -63.69 -26.71 68.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.23 0.38 36.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.13 75.95 0.5 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -93.2 135.29 34.53 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.16 165.46 0.18 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.999 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 -6.51 18.18 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.412 1.743 . . . . 0.0 111.057 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.81 -42.78 73.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.6 t -67.99 -37.21 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 53.8 mt-30 -60.01 -34.46 73.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 18.7 mmm -70.97 -39.36 72.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.944 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.6 tppt? -61.95 -30.12 70.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.445 ' CG2' ' HE1' ' A' ' 10' ' ' MET . 97.3 mt -65.01 -35.91 76.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.472 ' CG ' ' HE3' ' A' ' 10' ' ' MET . 1.7 mtpm? -67.84 -39.64 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.42 ' OE2' ' N ' ' A' ' 59' ' ' GLU . 2.4 mm-40 -69.37 -49.69 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.404 ' CD1' HD22 ' A' ' 22' ' ' LEU . 11.4 mt -57.65 -46.19 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 81.0 t80 -69.98 -35.07 74.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.999 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -30.34 69.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.5 mtt180 -69.05 -31.3 69.98 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.462 1.101 . . . . 0.0 110.361 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 3.8 mtp85 -65.34 -17.36 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 110.313 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.476 0.179 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -66.88 115.68 6.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 4' ' ' SER . 44.9 t0 -118.88 17.92 13.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.4 t 84.61 -58.94 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.028 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -62.52 -23.08 66.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -71.81 -39.88 69.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 0.0 110.252 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -59.64 -37.27 78.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.307 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.53 -48.59 80.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 109.222 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -42.68 97.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.438 1.086 . . . . 0.0 110.226 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.53 ' HE3' ' CD2' ' A' ' 61' ' ' TYR . 40.4 mtp -68.02 -46.45 71.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.407 1.067 . . . . 0.0 110.953 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.448 ' CG2' HG22 ' A' ' 57' ' ' ILE . 2.4 t -57.19 -36.34 51.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.244 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.17 -15.68 6.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.944 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 37.6 t -91.3 -43.25 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 0.0 109.975 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.469 ' CD1' ' HB3' ' A' ' 18' ' ' GLU . 0.2 OUTLIER -40.96 157.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.85 -172.55 2.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.223 -179.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.474 HG11 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -68.04 -46.76 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.93 -39.01 76.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.054 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.469 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 1.3 mp0 -71.89 -47.31 53.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.472 HD12 ' CD1' ' A' ' 38' ' ' LEU . 5.4 mt -58.6 -38.75 78.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.254 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -59.99 -43.85 94.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -59.76 -39.04 78.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.47 ' CD2' ' CD1' ' A' ' 60' ' ' LEU . 32.8 mt -58.05 -46.2 85.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.433 HD13 ' CD1' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -74.52 -47.7 31.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.53 -46.06 88.78 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.46 1.1 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 18.0 t80 -69.75 -23.76 63.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 0.803 . . . . 0.0 110.963 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -95.85 -4.59 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.419 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 89.27 -21.26 29.23 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 110.993 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.0 mpt_? -50.87 153.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 0.726 . . . . 0.0 110.215 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -78.31 139.52 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.62 108.45 9.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -176.32 82.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.579 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -175.97 -162.98 27.88 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.479 1.112 . . . . 0.0 111.067 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -82.42 166.31 19.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.399 0.705 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.466 ' CE ' HG23 ' A' ' 16' ' ' VAL . 3.2 tppp? -53.43 -45.08 69.31 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 t60 -59.99 -44.08 94.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.643 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -66.44 -42.87 87.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.474 ' CD1' HG11 ' A' ' 16' ' ' VAL . 30.7 mt -66.04 -39.15 89.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.472 ' CD1' HD12 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -58.83 -43.79 90.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.3 m -62.39 -35.93 80.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.345 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.2 mttm -65.82 -42.98 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -44.46 76.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.232 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.425 ' N ' HD22 ' A' ' 42' ' ' LEU . 1.3 mt -65.61 -46.32 79.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.5 t-80 -61.85 -28.54 69.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.433 ' CD1' HD13 ' A' ' 23' ' ' LEU . 3.8 mt -60.26 -41.27 92.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -64.13 -49.31 72.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.274 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -23.28 63.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.78 10.76 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 74.88 92.1 0.17 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.2 p -107.2 126.25 52.17 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.53 171.54 0.78 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -13.01 21.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.549 1.815 . . . . 0.0 111.012 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.41 -38.46 74.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.589 1.181 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.69 -37.88 21.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 33.9 mt-30 -59.73 -46.16 89.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 1.074 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.9 mmt -67.3 -33.59 75.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.4 tppt? -61.9 -27.73 69.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.501 ' O ' ' CB ' ' A' ' 61' ' ' TYR . 44.9 mt -64.11 -40.74 90.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -64.22 -40.06 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -70.5 -48.39 55.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.47 ' CD1' ' CD2' ' A' ' 22' ' ' LEU . 14.2 mt -64.96 -41.09 95.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . 0.53 ' CD2' ' HE3' ' A' ' 10' ' ' MET . 89.1 t80 -67.94 -32.29 72.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.527 ' HA ' ' CD2' ' A' ' 65' ' ' PHE . 1.3 mtp85 -76.45 -53.54 7.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -49.62 -25.49 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.2 -33.02 73.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.264 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.527 ' CD2' ' HA ' ' A' ' 62' ' ' ARG . 33.8 m-85 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.489 0.185 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . 72.06 108.09 0.07 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 4' ' ' SER . 31.4 t70 -126.09 17.99 7.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.477 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 1.7 t 84.68 -59.11 0.1 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 109.959 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.33 -35.0 78.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -71.47 -42.7 67.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.5 mt -59.91 -39.98 87.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.422 1.076 . . . . 0.0 109.308 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.458 ' CG ' HD21 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -71.49 -39.64 70.74 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -44.55 92.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.0 mtm -71.46 -43.4 66.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.438 1.086 . . . . 0.0 110.98 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.433 ' CG2' HG22 ' A' ' 57' ' ' ILE . 2.5 t -65.36 -42.52 93.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.26 -29.42 58.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.81 -39.38 30.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 0.0 110.022 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.41 ' HB3' ' CB ' ' A' ' 18' ' ' GLU . 42.9 mt -40.35 154.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -87.53 176.65 7.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.327 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.464 HG13 ' CD1' ' A' ' 37' ' ' LEU . 5.4 t -57.95 -44.35 86.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.26 -42.88 99.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.41 ' CB ' ' HB3' ' A' ' 14' ' ' LEU . 1.3 mp0 -63.09 -34.95 78.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.475 HD11 ' CD2' ' A' ' 38' ' ' LEU . 3.8 mt -67.9 -33.63 75.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.24 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -65.06 -31.8 73.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 7.0 t -66.94 -39.48 83.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.2 mp -58.54 -46.58 86.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.251 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -75.38 -42.91 52.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.92 -46.33 94.3 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.52 1.138 . . . . 0.0 111.053 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.403 ' CE2' ' HB1' ' A' ' 52' ' ' ALA . 3.1 t80 -76.68 -12.31 59.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 111.065 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.28 16.08 23.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 48.06 52.74 16.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 10.6 mmp_? -122.28 170.82 9.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 110.378 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 6.6 t-20 -85.56 126.67 34.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.429 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 1.2 pttt -124.96 101.21 6.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.15 94.28 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.617 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.74 -165.71 37.67 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 47.9 mtt85 -81.06 168.96 18.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 0.801 . . . . 0.0 110.28 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.434 ' HG3' ' CD2' ' A' ' 38' ' ' LEU . 3.1 tppt? -55.31 -40.95 71.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.2 t60 -57.86 -44.16 86.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.647 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -65.73 -45.83 81.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.265 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.464 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.7 mt -66.06 -37.79 86.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.475 ' CD2' HD11 ' A' ' 19' ' ' LEU . 1.1 mm? -58.73 -51.09 71.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 8.7 m -63.03 -36.11 82.47 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.466 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -64.87 -43.23 93.64 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.05 -42.72 72.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.458 HD21 ' CG ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -65.29 -47.11 77.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' ALA . 59.1 t-80 -60.03 -28.72 67.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.598 1.186 . . . . 0.0 109.556 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.0 mt -59.83 -44.1 94.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.7 mp -62.02 -51.71 66.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.09 -28.05 69.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.91 -10.34 59.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.67 -72.88 0.21 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 7.3 t 62.88 141.32 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.21 164.61 17.44 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.443 1.089 . . . . 0.0 110.04 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -16.54 20.11 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.521 1.801 . . . . 0.0 110.976 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.403 ' HB1' ' CE2' ' A' ' 25' ' ' TYR . . . -66.3 -37.87 86.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 94.8 t -70.68 -38.22 72.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 37.3 mt-30 -59.95 -41.81 92.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 4.0 mmt -69.57 -35.1 75.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 111.023 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.72 -28.09 69.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.433 HG22 ' CG2' ' A' ' 11' ' ' VAL . 46.9 mt -64.6 -44.34 96.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 109.301 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -58.32 -35.21 71.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 -73.23 -50.34 22.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.147 . . . . 0.0 110.34 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 8.1 mt -59.69 -42.14 92.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.422 1.076 . . . . 0.0 109.31 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 62.0 t80 -68.88 -37.5 79.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.617 ' NH2' ' CZ ' ' A' ' 65' ' ' PHE . 0.8 OUTLIER -66.78 -52.89 38.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -44.69 -43.93 8.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 65' ' ' PHE . 9.8 mtp180 -54.73 -34.2 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.617 ' CZ ' ' NH2' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.571 0.224 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -144.7 123.55 12.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.404 1.065 . . . . 0.0 109.381 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.435 ' O ' ' CB ' ' A' ' 4' ' ' SER . 0.2 OUTLIER -130.17 -45.64 1.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.34 -179.943 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.435 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.3 t 164.61 -59.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.113 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.42 -26.77 68.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -72.91 -43.21 62.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.333 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 71.0 mt -63.3 -38.78 92.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.38 -42.36 79.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -63.34 -44.53 94.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 mtm -70.39 -40.79 73.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.414 HG23 ' CG2' ' A' ' 57' ' ' ILE . 2.7 t -65.87 -36.42 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.15 -12.28 18.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -101.38 -14.27 17.65 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 110.007 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.0 mt -61.71 158.94 14.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.465 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -95.54 165.27 12.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.312 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 77.2 t -53.0 -47.32 54.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.074 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -34.44 71.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.939 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -72.02 -43.35 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.465 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.4 mm? -56.59 -39.69 73.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -57.86 -38.85 76.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 110.35 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.466 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -65.69 -41.2 89.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.469 HD23 ' CD1' ' A' ' 60' ' ' LEU . 33.6 mt -58.55 -46.45 86.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.321 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.462 ' CD2' ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -74.19 -39.57 63.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -57.8 -35.47 75.0 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -73.38 -38.94 65.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 0.717 . . . . 0.0 111.018 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -92.18 20.07 6.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 109.261 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 42.54 59.97 2.97 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.453 1.096 . . . . 0.0 110.938 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -121.28 171.14 8.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 0.794 . . . . 0.0 110.306 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -77.2 133.66 38.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.431 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.0 -153.98 0.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.431 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.0 m-70 62.41 112.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.611 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 154.08 -163.61 31.05 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.4 mpt_? -67.88 159.3 30.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 0.789 . . . . 0.0 110.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.94 -45.15 78.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.396 1.06 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 31.9 t60 -57.44 -44.49 84.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -67.49 -41.64 84.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 16.4 mt -68.36 -40.64 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -58.43 -39.3 79.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 26.8 m -61.82 -36.07 80.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 10.5 mttm -68.09 -43.21 79.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.53 -41.12 84.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.445 ' N ' HD23 ' A' ' 42' ' ' LEU . 0.6 OUTLIER -64.58 -46.52 82.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.453 1.096 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.456 ' O ' ' N ' ' A' ' 47' ' ' ALA . 2.3 m-70 -66.89 -28.27 68.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.576 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.405 ' CD1' ' CD1' ' A' ' 23' ' ' LEU . 4.4 mt -56.72 -42.25 78.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 1.085 . . . . 0.0 109.281 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mp -63.84 -37.55 87.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -76.61 -30.77 57.08 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.486 1.116 . . . . 0.0 109.303 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.48 8.74 17.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.92 113.63 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.572 1.17 . . . . 0.0 110.986 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -124.27 128.37 49.05 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.87 168.24 0.35 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.978 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -16.2 20.24 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.519 1.8 . . . . 0.0 110.981 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.78 91.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.9 t -74.89 -36.68 39.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 63.5 mt-30 -60.67 -34.24 74.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.331 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.1 mmt -71.54 -37.81 71.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -28.81 69.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.414 ' CG2' HG23 ' A' ' 11' ' ' VAL . 94.3 mt -63.93 -39.8 86.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -70.18 -42.63 72.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.15 -49.56 71.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.145 . . . . 0.0 110.331 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.469 ' CD1' HD23 ' A' ' 22' ' ' LEU . 10.8 mt -56.99 -49.97 74.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -66.33 -43.11 87.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.8 mtp180 -63.47 -52.35 61.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 29.2 mtt-85 -44.61 -51.44 9.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.5 -29.99 38.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 111.042 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.53 0.205 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -44.83 137.42 4.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -163.38 -44.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 2.4 t 171.43 -55.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -64.79 -35.09 79.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -69.24 -43.87 73.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 110.335 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.461 HD23 ' CD1' ' A' ' 57' ' ' ILE . 1.3 mp -59.45 -43.12 93.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.232 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.4 -47.95 79.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.99 -42.18 89.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.493 1.12 . . . . 0.0 110.33 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -71.49 -45.94 61.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.435 1.084 . . . . 0.0 111.046 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.417 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 2.5 t -66.06 -36.63 77.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.65 -18.56 62.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.435 1.084 . . . . 0.0 111.001 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -94.56 -39.14 10.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.435 HD23 ' CB ' ' A' ' 60' ' ' LEU . 83.4 mt -41.69 152.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 4.9 ptt180 -85.09 167.53 15.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 72.6 t -52.92 -46.13 52.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.256 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.63 -37.02 77.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.156 . . . . 0.0 109.971 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 40.2 mt-10 -70.75 -39.52 73.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.459 HD11 ' CD2' ' A' ' 38' ' ' LEU . 2.6 mt -66.37 -33.23 75.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -62.24 -31.57 72.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 3.8 t -72.24 -38.36 61.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 15.2 mt -58.97 -46.41 88.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.9 mt -75.4 -45.47 38.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.22 -46.2 86.48 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -67.68 -36.3 80.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 0.754 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -82.95 -6.19 59.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 91.62 -32.07 5.49 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.588 1.18 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 32.3 mmt180 -41.14 142.69 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 0.796 . . . . 0.0 110.315 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 54.9 t30 -74.47 126.95 31.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -103.83 99.25 9.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.254 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.2 t-80 -158.57 134.29 8.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.564 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 125.78 -162.48 20.0 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.443 1.09 . . . . 0.0 110.947 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.87 172.32 13.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 0.79 . . . . 0.0 110.284 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -63.62 -40.13 96.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.241 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -58.4 -38.2 76.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.496 1.123 . . . . 0.0 109.524 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.04 -46.25 68.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.285 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.8 mt -66.98 -39.75 87.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.459 ' CD2' HD11 ' A' ' 19' ' ' LEU . 1.4 mm? -58.88 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.1 m -60.77 -38.33 84.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.333 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -67.04 -40.82 87.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -63.47 -43.9 95.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.46 ' N ' HD21 ' A' ' 42' ' ' LEU . 1.3 mt -66.09 -47.22 74.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.1 t-80 -59.36 -29.02 67.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.638 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.0 mt -63.56 -41.18 98.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.449 HD22 ' CD2' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -66.22 -31.4 72.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.74 -24.87 28.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -87.46 10.97 15.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.22 93.39 0.2 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.418 1.074 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.8 p -98.28 126.94 43.98 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -55.0 164.38 1.24 Allowed Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.467 1.105 . . . . 0.0 109.969 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -16.83 19.99 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.46 1.768 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.22 -38.12 75.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.4 t -76.15 -34.85 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 29.5 mt-30 -59.73 -37.85 80.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.4 mmm -72.05 -35.12 69.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -28.81 69.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.461 ' CD1' HD23 ' A' ' 7' ' ' LEU . 92.1 mt -68.03 -39.03 80.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.238 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -70.19 -36.83 74.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -71.57 -49.52 39.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.435 ' CB ' HD23 ' A' ' 14' ' ' LEU . 12.8 mt -58.33 -45.38 88.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 56.9 t80 -68.64 -34.46 75.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 110.98 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.566 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 4.6 mtp180 -69.57 -51.48 34.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.3 mtp180 -48.67 -28.57 3.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.439 ' HB3' ' NH1' ' A' ' 64' ' ' ARG . 8.1 mtm105 -62.03 -25.32 67.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 111.004 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.529 0.204 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -176.79 146.37 0.55 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.143 . . . . 0.0 109.344 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -166.86 -43.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 2.0 t 168.28 -53.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.981 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.06 -34.28 77.24 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -73.05 -39.03 66.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 110.315 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.472 ' CD2' ' CD1' ' A' ' 57' ' ' ILE . 0.3 OUTLIER -61.22 -39.93 92.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.419 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -63.89 -41.34 97.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -68.52 -44.67 74.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 mmm -68.7 -45.3 71.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.589 1.18 . . . . 0.0 111.021 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.438 HG21 ' CG2' ' A' ' 57' ' ' ILE . 12.4 t -62.18 -36.48 74.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.383 1.052 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -12.61 17.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.978 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -98.6 -4.77 33.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 98.1 mt -75.51 151.59 37.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.354 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.46 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -86.13 167.97 14.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 1.182 . . . . 0.0 110.346 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.8 t -53.24 -47.3 56.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.07 -42.33 94.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.572 1.17 . . . . 0.0 110.025 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 7.0 mt-10 -60.93 -43.31 98.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.46 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.4 mm? -56.69 -41.1 76.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -58.32 -45.0 88.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.469 ' CG1' HD12 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -59.22 -39.94 79.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 24.8 mt -58.27 -46.75 85.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.437 ' CD1' HD13 ' A' ' 44' ' ' LEU . 0.4 OUTLIER -73.86 -36.86 64.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.447 1.092 . . . . 0.0 109.326 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -62.92 -27.21 69.9 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.524 1.14 . . . . 0.0 110.958 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -77.28 -38.9 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.795 . . . . 0.0 110.981 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -91.94 14.93 14.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 51.29 58.89 8.99 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.452 1.095 . . . . 0.0 111.054 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 74.4 mmt-85 -124.6 165.19 18.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 0.0 110.312 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -71.56 136.44 47.46 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.92 112.74 10.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 176.52 120.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.581 1.176 . . . . 0.0 109.669 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.92 -168.74 27.49 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.573 1.171 . . . . 0.0 110.954 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 10.5 mtp180 -72.16 169.09 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.311 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.62 -45.22 94.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . 0.459 ' CE1' ' HG3' ' A' ' 36' ' ' GLU . 0.3 OUTLIER -57.66 -44.52 85.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.608 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . 0.459 ' HG3' ' CE1' ' A' ' 35' ' ' HIS . 14.9 mt-10 -67.63 -41.54 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.326 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 19.9 mt -68.15 -39.91 82.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.34 -40.0 80.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 7.9 m -59.35 -40.73 87.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.461 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.46 94.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.148 . . . . 0.0 109.352 179.929 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.46 ' CB ' HD12 ' A' ' 19' ' ' LEU . . . -70.36 -39.45 74.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.436 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -67.35 -46.31 73.76 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.455 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.6 t-160 -65.14 -28.12 69.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.625 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.437 HD13 ' CD1' ' A' ' 23' ' ' LEU . 5.8 mt -57.22 -43.72 83.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.419 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -61.71 -50.36 72.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -65.3 -30.87 71.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.55 1.74 40.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 70.19 110.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.403 1.064 . . . . 0.0 110.962 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 3.9 t -119.42 138.63 52.98 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.73 168.86 0.3 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.056 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -19.0 18.44 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.433 1.754 . . . . 0.0 111.044 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.6 -38.84 92.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.6 t -75.58 -38.42 38.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -59.83 -36.53 77.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 8.2 mmt -73.03 -35.74 66.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.84 -29.47 70.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.472 ' CD1' ' CD2' ' A' ' 7' ' ' LEU . 97.9 mt -63.8 -41.0 91.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.224 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -70.14 -37.02 75.16 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -67.93 -50.0 58.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.383 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.469 HD12 ' CG1' ' A' ' 21' ' ' VAL . 10.1 mt -59.65 -47.17 86.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 49.3 t80 -65.81 -30.61 71.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.4 1.062 . . . . 0.0 110.97 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.605 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.9 OUTLIER -76.31 -51.38 12.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 91.7 mtt180 -54.09 -24.14 16.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 110.26 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.43 ' NH1' ' HB3' ' A' ' 64' ' ' ARG . 0.9 OUTLIER -66.2 -23.61 66.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.325 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.605 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.6 ttp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.532 0.206 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -110.51 -164.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 1.08 . . . . 0.0 109.26 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 4' ' ' SER . 25.8 t0 -110.16 -26.1 9.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 1.0 OUTLIER 86.21 -46.14 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.95 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -79.08 -20.41 48.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.1 -39.67 65.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.564 1.165 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.6 mt -61.23 -38.87 88.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.19 -44.07 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -43.77 90.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.26 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -71.35 -38.91 71.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.563 1.164 . . . . 0.0 110.97 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.7 t -70.92 -36.82 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.431 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 7.3 mtt -58.62 -21.3 53.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 25.7 t -90.68 -41.97 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 13' ' ' SER . 36.8 mt -40.09 158.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -105.74 177.21 4.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.9 t -57.48 -47.76 84.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.5 -40.88 79.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 109.989 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -68.87 -43.97 74.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.314 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.505 ' CB ' ' HB3' ' A' ' 37' ' ' LEU . 2.2 mt -68.28 -36.14 78.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.419 ' NE2' ' HA ' ' A' ' 31' ' ' HIS . 9.0 mt-30 -57.82 -39.89 78.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 110.27 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -68.46 -39.53 80.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 11.8 mt -58.45 -44.2 89.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 -179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.7 mt -74.37 -44.45 52.19 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.569 1.168 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -60.42 -42.37 98.93 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 110.981 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 27.5 t80 -74.04 -14.34 60.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 0.748 . . . . 0.0 110.988 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -102.58 -10.96 18.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 96.41 -31.67 7.22 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.445 1.09 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -46.66 153.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 110.311 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 57.2 t30 -79.1 128.89 33.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.44 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -105.96 -141.74 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.252 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.44 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 99.3 m-70 66.18 87.84 0.11 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.138 . . . . 0.0 109.666 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.41 172.37 45.34 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.469 1.106 . . . . 0.0 110.939 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . 0.44 ' O ' HD21 ' A' ' 37' ' ' LEU . 15.4 mmt180 -70.38 156.18 39.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 0.79 . . . . 0.0 110.256 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.6 ttpt -48.04 -43.9 30.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -59.28 -35.85 74.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.561 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.05 -49.67 42.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.529 ' N ' ' CD2' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -63.08 -41.04 99.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.34 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.468 ' CD2' HD11 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -58.69 -51.56 69.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 91.7 m -61.94 -37.28 84.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 110.42 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.0 mtmm -70.38 -42.48 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.301 179.93 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.02 -45.7 84.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.2 mt -61.57 -45.47 93.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -62.53 -29.49 70.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.569 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.1 mt -66.56 -40.11 88.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.84 -50.53 73.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.91 -27.03 64.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -88.0 11.05 16.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 67.49 114.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -121.49 132.25 54.61 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.04 163.51 0.68 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 -12.03 21.42 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.484 1.781 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.67 -42.71 70.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 32.5 t -70.3 -36.53 67.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 109.251 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 79.2 mt-30 -59.91 -37.39 79.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.171 . . . . 0.0 110.355 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.5 mmt -69.19 -36.75 77.65 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.984 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.415 ' HG3' ' CD1' ' A' ' 60' ' ' LEU . 5.1 tptt -62.55 -29.17 70.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 68.4 mt -68.73 -37.59 77.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.93 -43.12 72.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.57 1.169 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -63.84 -49.9 70.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 110.253 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.415 ' CD1' ' HG3' ' A' ' 56' ' ' LYS . 13.4 mt -56.89 -45.6 82.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 41.2 t80 -70.02 -40.01 75.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -65.45 -37.12 85.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 78.9 mtt180 -74.86 -37.07 62.3 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.388 1.055 . . . . 0.0 110.335 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -107.94 47.02 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.971 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.508 0.194 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.42 ' C ' ' N ' ' A' ' 4' ' ' SER . . . -154.72 173.59 16.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.088 . . . . 0.0 109.358 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -42.03 -30.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.42 ' N ' ' C ' ' A' ' 2' ' ' ALA . 4.9 t 72.1 29.38 2.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.994 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -115.81 -43.91 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -68.42 -40.23 81.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.25 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 36.6 mt -60.82 -38.81 86.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -50.76 65.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.252 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.63 -43.39 93.84 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.541 1.151 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 57.8 mtp -68.07 -45.47 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.418 ' CG2' HG23 ' A' ' 57' ' ' ILE . 2.7 t -61.92 -36.31 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.9 mtt -59.75 -20.98 59.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.945 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.62 1.02 53.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.965 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.429 HD23 ' CB ' ' A' ' 60' ' ' LEU . 84.6 mt -86.86 147.35 25.84 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.549 1.156 . . . . 0.0 109.341 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.482 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 22.1 ptt180 -100.26 177.64 5.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.454 HG13 ' CD1' ' A' ' 37' ' ' LEU . 44.0 t -52.08 -47.22 43.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.92 -43.04 81.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -72.16 -39.68 68.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.482 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 3.9 mm? -59.56 -45.31 92.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.409 ' CG ' ' O ' ' A' ' 16' ' ' VAL . 1.4 mm100 -58.97 -32.98 70.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.464 ' CG1' HD12 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -67.15 -47.4 81.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.275 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.469 ' HG ' ' CG1' ' A' ' 53' ' ' VAL . 0.6 OUTLIER -58.27 -45.22 88.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 27' ' ' GLY . 6.0 mt -70.8 -51.87 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.31 -46.39 86.67 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.402 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 19.7 t80 -73.66 -10.95 60.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 0.764 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.02 -11.38 16.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.43 -34.11 5.05 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.482 1.114 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -46.62 154.43 0.31 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.494 0.761 . . . . 0.0 110.31 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 29.5 t30 -78.21 145.16 35.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.287 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -128.57 110.66 12.45 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.453 1.096 . . . . 0.0 109.253 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -170.71 96.56 0.23 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.603 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 167.08 -171.22 41.8 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.89 173.83 12.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 0.74 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.411 ' CD ' HD21 ' A' ' 38' ' ' LEU . 2.9 ttmt -61.31 -43.31 99.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.142 . . . . 0.0 109.311 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 7.0 t60 -58.9 -44.86 91.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -67.07 -42.72 84.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.343 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.454 ' CD1' HG13 ' A' ' 16' ' ' VAL . 24.2 mt -68.13 -37.9 81.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.411 HD21 ' CD ' ' A' ' 34' ' ' LYS . 1.2 mm? -58.26 -48.25 81.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.221 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 89.7 m -62.39 -36.02 81.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.417 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.9 mtmt -62.52 -43.08 99.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.435 ' HB3' ' CD1' ' A' ' 19' ' ' LEU . . . -69.83 -44.09 70.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.407 ' N ' HD23 ' A' ' 42' ' ' LEU . 1.3 mt -62.34 -47.22 85.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -62.58 -30.49 71.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.581 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.2 mt -65.18 -44.06 89.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.277 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.2 mt -56.86 -34.41 67.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.48 -27.8 31.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -81.16 -12.05 59.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 79.06 124.38 0.4 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 67.2 m -130.65 159.63 36.66 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -58.7 164.09 4.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 109.968 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -12.65 21.57 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.464 1.771 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.03 -38.48 72.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.469 ' CG1' ' HG ' ' A' ' 22' ' ' LEU . 2.9 t -72.51 -37.12 56.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.327 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.444 ' HA ' ' CD1' ' A' ' 57' ' ' ILE . 20.4 mt-30 -59.51 -43.18 93.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.5 mmt -69.06 -34.67 75.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.435 ' CD ' ' HG ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.95 -27.8 69.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.338 179.93 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.444 ' CD1' ' HA ' ' A' ' 54' ' ' GLN . 40.5 mt -63.43 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.9 mtpt -69.98 -40.76 75.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -71.34 -45.6 62.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.464 HD12 ' CG1' ' A' ' 21' ' ' VAL . 18.2 mt -59.83 -49.32 78.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 77.7 t80 -65.68 -39.92 91.81 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.447 ' NH1' ' HB3' ' A' ' 62' ' ' ARG . 3.1 mtp-105 -62.07 -56.44 18.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 19.8 mtp180 -44.6 -47.46 10.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.068 . . . . 0.0 110.344 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.417 ' HE ' ' NE ' ' A' ' 15' ' ' ARG . 6.1 mtt-85 -93.94 32.36 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 110.287 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.528 0.204 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -48.11 119.95 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -143.01 -47.21 0.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.8 t 172.81 -56.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -73.19 -24.34 60.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.559 1.162 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -73.04 -45.81 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.232 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mt -60.53 -35.08 75.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.318 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.62 -49.93 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 109.253 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -59.24 -44.45 92.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -67.22 -46.37 74.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 0.0 110.979 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.452 ' CG2' HG22 ' A' ' 57' ' ' ILE . 2.3 t -57.72 -36.18 53.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.8 mmm -66.72 -7.78 23.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.7 t -100.96 -29.05 12.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.009 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.497 HD22 ' N ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -54.51 154.33 4.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.45 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 9.7 mtp180 -81.34 166.67 20.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 110.359 179.893 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.468 HG13 ' CD1' ' A' ' 37' ' ' LEU . 13.0 t -55.01 -45.31 76.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.01 -35.69 71.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -42.43 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.45 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.1 mm? -56.6 -41.58 77.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 56.0 mt-30 -58.39 -38.96 78.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.477 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -64.62 -39.63 86.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.469 HD22 ' CD1' ' A' ' 60' ' ' LEU . 8.3 mt -58.54 -46.43 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' GLY . 0.5 OUTLIER -75.31 -49.09 20.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.85 -46.31 83.73 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.477 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 10.2 t80 -67.45 -12.31 59.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 111.003 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.77 -13.23 14.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 101.49 -34.36 5.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.45 1.093 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 35.0 mmt180 -44.05 159.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.258 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -82.12 146.27 29.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.88 114.82 15.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -174.1 118.7 0.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.654 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 142.49 -167.97 25.99 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.457 1.098 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.58 -178.53 4.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 0.793 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 6.0 tttp -69.04 -45.11 71.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -57.38 -44.56 84.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.613 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -69.16 -40.19 78.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.468 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.6 mt -68.37 -38.88 81.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.32 -41.36 84.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.249 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.9 m -58.9 -40.66 85.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -65.01 -43.04 93.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.83 -41.68 74.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.429 ' N ' HD23 ' A' ' 42' ' ' LEU . 0.8 OUTLIER -65.82 -44.61 85.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.923 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.467 ' O ' ' N ' ' A' ' 47' ' ' ALA . 23.8 t-160 -65.14 -28.24 69.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 5.4 mt -59.45 -44.31 92.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.286 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mp -65.09 -52.52 55.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -62.46 -27.8 69.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.467 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.25 5.43 23.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.434 1.083 . . . . 0.0 109.264 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 78.96 67.64 1.58 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.403 ' O ' ' SG ' ' A' ' 49' ' ' CYS . 15.5 p -72.65 124.81 26.03 Favored 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.53 166.09 0.31 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.982 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -13.38 21.42 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.502 1.79 . . . . 0.0 110.986 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.19 -43.01 68.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 4.6 t -75.71 -31.24 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 10.3 mt-30 -59.89 -41.88 92.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 110.266 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 19.1 mmt -71.75 -33.45 68.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.6 tppt? -61.85 -27.65 68.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.452 HG22 ' CG2' ' A' ' 11' ' ' VAL . 59.3 mt -63.07 -42.96 98.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.24 -39.2 75.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -68.88 -50.07 52.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.472 ' CD1' HG11 ' A' ' 21' ' ' VAL . 11.7 mt -60.91 -43.61 98.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 65.8 t80 -70.14 -45.1 67.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 65' ' ' PHE . 66.6 mtt180 -54.65 -61.21 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.31 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 34.2 mtp85 -39.25 -36.45 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 110.311 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 2.6 mtt-85 -102.97 49.96 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.379 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 62' ' ' ARG . 4.5 p90 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.546 1.154 . . . . 0.0 111.024 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.348 0 CA-C-O 120.556 0.217 . . . . 0.0 110.987 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.94 139.18 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.31 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -167.13 -43.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.6 t 172.55 -43.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.061 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.94 -38.31 85.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -71.58 -40.91 69.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 64.4 mt -60.63 -40.85 93.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -65.97 -40.79 91.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -66.54 -42.85 86.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.261 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 67.1 mtp -70.81 -40.97 72.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 111.05 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 3.0 t -67.86 -36.54 76.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.439 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -66.49 -8.29 25.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.966 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.74 -2.57 23.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 73.1 mt -73.97 154.58 39.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.414 ' HG3' ' NH1' ' A' ' 64' ' ' ARG . 7.0 mtt180 -95.27 167.83 11.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.261 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 76.7 t -52.95 -36.13 23.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.68 -38.68 91.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.022 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.415 ' HG3' ' CD2' ' A' ' 60' ' ' LEU . 1.5 mp0 -71.08 -41.62 70.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.408 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 3.1 mm? -57.24 -45.05 84.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.3 mt-30 -60.08 -38.81 84.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.5 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -68.65 -43.38 83.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.32 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.483 ' HG ' ' CG1' ' A' ' 53' ' ' VAL . 0.3 OUTLIER -59.35 -46.45 88.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.907 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 27' ' ' GLY . 5.2 mt -72.53 -50.32 26.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.93 -46.0 91.37 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.517 1.136 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 33.4 t80 -70.46 -12.98 61.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 0.722 . . . . 0.0 110.959 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.28 -10.19 16.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.63 -37.14 3.52 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.3 mmt180 -42.86 155.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.735 . . . . 0.0 110.26 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.1 t-20 -80.52 145.66 31.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.7 -153.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 77.72 124.37 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.555 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 139.56 -164.19 26.03 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.463 1.102 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 165.75 24.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 0.786 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 5.4 tttp -67.63 -44.83 77.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -57.69 -43.95 85.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.636 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.3 mt-10 -64.79 -44.36 90.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.262 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 25.6 mt -67.96 -43.18 79.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.258 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.439 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 2.1 mm? -58.62 -41.51 86.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -59.93 -37.94 80.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.446 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.5 mtpt -72.24 -41.57 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.13 -41.74 98.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.2 mt -65.41 -42.78 92.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 5.1 m170 -64.92 -29.81 70.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.649 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.2 mt -62.32 -40.61 96.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.7 mt -64.92 -34.07 77.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.297 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -82.17 -26.93 32.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.95 -4.44 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 104.73 -74.02 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 5.2 t 62.97 139.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.03 164.75 5.7 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 110.008 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -17.9 19.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.498 1.789 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.16 -37.94 89.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.483 ' CG1' ' HG ' ' A' ' 22' ' ' LEU . 48.5 t -70.94 -39.99 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.412 ' HA ' ' CD1' ' A' ' 57' ' ' ILE . 40.1 mt-30 -59.68 -38.03 80.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -36.68 65.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.402 ' CE ' HD13 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -61.58 -27.44 68.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.412 ' CD1' ' HA ' ' A' ' 54' ' ' GLN . 56.0 mt -60.82 -42.96 94.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.353 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.5 mtpt -70.12 -43.35 71.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.82 -46.93 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 110.293 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.415 ' CD2' ' HG3' ' A' ' 18' ' ' GLU . 14.7 mt -63.52 -46.86 84.1 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 39.8 t80 -67.93 -29.01 67.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 -74.67 -21.21 59.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.249 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 87.4 mtt-85 -80.98 -26.91 36.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.414 ' NH1' ' HG3' ' A' ' 15' ' ' ARG . 4.3 mtp85 -74.03 -10.57 59.76 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 110.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.522 ' C ' ' CD1' ' A' ' 65' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 110.965 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.8 mtt . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.498 0.19 . . . . 0.0 110.949 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.83 108.33 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.269 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.48 ' O ' ' CB ' ' A' ' 4' ' ' SER . 37.9 t70 -113.09 13.8 19.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.142 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.48 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.8 t 83.69 -50.38 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 110.01 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -75.08 -20.34 59.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 1.132 . . . . 0.0 109.348 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -72.98 -44.81 60.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 110.298 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 mt -63.39 -38.57 91.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.34 -50.73 66.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -60.4 -41.9 94.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 110.236 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.433 ' O ' HD23 ' A' ' 14' ' ' LEU . 0.4 OUTLIER -68.55 -45.58 71.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 111.067 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.587 ' CG2' ' CD1' ' A' ' 57' ' ' ILE . 2.9 t -56.16 -35.7 43.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 34.4 mtt -64.88 -8.05 13.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 28.0 t -94.4 -29.01 15.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.494 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER -52.72 157.42 1.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.466 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.9 OUTLIER -103.39 168.95 8.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.316 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.469 HG12 ' CD1' ' A' ' 37' ' ' LEU . 75.4 t -52.72 -41.29 37.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.09 -42.67 99.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.145 . . . . 0.0 109.987 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' OE1' ' A' ' 18' ' ' GLU . 1.1 mm-40 -70.82 -41.83 71.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.248 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.466 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 3.3 mm? -56.64 -36.67 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.3 -41.52 84.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.484 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -68.18 -40.03 82.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 13.7 mt -58.9 -46.35 88.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' GLY . 2.2 mt -75.21 -49.03 20.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.359 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.14 -45.08 88.44 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.464 1.102 . . . . 0.0 110.987 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.484 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 13.7 t80 -70.91 -13.46 62.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.94 -9.28 16.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.144 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 90.46 -26.24 10.97 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? -48.38 155.51 0.5 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 0.0 110.301 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -82.87 127.69 33.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.243 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.34 -150.63 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.1 t-160 78.49 119.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.533 1.145 . . . . 0.0 109.58 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 140.69 -166.79 25.79 Favored Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 4.2 mtt180 -74.74 169.0 18.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.758 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 5.9 ttmt -68.87 -45.67 70.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.231 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 49.4 t60 -58.44 -44.65 89.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.6 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -67.04 -41.05 87.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.469 ' CD1' HG12 ' A' ' 16' ' ' VAL . 14.0 mt -68.36 -40.85 81.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.427 ' CD1' HG12 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -58.73 -39.37 80.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 109.337 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 98.1 m -59.89 -39.92 86.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.47 179.929 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 15.3 mtmt -67.15 -39.84 86.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.36 -39.72 77.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.403 1.064 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.2 mt -66.89 -46.92 73.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.4 ' O ' ' N ' ' A' ' 47' ' ' ALA . 11.2 m170 -60.22 -29.16 68.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.679 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.1 mt -62.64 -38.58 90.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.315 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -63.83 -25.68 68.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.6 -25.43 16.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -89.33 10.93 20.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 80.47 91.51 0.48 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.502 1.126 . . . . 0.0 111.02 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 16.5 p -99.6 124.94 45.29 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.84 165.75 4.24 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -19.59 17.78 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.579 1.831 . . . . 0.0 111.083 179.917 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.11 -39.01 79.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.334 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -75.37 -42.51 43.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -59.66 -34.05 72.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.237 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.1 tpp -73.13 -37.51 66.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.48 -27.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.587 ' CD1' ' CG2' ' A' ' 11' ' ' VAL . 89.5 mt -66.25 -40.13 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.34 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 35.2 mttt -70.38 -38.42 74.73 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -71.22 -50.36 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.373 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.6 mt -60.48 -42.79 97.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . 0.424 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 20.9 t80 -70.02 -42.24 73.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.64 -62.24 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 57.9 mtt180 -48.91 -36.91 18.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.79 38.77 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 110.321 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 17.1 p90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.039 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 ttt . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.504 0.192 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -170.45 116.57 0.5 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.495 ' O ' ' CB ' ' A' ' 4' ' ' SER . 22.1 t70 -121.58 18.15 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.0 t 84.76 -59.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 110.023 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.24 -34.29 45.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . 0.479 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 1.4 tt0 -69.46 -40.68 76.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -62.43 -37.44 85.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.48 -47.08 77.3 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.549 1.156 . . . . 0.0 109.391 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.53 -43.01 91.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.323 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.479 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 77.7 mtp -65.01 -45.95 83.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.989 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.438 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 2.6 t -61.36 -36.47 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.461 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.71 -12.39 23.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.075 . . . . 0.0 110.966 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 36.6 t -102.11 -1.53 31.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.963 -179.927 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.438 ' CD1' ' HA ' ' A' ' 11' ' ' VAL . 95.1 mt -82.47 150.21 27.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.463 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 7.0 ptm180 -91.49 171.16 9.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.278 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 5.7 t -52.57 -45.95 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 179.921 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.69 -40.08 86.69 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.562 1.164 . . . . 0.0 109.962 -179.923 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.415 ' OE2' ' CD2' ' A' ' 14' ' ' LEU . 22.9 mt-10 -64.98 -44.37 89.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.463 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 4.3 mm? -57.56 -39.82 77.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 36.6 mt-30 -58.01 -32.23 67.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.266 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.45 ' CG1' HD13 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -73.43 -41.31 56.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.469 HD22 ' CD1' ' A' ' 60' ' ' LEU . 30.6 mt -58.83 -47.61 84.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.492 HD21 ' CG ' ' A' ' 40' ' ' LYS . 14.3 mt -76.04 -45.28 35.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.11 -45.59 87.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.499 1.124 . . . . 0.0 110.964 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -73.05 -12.3 60.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 0.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.11 -9.84 17.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 91.15 -31.99 5.4 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.7 mmp_? -43.46 158.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 0.778 . . . . 0.0 110.29 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.6 t-20 -79.53 146.01 32.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -133.3 116.08 15.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.4 m-70 -175.44 103.19 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.627 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 159.94 -170.69 36.13 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.411 1.069 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.76 174.43 10.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 0.762 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 15.3 ttpt -62.76 -45.94 90.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.275 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -58.24 -44.37 88.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -43.76 91.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.148 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.32 -42.74 78.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.224 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.461 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 2.2 mm? -60.39 -43.43 96.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 24.0 m -57.58 -43.45 84.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.432 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . 0.492 ' CG ' HD21 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -72.42 -43.77 63.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.414 ' CB ' HD11 ' A' ' 19' ' ' LEU . . . -56.7 -36.32 69.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.33 -45.15 63.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.449 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.5 m-70 -66.96 -27.85 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.58 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.473 HD12 ' CD2' ' A' ' 23' ' ' LEU . 1.8 mt -56.01 -32.54 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -68.8 -29.98 68.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.54 -24.1 19.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.361 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.09 2.37 27.57 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 85.91 106.81 0.73 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -138.87 109.76 6.74 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -48.79 171.15 0.11 Allowed Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.16 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.89 -3.79 14.43 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.569 1.826 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.44 -45.89 74.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.237 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 18.2 t -68.08 -33.71 62.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.386 1.054 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 40.9 mt-30 -59.84 -41.25 91.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.597 1.186 . . . . 0.0 110.273 -179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.4 mmt -61.09 -42.94 99.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.83 -35.83 79.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.405 HG21 ' CG2' ' A' ' 11' ' ' VAL . 96.3 mt -60.49 -35.82 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.474 ' CG ' ' HE1' ' A' ' 10' ' ' MET . 27.9 mttt -69.61 -44.29 71.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -62.54 -49.94 73.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.433 1.083 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.469 ' CD1' HD22 ' A' ' 22' ' ' LEU . 6.0 mt -57.81 -46.78 84.18 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -64.73 -45.02 88.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.047 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.445 ' NH1' ' HB3' ' A' ' 62' ' ' ARG . 4.1 mtp-105 -62.9 -56.59 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.396 1.06 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 46.4 mtt85 -42.45 -28.62 0.22 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 65' ' ' PHE . 0.2 OUTLIER -84.52 -49.05 8.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.407 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.616 1.197 . . . . 0.0 111.041 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 56.9 mtt . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.462 0.173 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -174.75 148.09 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -160.9 -44.68 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 2.2 t 167.45 -54.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.015 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -69.74 -26.73 64.46 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.25 -43.47 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.4 mt -60.02 -39.65 86.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.365 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.35 -51.38 69.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.912 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.28 -36.8 85.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.446 ' O ' HD23 ' A' ' 14' ' ' LEU . 3.2 mtm -69.52 -45.89 67.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.467 ' CG2' HG22 ' A' ' 57' ' ' ILE . 16.1 t -56.16 -35.69 43.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.406 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 0.1 OUTLIER -61.54 -10.89 8.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.5 t -94.6 -12.92 26.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.54 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -64.76 153.99 38.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.26 169.2 10.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 84.1 t -53.74 -47.18 62.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.367 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.82 -42.97 85.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.459 ' CA ' ' OE1' ' A' ' 18' ' ' GLU . 1.0 OUTLIER -67.71 -38.89 84.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.461 ' CD2' ' O ' ' A' ' 15' ' ' ARG . 1.8 mm? -56.55 -45.88 80.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' GLY . 19.8 mt-30 -61.99 -31.86 72.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.467 HG12 ' CD1' ' A' ' 60' ' ' LEU . 0.5 OUTLIER -66.27 -46.32 87.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.3 mp -57.28 -47.43 81.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -72.2 -33.7 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -67.9 -37.21 87.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.531 1.144 . . . . 0.0 110.943 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -67.61 -39.14 84.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 0.748 . . . . 0.0 110.991 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -86.19 -8.54 57.73 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.53 -27.87 7.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.9 mmt-85 -40.08 151.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 0.758 . . . . 0.0 110.257 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 56.2 t30 -75.95 137.24 40.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -111.99 -153.27 0.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.469 ' CB ' ' O ' ' A' ' 30' ' ' LYS . 4.9 t-160 85.17 147.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.634 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 113.05 -177.83 18.38 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.587 1.179 . . . . 0.0 110.944 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . 0.464 ' CG ' ' HG3' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -64.26 169.92 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 0.759 . . . . 0.0 110.269 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.401 ' HG3' ' CD2' ' A' ' 38' ' ' LEU . 1.9 tptm -69.2 -39.19 78.77 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . 0.424 ' HB3' ' CD ' ' A' ' 33' ' ' ARG . 15.5 t60 -57.46 -44.92 85.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.557 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . 0.464 ' HG3' ' CG ' ' A' ' 33' ' ' ARG . 2.4 mm-40 -68.77 -41.39 78.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 40.8 mt -68.47 -37.67 80.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.406 ' CD1' ' HA ' ' A' ' 12' ' ' MET . 0.8 OUTLIER -58.25 -45.14 88.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' THR . . . . . 0.478 ' CG2' ' CE1' ' A' ' 43' ' ' HIS . 27.6 m -62.97 -35.81 81.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 110.431 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.06 -43.52 98.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.17 -47.47 61.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . 0.416 ' N ' HD23 ' A' ' 42' ' ' LEU . 1.4 mt -61.71 -44.35 97.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.478 ' CE1' ' CG2' ' A' ' 39' ' ' THR . 24.5 m170 -63.72 -29.53 70.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.567 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 3.6 mt -61.28 -40.33 93.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -66.75 -26.51 67.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.581 1.175 . . . . 0.0 109.31 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 21.5 mtmt -89.03 -28.5 20.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -84.19 4.75 29.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 69.23 1.38 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.54 1.15 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 22.6 p -69.21 139.96 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -66.4 164.87 27.43 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.965 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -25.25 12.04 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.34 -37.84 77.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.8 t -75.22 -35.03 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -59.92 -44.89 94.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.264 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.1 mmt -69.82 -32.48 70.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.984 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.4 tppt? -61.57 -27.32 68.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.467 HG22 ' CG2' ' A' ' 11' ' ' VAL . 62.3 mt -59.9 -43.54 92.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -69.18 -43.06 74.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.87 -50.19 71.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.467 ' CD1' HG12 ' A' ' 21' ' ' VAL . 14.2 mt -63.71 -44.72 92.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . 0.428 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 29.7 t80 -69.31 -28.72 66.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 110.986 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 58' ' ' LYS . 2.4 mtp180 -73.19 -42.43 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.237 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -79.86 4.08 17.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.05 -10.43 30.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.341 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.522 0.201 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -133.86 121.95 22.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 4' ' ' SER . 61.7 t0 -134.14 16.49 3.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 3.1 t 84.59 -49.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -72.86 -34.6 66.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.49 -42.24 95.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.225 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.6 mt -61.91 -42.24 98.85 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.2 -45.98 71.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -58.2 -44.07 87.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.581 ' SD ' ' CD2' ' A' ' 61' ' ' TYR . 64.1 mtm -71.38 -45.55 62.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 111.017 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.429 ' CG2' HG22 ' A' ' 57' ' ' ILE . 2.6 t -62.74 -39.45 84.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.377 1.048 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.29 -28.28 64.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 38.1 t -84.88 -37.86 20.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.072 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 81.7 mt -44.34 156.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -98.92 176.41 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.463 ' CG2' ' HA ' ' A' ' 34' ' ' LYS . 54.1 t -59.05 -47.5 89.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.72 -42.06 83.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.943 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.428 ' OE1' ' CA ' ' A' ' 18' ' ' GLU . 1.2 mm-40 -68.51 -40.82 80.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.516 ' CB ' ' HB3' ' A' ' 37' ' ' LEU . 5.0 mt -66.53 -36.29 82.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.426 ' NE2' ' HA ' ' A' ' 31' ' ' HIS . 17.3 mt-30 -57.94 -42.07 84.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.278 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -61.26 -38.86 80.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.243 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.464 HD22 ' CD1' ' A' ' 60' ' ' LEU . 33.5 mt -57.86 -46.45 84.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.327 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.503 ' CD1' ' CD1' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -74.08 -46.59 41.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.63 -46.15 89.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.547 1.154 . . . . 0.0 110.961 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 20.6 t80 -71.65 -10.01 59.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.752 . . . . 0.0 110.954 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.57 -11.58 15.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 92.86 -23.89 26.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.42 1.075 . . . . 0.0 111.0 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.75 161.24 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -84.13 123.68 30.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.422 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.9 OUTLIER -105.46 -145.4 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.426 ' HA ' ' NE2' ' A' ' 20' ' ' GLN . 0.9 OUTLIER 63.67 84.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.594 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -166.56 179.1 40.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . 0.436 ' O ' HD21 ' A' ' 37' ' ' LEU . 29.5 mtt180 -72.71 155.88 39.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.463 ' HA ' ' CG2' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -47.97 -42.39 27.54 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.4 t60 -64.87 -34.46 78.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 109.537 -179.913 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -71.21 -49.65 41.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.516 ' HB3' ' CB ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -57.93 -43.42 86.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.99 -49.19 77.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 44.4 m -59.48 -35.76 74.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.452 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -43.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -46.38 71.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -58.48 -42.88 88.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.7 t-80 -69.78 -28.84 66.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.503 ' CD1' ' CD1' ' A' ' 23' ' ' LEU . 4.7 mt -63.7 -41.33 98.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 3.3 mt -65.46 -46.04 81.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.8 mtmp? -70.94 -26.29 63.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.63 -7.57 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 101.81 -76.68 0.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.407 1.067 . . . . 0.0 110.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 8.9 t 62.47 145.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -62.49 163.06 16.13 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -14.13 21.09 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 110.946 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.67 -39.83 91.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.31 -40.1 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -60.5 -35.26 75.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 14.6 mmm -73.21 -37.15 66.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.08 -28.0 69.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.378 179.923 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.429 HG22 ' CG2' ' A' ' 11' ' ' VAL . 82.8 mt -63.01 -36.58 76.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -38.31 75.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.26 -49.79 52.9 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.482 1.114 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.464 ' CD1' HD22 ' A' ' 22' ' ' LEU . 7.1 mt -60.98 -48.96 79.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . 0.581 ' CD2' ' SD ' ' A' ' 10' ' ' MET . 25.3 t80 -61.64 -44.75 96.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.961 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 1.0 OUTLIER -56.25 -56.81 16.47 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 110.287 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.552 ' O ' ' CE2' ' A' ' 65' ' ' PHE . 3.8 mtt-85 -39.83 -36.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.563 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -77.85 -43.62 29.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.32 179.949 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.563 ' CD1' ' O ' ' A' ' 64' ' ' ARG . 10.2 p90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.495 0.188 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -175.44 -175.41 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -114.82 -78.26 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.434 ' O ' ' NZ ' ' A' ' 8' ' ' LYS . 10.7 t -171.61 33.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 0.0 110.02 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -126.76 -44.71 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . 0.486 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -60.36 -39.8 88.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -59.35 -34.23 72.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.434 ' NZ ' ' O ' ' A' ' 4' ' ' SER . 0.0 OUTLIER -67.5 -51.16 54.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.63 -41.08 94.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.251 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.516 ' HE3' ' CG ' ' A' ' 61' ' ' TYR . 50.9 mtp -67.22 -46.6 73.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.1 t -56.14 -35.22 41.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.275 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.472 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -63.8 -9.41 14.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 0.0 110.942 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 0.5 OUTLIER -98.43 -48.04 5.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.506 ' CD1' ' CB ' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -39.27 156.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.3 mmt180 -96.04 169.29 10.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 30.4 t -52.77 -46.58 51.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.94 -42.81 80.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.956 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -69.96 -43.18 72.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 110.325 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.474 HD12 ' CD2' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -64.63 -35.47 81.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -58.09 -37.06 73.77 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.264 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.485 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -67.87 -39.15 81.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 24.6 mt -58.39 -47.15 84.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.497 HD21 ' CG ' ' A' ' 40' ' ' LYS . 10.1 mt -76.16 -48.22 21.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.417 1.073 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.93 -46.2 84.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.129 . . . . 0.0 111.025 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.485 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 18.0 t80 -71.21 -30.26 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.78 . . . . 0.0 111.074 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -88.69 5.52 42.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 86.05 -43.45 3.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.5 mmp_? -40.47 134.83 1.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.317 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -71.15 146.23 49.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.156 . . . . 0.0 109.317 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.19 112.55 17.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 109.238 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.8 p-80 -164.2 127.36 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.599 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 131.58 -164.5 23.52 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.037 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -82.28 164.99 20.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.359 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.9 ttpt -56.3 -36.98 69.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.36 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -57.84 -43.73 86.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -45.21 82.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.928 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 10.7 mt -66.45 -35.96 81.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.412 1.07 . . . . 0.0 109.371 179.918 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.474 ' CD2' HD12 ' A' ' 19' ' ' LEU . 1.3 mm? -64.06 -51.67 62.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 3.7 m -58.56 -42.01 86.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . 0.497 ' CG ' HD21 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -71.23 -43.64 66.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.397 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -55.61 -35.44 65.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.273 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.6 mt -76.27 -46.58 27.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.338 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.469 ' O ' ' N ' ' A' ' 47' ' ' ALA . 48.4 m170 -62.67 -28.38 69.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.587 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.464 HD12 ' CD2' ' A' ' 23' ' ' LEU . 0.9 OUTLIER -56.81 -40.13 75.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.429 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -66.08 -39.38 89.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -76.26 -25.23 54.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.75 11.13 13.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 73.49 114.61 0.07 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -134.92 117.66 16.07 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -45.49 169.08 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -7.44 19.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.549 1.815 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.15 -38.62 72.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.0 t -81.43 -41.4 18.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -59.66 -38.73 82.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.258 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.39 -38.42 65.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.453 ' HG3' ' CD1' ' A' ' 60' ' ' LEU . 0.9 OUTLIER -61.66 -27.56 68.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 62.6 mt -60.85 -42.22 91.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 mttm -70.24 -37.84 75.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -64.06 -50.28 69.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.506 ' CB ' ' CD1' ' A' ' 14' ' ' LEU . 4.8 mt -65.2 -38.72 91.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' TYR . . . . . 0.516 ' CG ' ' HE3' ' A' ' 10' ' ' MET . 44.3 t80 -67.42 -40.81 85.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 9.1 mtp180 -68.02 -54.39 18.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 73.1 mtt-85 -42.54 -37.33 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -96.38 43.55 1.08 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.515 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 23.3 p90 . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' GLU . . . . . 0.441 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.9 OUTLIER -63.5 -38.91 92.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mt -59.17 -42.31 90.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.18 -51.0 68.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.409 ' HA ' ' OE1' ' A' ' 9' ' ' GLN . 5.5 mm-40 -59.94 -41.23 91.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.267 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.46 ' CE ' ' HG2' ' A' ' 58' ' ' LYS . 85.7 mtp -65.56 -46.14 80.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.96 ' CG2' HD13 ' A' ' 57' ' ' ILE . 17.6 t -63.14 -36.77 77.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.639 ' HA ' HD11 ' A' ' 38' ' ' LEU . 3.0 mtt -63.74 -10.98 22.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.985 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 21.9 t -102.05 4.84 40.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.036 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.966 ' CD1' HD11 ' A' ' 22' ' ' LEU . 88.5 mt -89.18 148.44 23.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.592 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.7 ptm180 -90.49 171.25 9.55 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.331 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.677 HG13 ' CD1' ' A' ' 37' ' ' LEU . 82.7 t -52.95 -46.13 52.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -42.54 86.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.876 ' HG2' HD22 ' A' ' 60' ' ' LEU . 6.7 mt-10 -65.71 -44.83 84.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.847 HD13 HD12 ' A' ' 22' ' ' LEU . 4.3 mm? -56.56 -38.41 71.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 24' ' ' GLY . 5.0 mt-30 -58.45 -34.47 70.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.425 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -72.8 -42.92 61.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.966 HD11 ' CD1' ' A' ' 14' ' ' LEU . 29.2 mt -59.3 -46.78 87.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' GLY . 3.9 mt -75.52 -47.23 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLY . . . . . 0.401 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -56.16 -44.18 88.8 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.411 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 30.8 t80 -74.0 -14.79 61.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.999 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.7 -12.36 18.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.45 -32.96 5.78 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 0.0 111.025 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.43 ' HG3' HD11 ' A' ' 44' ' ' LEU . 2.7 mmp_? -44.99 155.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.771 . . . . 0.0 110.302 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -78.45 145.09 35.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -129.27 112.18 13.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.6 t-80 -173.47 105.98 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.588 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 153.7 -169.85 32.38 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -74.36 178.82 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.858 ' HG2' HD23 ' A' ' 38' ' ' LEU . 18.7 ttpt -66.28 -45.45 80.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 19.6 t60 -57.84 -44.06 86.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.634 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -64.71 -44.03 91.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.677 ' CD1' HG13 ' A' ' 16' ' ' VAL . 41.8 mt -68.02 -44.17 77.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.858 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.4 mm? -58.48 -45.92 87.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.5 m -59.18 -37.21 76.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.435 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -69.63 -42.09 74.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.419 1.074 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.03 -41.32 82.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.1 -46.78 87.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 3.7 m170 -59.32 -29.88 67.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.478 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.8 mt -67.01 -35.96 81.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mt -67.42 -46.33 73.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.33 -27.95 61.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.16 -4.85 57.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 81.62 108.85 0.37 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -127.03 127.03 44.11 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -42.6 163.75 0.13 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -5.48 16.84 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.504 1.791 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.99 -43.8 86.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 12.1 t -73.86 -34.68 40.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -59.88 -34.53 73.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 25.8 mmm -69.45 -40.25 77.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.418 ' O ' HD12 ' A' ' 60' ' ' LEU . 1.3 tppt? -61.9 -31.9 72.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.96 HD13 ' CG2' ' A' ' 11' ' ' VAL . 88.5 mt -67.11 -38.73 81.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.344 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.46 ' HG2' ' CE ' ' A' ' 10' ' ' MET . 45.5 mttt -69.95 -42.0 73.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -67.66 -44.43 77.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.876 HD22 ' HG2' ' A' ' 18' ' ' GLU . 10.9 mt -61.25 -48.65 80.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 71.5 t80 -67.67 -39.74 84.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.5 mtp180 -54.7 -58.7 6.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 70.4 mtp180 -53.34 -21.06 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 65' ' ' PHE . 3.2 mtp180 -104.57 18.43 22.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -72.83 -43.04 63.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.166 . . . . 0.0 110.257 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 41.5 mt -59.82 -39.79 86.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.48 ' HE3' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -60.29 -50.17 74.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -61.52 -40.9 96.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.3 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.408 ' CE ' ' HG3' ' A' ' 58' ' ' LYS . 1.1 mmm -69.6 -45.94 67.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.959 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.599 HG23 HG21 ' A' ' 57' ' ' ILE . 9.1 t -63.63 -39.18 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.254 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mmm -57.1 -36.57 70.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.974 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' SER . . . . . 0.438 ' O ' ' NH1' ' A' ' 64' ' ' ARG . 0.6 OUTLIER -66.05 -39.66 90.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 0.0 110.018 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.413 ' HB3' ' CB ' ' A' ' 18' ' ' GLU . 76.2 mt -45.43 148.87 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.22 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' HD12 ' A' ' 19' ' ' LEU . 3.8 mtp-105 -92.33 -176.95 4.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.334 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 88.8 t -59.68 -46.83 92.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.87 -41.32 82.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 -179.896 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.423 ' OE1' ' N ' ' A' ' 18' ' ' GLU . 1.8 mp0 -67.16 -46.32 74.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.461 HD12 ' O ' ' A' ' 15' ' ' ARG . 2.9 mt -62.79 -34.38 77.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -57.94 -51.13 70.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -67.02 -36.0 76.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.665 HD23 ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -57.86 -41.63 82.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.494 HD23 ' N ' ' A' ' 23' ' ' LEU . 3.1 mt -74.8 -38.21 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.38 -38.86 97.05 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.52 1.137 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.462 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.4 OUTLIER -69.43 -38.0 77.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 111.004 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.626 ' HB3' HD11 ' A' ' 44' ' ' LEU . . . -87.42 -3.73 59.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.76 -32.2 4.92 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.82 142.5 0.2 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 0.768 . . . . 0.0 110.282 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -73.8 133.88 43.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.463 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -109.73 -151.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.463 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.3 t-80 64.71 105.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.644 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 158.05 -158.3 29.02 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.26 152.35 39.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.49 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 0.1 OUTLIER -64.26 -40.51 96.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.254 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -59.72 -43.84 94.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.616 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -65.47 -47.2 76.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 16.2 mt -62.53 -36.0 81.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.49 ' CD2' ' HG2' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.82 -50.34 74.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 4.8 m -59.76 -36.14 76.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.353 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -65.57 -41.78 92.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.92 -41.4 78.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.616 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.2 mt -68.14 -43.87 77.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.077 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.1 m170 -63.63 -28.9 70.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.626 HD11 ' HB3' ' A' ' 26' ' ' ALA . 3.3 mt -63.48 -37.47 87.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.616 HD12 ' HA ' ' A' ' 42' ' ' LEU . 5.2 mt -64.89 -46.18 82.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -26.54 60.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.414 1.071 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.89 10.5 15.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.08 100.32 0.17 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.07 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.498 ' SG ' HD23 ' A' ' 45' ' ' LEU . 17.8 p -101.13 123.56 45.46 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 2.2 m -52.92 161.71 1.15 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.08 . . . . 0.0 110.048 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -25.86 11.46 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.495 1.787 . . . . 0.0 110.983 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.48 -40.95 93.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.102 . . . . 0.0 109.318 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.462 HG22 ' HD2' ' A' ' 25' ' ' TYR . 11.5 t -74.77 -29.07 22.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.772 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.7 mt-30 -59.99 -43.31 95.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.413 1.07 . . . . 0.0 110.32 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 7.0 mmm -67.3 -35.45 79.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -61.94 -27.86 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.09 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.772 HD12 ' HA ' ' A' ' 54' ' ' GLN . 52.4 mt -66.07 -39.61 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.408 ' HG3' ' CE ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -69.91 -41.88 74.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.27 -47.93 77.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.276 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.665 ' CD1' HD23 ' A' ' 22' ' ' LEU . 26.1 mt -64.9 -43.05 94.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' TYR . . . . . 0.411 ' N ' HD21 ' A' ' 14' ' ' LEU . 61.6 t80 -64.06 -38.53 91.39 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.423 1.077 . . . . 0.0 111.032 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 31.4 mtt180 -61.67 -45.39 94.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.387 1.055 . . . . 0.0 110.257 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -44.52 -49.56 9.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.438 ' NH1' ' O ' ' A' ' 13' ' ' SER . 11.2 mtp180 -44.95 -31.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 110.959 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -68.83 -46.83 67.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -59.55 -39.03 82.66 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.555 1.16 . . . . 0.0 109.287 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -51.0 71.71 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -64.64 -44.25 91.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.605 ' HE1' ' HA ' ' A' ' 58' ' ' LYS . 2.3 mmm -60.5 -46.07 91.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.461 HG23 HD13 ' A' ' 57' ' ' ILE . 3.3 t -67.67 -37.85 79.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.248 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.29 -12.02 47.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.97 -14.22 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.17 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.449 HD21 ' N ' ' A' ' 61' ' ' TYR . 49.1 mt -67.66 159.05 30.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.584 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -83.96 -176.17 6.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 110.264 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.866 HG22 ' HG3' ' A' ' 34' ' ' LYS . 94.4 t -66.86 -46.68 84.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.57 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.3 OUTLIER -62.54 -42.7 99.7 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.947 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -60.38 -38.81 85.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.584 HD12 ' O ' ' A' ' 15' ' ' ARG . 2.0 mt -67.37 -33.69 75.75 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -63.96 -31.7 72.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.57 HG23 ' O ' ' A' ' 17' ' ' SER . 10.7 t -66.4 -46.21 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.758 HD21 HG12 ' A' ' 57' ' ' ILE . 6.1 mp -58.89 -41.42 87.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.658 HD11 ' HB3' ' A' ' 40' ' ' LYS . 2.6 mt -74.63 -40.74 61.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.89 -46.05 92.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -72.21 -25.9 61.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 0.743 . . . . 0.0 111.004 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.402 ' CB ' HD11 ' A' ' 44' ' ' LEU . . . -88.46 -11.65 45.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 93.13 -31.84 6.05 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 23.6 mmt180 -44.12 139.52 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 110.305 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -74.65 122.11 22.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.352 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 -147.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 69.95 115.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.626 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 151.21 -157.23 27.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.553 1.158 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -77.26 157.4 30.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 0.759 . . . . 0.0 110.302 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.866 ' HG3' HG22 ' A' ' 16' ' ' VAL . 3.5 tttt -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.217 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 6.5 t60 -58.07 -43.94 87.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.581 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.05 -48.48 73.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 12.7 mt -62.68 -37.83 87.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.26 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.468 ' CD2' ' HG2' ' A' ' 34' ' ' LYS . 0.4 OUTLIER -59.76 -50.18 74.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.42 1.075 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 41.1 m -68.04 -36.54 80.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.416 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.658 ' HB3' HD11 ' A' ' 23' ' ' LEU . 0.9 OUTLIER -62.04 -40.97 97.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.56 -47.76 62.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 109.208 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.412 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -60.63 -46.43 90.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.305 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.3 t-80 -59.89 -29.06 68.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.595 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.781 HD22 ' SG ' ' A' ' 49' ' ' CYS . 2.1 mt -64.81 -40.69 95.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.4 HD12 ' HA ' ' A' ' 42' ' ' LEU . 1.3 mt -66.55 -46.68 75.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.08 -29.24 66.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -82.42 -0.11 44.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 114.01 0.64 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.465 1.103 . . . . 0.0 110.947 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.781 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.8 OUTLIER -134.1 118.99 18.35 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 179.916 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -41.05 160.7 0.13 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -4.43 15.39 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.466 1.772 . . . . 0.0 111.002 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.89 -41.69 74.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.448 HG12 ' HG ' ' A' ' 22' ' ' LEU . 3.2 t -72.84 -29.99 31.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.588 ' HA ' HD12 ' A' ' 57' ' ' ILE . 18.2 mt-30 -61.41 -38.73 88.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.403 1.064 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.6 mmt -69.03 -36.16 77.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.123 . . . . 0.0 110.976 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.6 tppt? -65.07 -28.05 69.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.758 HG12 HD21 ' A' ' 22' ' ' LEU . 91.4 mt -65.86 -36.02 76.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.605 ' HA ' ' HE1' ' A' ' 10' ' ' MET . 28.2 mttp -67.69 -44.97 76.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -44.1 90.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 110.276 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 17.6 mt -63.56 -47.72 80.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.233 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 61' ' ' TYR . . . . . 0.449 ' N ' HD21 ' A' ' 14' ' ' LEU . 43.4 t80 -66.73 -41.11 88.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 111.029 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.2 mtt180 -55.12 -55.56 29.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -41.06 -40.07 1.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.25 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.75 -30.18 20.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.46 1.1 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.445 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 111.057 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -73.0 -45.75 56.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.71 -38.79 92.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.461 ' HD3' HD13 ' A' ' 42' ' ' LEU . 0.5 OUTLIER -63.58 -48.35 77.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.098 . . . . 0.0 109.37 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -59.95 -44.58 94.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 110.286 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 76.5 mtp -70.08 -43.36 71.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.622 HG23 HG21 ' A' ' 57' ' ' ILE . 4.0 t -61.34 -36.82 75.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.64 -28.64 63.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 t -73.49 -20.62 60.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.462 HD12 ' HA ' ' A' ' 11' ' ' VAL . 92.7 mt -64.79 158.91 23.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.814 ' O ' HD12 ' A' ' 19' ' ' LEU . 16.2 mmt85 -88.28 -179.35 6.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.534 HG22 ' HG3' ' A' ' 34' ' ' LYS . 67.7 t -63.2 -45.47 98.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.531 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -61.48 -42.78 99.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -63.25 -46.96 84.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.911 ' O ' HD22 ' A' ' 23' ' ' LEU . 1.4 mt -58.43 -33.61 69.88 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.538 1.148 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 mm100 -63.28 -31.6 72.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.531 HG23 ' O ' ' A' ' 17' ' ' SER . 4.0 t -71.5 -36.21 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.231 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.52 HD21 ' CD1' ' A' ' 60' ' ' LEU . 4.1 mt -58.97 -44.67 91.57 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.911 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.12 -45.23 42.39 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.34 -46.07 87.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.12 . . . . 0.0 110.971 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.743 ' CD2' HG22 ' A' ' 53' ' ' VAL . 5.3 t80 -70.98 -15.04 62.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 0.73 . . . . 0.0 110.993 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -104.27 8.94 36.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 59.05 29.09 64.75 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.443 1.089 . . . . 0.0 110.988 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.5 mmt180 -100.6 161.53 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 0.793 . . . . 0.0 110.356 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.0 t30 -72.42 133.62 44.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 109.283 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.464 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -136.39 102.09 4.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.86 87.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.633 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.75 -159.17 21.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.26 160.72 24.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 110.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.534 ' HG3' HG22 ' A' ' 16' ' ' VAL . 5.5 ttmt -55.21 -42.54 73.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 4.0 t-80 -57.84 -44.15 86.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.605 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -66.58 -46.18 76.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.267 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.443 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.2 mt -63.96 -36.49 84.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.431 1.082 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' A' ' 38' ' ' LEU . 0.2 OUTLIER -58.81 -36.98 75.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -69.42 -37.81 77.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.444 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.5 mtmm -62.43 -36.53 82.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.53 ' HB1' ' CG1' ' A' ' 11' ' ' VAL . . . -65.79 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.566 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.1 OUTLIER -67.18 -47.77 69.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.492 ' O ' ' CB ' ' A' ' 47' ' ' ALA . 1.1 m170 -59.74 -28.76 67.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.618 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.552 HD22 ' SG ' ' A' ' 49' ' ' CYS . 3.9 mt -64.42 -43.43 94.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.142 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.42 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.2 mt -71.44 -48.31 50.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mtpt -62.66 -32.51 73.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 43' ' ' HIS . . . -84.94 7.68 20.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.0 95.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.552 ' SG ' HD22 ' A' ' 44' ' ' LEU . 1.8 t -99.83 141.09 33.11 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.46 160.34 0.46 Allowed Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -12.98 21.67 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.57 1.826 . . . . 0.0 111.013 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -68.64 -40.32 80.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.743 HG22 ' CD2' ' A' ' 25' ' ' TYR . 21.7 t -74.16 -30.12 26.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.857 ' HA ' HD12 ' A' ' 57' ' ' ILE . 22.0 mt-30 -60.0 -36.98 78.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 21.3 mmt -73.03 -35.53 66.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.961 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.99 -27.81 69.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.857 HD12 ' HA ' ' A' ' 54' ' ' GLN . 35.6 mt -64.2 -42.03 94.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mttp -69.98 -38.61 76.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.348 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -68.92 -49.95 53.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.277 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.52 ' CD1' HD21 ' A' ' 22' ' ' LEU . 12.3 mt -59.15 -43.76 92.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 44.3 t80 -70.01 -43.7 70.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -56.45 -53.82 53.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 51.0 mtt-85 -43.56 -51.57 6.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.606 1.191 . . . . 0.0 110.252 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.412 ' NH1' ' CZ ' ' A' ' 15' ' ' ARG . 0.6 OUTLIER -53.45 -33.02 52.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 111.002 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.224 -0.658 . . . . 0.0 109.224 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.64 -39.1 67.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -62.82 -38.83 92.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.499 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -62.27 -40.66 96.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -69.51 -41.97 75.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 71.6 mtp -70.98 -45.78 63.47 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.442 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 3.4 t -61.66 -36.59 74.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.718 ' HA ' HD11 ' A' ' 38' ' ' LEU . 3.8 mmm -65.48 -9.46 26.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 t -103.39 5.4 37.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 11' ' ' VAL . 79.5 mt -90.21 148.43 22.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.244 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.483 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.6 mmm180 -94.05 175.35 6.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.538 HG13 ' CD1' ' A' ' 37' ' ' LEU . 58.3 t -54.8 -40.23 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.13 -40.27 95.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.189 . . . . 0.0 110.007 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -71.58 -44.27 64.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.483 HD23 ' O ' ' A' ' 15' ' ' ARG . 3.7 mm? -57.23 -35.07 69.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.354 179.909 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -57.65 -48.09 80.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.439 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -70.19 -37.23 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.25 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.521 HD23 ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -58.37 -47.48 83.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.434 ' CD1' ' O ' ' A' ' 29' ' ' ASN . 6.3 mt -76.22 -46.76 26.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.17 -46.27 86.0 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.439 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 28.7 t80 -67.12 -17.79 65.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 0.77 . . . . 0.0 110.995 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -103.91 -5.25 22.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.34 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 90.2 -34.05 4.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.126 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -44.42 155.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.503 0.767 . . . . 0.0 110.234 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASN . . . . . 0.434 ' O ' ' CD1' ' A' ' 23' ' ' LEU . 28.1 t-20 -80.45 144.77 32.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.62 -152.94 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 72.59 116.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.657 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.47 -164.21 28.08 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -71.19 163.3 27.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.771 ' HG2' HD23 ' A' ' 38' ' ' LEU . 18.1 ttpt -67.89 -45.21 75.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 7.0 t-80 -58.21 -44.22 88.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -64.72 -43.9 91.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.386 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.538 ' CD1' HG13 ' A' ' 16' ' ' VAL . 13.6 mt -68.17 -43.26 78.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.771 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.1 mm? -58.64 -43.95 89.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.2 m -59.49 -38.41 80.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.6 mtmt -72.11 -38.12 69.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.405 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -68.64 -41.26 79.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.499 HD13 ' HG2' ' A' ' 8' ' ' LYS . 1.3 mt -66.2 -44.36 84.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.431 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.0 t-80 -62.78 -28.96 70.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.577 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.521 ' HA ' HD23 ' A' ' 44' ' ' LEU . 2.9 mt -64.15 -33.74 76.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.439 HD12 ' HA ' ' A' ' 42' ' ' LEU . 0.8 OUTLIER -66.67 -45.11 79.96 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.579 1.174 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -77.28 -26.22 52.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.93 8.69 19.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.55 122.24 0.23 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.433 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.1 OUTLIER -142.02 118.64 11.01 Favored 'General case' 0 C--N 1.326 -0.435 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -44.43 163.24 0.19 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -9.12 20.6 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.488 1.783 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.3 -40.8 86.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.377 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.4 t -70.41 -35.71 63.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.443 1.09 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.873 ' HA ' HD12 ' A' ' 57' ' ' ILE . 46.4 mt-30 -59.94 -37.5 79.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 110.238 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.5 mmt -66.96 -38.85 86.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.0 111.045 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.11 -29.14 69.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.873 HD12 ' HA ' ' A' ' 54' ' ' GLN . 59.2 mt -65.87 -36.78 78.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.78 -42.57 73.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.415 1.072 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -65.17 -49.64 69.03 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 110.357 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.521 ' CD1' HD23 ' A' ' 22' ' ' LEU . 13.0 mt -60.63 -49.51 77.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 86.2 t80 -58.07 -43.86 87.21 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.497 1.123 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 65' ' ' PHE . 14.1 mtp180 -62.54 -54.51 38.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -39.4 -35.82 0.31 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.311 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 65' ' ' PHE . 7.5 mtp180 -80.38 -43.55 20.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 111.046 -179.898 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -73.01 -40.49 65.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.469 ' HB3' HD21 ' A' ' 45' ' ' LEU . 2.4 mm? -59.98 -38.27 82.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.72 -36.75 73.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -66.46 -44.26 83.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 110.348 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.482 ' HE1' HG22 ' A' ' 57' ' ' ILE . 55.2 mtp -71.48 -43.76 66.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.941 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.483 HG22 HD11 ' A' ' 22' ' ' LEU . 2.8 t -63.58 -36.61 77.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -12.36 18.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.593 1.183 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -101.77 -38.61 7.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 110.019 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.418 HD21 ' N ' ' A' ' 61' ' ' TYR . 76.0 mt -43.26 153.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.699 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -86.71 -170.79 3.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.307 179.939 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.593 HG13 ' CD1' ' A' ' 37' ' ' LEU . 14.7 t -68.45 -47.47 77.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.694 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.7 OUTLIER -60.31 -42.85 96.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.089 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -63.36 -41.43 98.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.897 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.9 mt -66.67 -33.75 76.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.3 mt-30 -62.94 -31.87 73.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.083 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.694 HG23 ' O ' ' A' ' 17' ' ' SER . 4.0 t -70.58 -37.04 68.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.581 HD11 HG12 ' A' ' 57' ' ' ILE . 1.9 mt -58.88 -45.87 89.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.897 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.33 -43.99 47.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.348 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.37 -46.27 94.14 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 8.2 t80 -67.04 -15.11 63.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.5 -9.45 21.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 94.96 -26.17 20.18 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.566 1.166 . . . . 0.0 110.939 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 26.5 mmt85 -51.59 158.7 0.87 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.462 0.743 . . . . 0.0 110.226 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -84.16 137.03 33.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.58 102.98 9.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -165.97 92.98 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.612 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.19 -162.42 29.88 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.1 168.7 13.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 110.272 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.641 ' HG3' HD13 ' A' ' 38' ' ' LEU . 4.2 tppp? -55.88 -45.45 78.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.25 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 29.8 t60 -59.65 -44.06 93.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.612 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.7 mt-10 -65.75 -46.72 77.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.593 ' CD1' HG13 ' A' ' 16' ' ' VAL . 30.9 mt -62.18 -38.33 88.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.641 HD13 ' HG3' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -59.73 -44.86 93.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.9 m -59.56 -36.28 75.9 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 12.8 mttm -67.99 -42.99 79.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 1.185 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.563 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -69.06 -37.29 78.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.45 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.7 OUTLIER -70.61 -46.47 63.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.473 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.1 m170 -65.29 -27.94 68.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.572 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.519 ' HA ' HD23 ' A' ' 44' ' ' LEU . 4.5 mt -56.84 -44.4 82.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.231 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.563 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.3 mp -66.94 -48.63 67.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.4 ttpt -63.69 -26.71 68.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.23 0.38 36.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.13 75.95 0.5 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.701 ' SG ' HG21 ' A' ' 53' ' ' VAL . 0.8 OUTLIER -93.2 135.29 34.53 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.16 165.46 0.18 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.999 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 -6.51 18.18 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.412 1.743 . . . . 0.0 111.057 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.81 -42.78 73.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.701 HG21 ' SG ' ' A' ' 49' ' ' CYS . 15.6 t -67.99 -37.21 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.44 ' HA ' HD12 ' A' ' 57' ' ' ILE . 53.8 mt-30 -60.01 -34.46 73.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 18.7 mmm -70.97 -39.36 72.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.944 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.6 tppt? -61.95 -30.12 70.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.581 HG12 HD11 ' A' ' 22' ' ' LEU . 97.3 mt -65.01 -35.91 76.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.43 ' HA ' ' HE3' ' A' ' 10' ' ' MET . 1.7 mtpm? -67.84 -39.64 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.42 ' OE2' ' N ' ' A' ' 59' ' ' GLU . 2.4 mm-40 -69.37 -49.69 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.441 ' CD1' HD21 ' A' ' 22' ' ' LEU . 11.4 mt -57.65 -46.19 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' TYR . . . . . 0.418 ' N ' HD21 ' A' ' 14' ' ' LEU . 81.0 t80 -69.98 -35.07 74.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.999 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -30.34 69.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.5 mtt180 -69.05 -31.3 69.98 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.462 1.101 . . . . 0.0 110.361 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 3.8 mtp85 -65.34 -17.36 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 110.313 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 6' ' ' GLU . . . . . 0.42 ' HA ' ' OE1' ' A' ' 6' ' ' GLU . 6.0 tp10 -71.81 -39.88 69.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -59.64 -37.27 78.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.307 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.633 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -61.53 -48.59 80.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 109.222 -179.947 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -42.68 97.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.438 1.086 . . . . 0.0 110.226 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.493 ' HB3' ' HE2' ' A' ' 10' ' ' MET . 40.4 mtp -68.02 -46.45 71.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.407 1.067 . . . . 0.0 110.953 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.443 HG23 HG21 ' A' ' 57' ' ' ILE . 2.4 t -57.19 -36.34 51.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.244 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.17 -15.68 6.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.944 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 37.6 t -91.3 -43.25 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 0.0 109.975 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.788 HD12 ' HB3' ' A' ' 18' ' ' GLU . 0.2 OUTLIER -40.96 157.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.56 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.85 -172.55 2.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.223 -179.911 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.561 HG13 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -68.04 -46.76 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.93 -39.01 76.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.054 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.788 ' HB3' HD12 ' A' ' 14' ' ' LEU . 1.3 mp0 -71.89 -47.31 53.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.915 ' O ' HD22 ' A' ' 23' ' ' LEU . 5.4 mt -58.6 -38.75 78.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.254 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -59.99 -43.85 94.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.411 HG12 ' O ' ' A' ' 18' ' ' GLU . 0.4 OUTLIER -59.76 -39.04 78.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.614 HD21 ' CD1' ' A' ' 60' ' ' LEU . 32.8 mt -58.05 -46.2 85.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.915 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -74.52 -47.7 31.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.53 -46.06 88.78 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.46 1.1 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 18.0 t80 -69.75 -23.76 63.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 0.803 . . . . 0.0 110.963 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.417 ' HB3' HD11 ' A' ' 44' ' ' LEU . . . -95.85 -4.59 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.419 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 89.27 -21.26 29.23 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 110.993 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.626 ' CD ' HD21 ' A' ' 44' ' ' LEU . 7.0 mpt_? -50.87 153.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 0.726 . . . . 0.0 110.215 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -78.31 139.52 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.62 108.45 9.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -176.32 82.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.579 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -175.97 -162.98 27.88 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.479 1.112 . . . . 0.0 111.067 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -82.42 166.31 19.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.399 0.705 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.631 ' HG3' HD13 ' A' ' 38' ' ' LEU . 3.2 tppp? -53.43 -45.08 69.31 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 t60 -59.99 -44.08 94.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.643 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -66.44 -42.87 87.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.561 ' CD1' HG13 ' A' ' 16' ' ' VAL . 30.7 mt -66.04 -39.15 89.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.631 HD13 ' HG3' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.83 -43.79 90.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.3 m -62.39 -35.93 80.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.345 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.2 mttm -65.82 -42.98 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -44.46 76.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.232 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.518 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.3 mt -65.61 -46.32 79.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.5 t-80 -61.85 -28.54 69.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.626 HD21 ' CD ' ' A' ' 28' ' ' ARG . 3.8 mt -60.26 -41.27 92.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.633 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.1 mt -64.13 -49.31 72.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.274 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -23.28 63.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.78 10.76 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 74.88 92.1 0.17 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.2 p -107.2 126.25 52.17 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.53 171.54 0.78 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -13.01 21.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.549 1.815 . . . . 0.0 111.012 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.41 -38.46 74.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.589 1.181 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.69 -37.88 21.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.787 ' HA ' HD12 ' A' ' 57' ' ' ILE . 76.7 mt-30 -59.73 -46.16 89.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 1.074 . . . . 0.0 110.292 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.9 mmt -67.3 -33.59 75.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.4 tppt? -61.9 -27.73 69.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.787 HD12 ' HA ' ' A' ' 54' ' ' GLN . 44.9 mt -64.11 -40.74 90.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -64.22 -40.06 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -70.5 -48.39 55.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.614 ' CD1' HD21 ' A' ' 22' ' ' LEU . 14.2 mt -64.96 -41.09 95.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' TYR . . . . . 0.501 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 89.1 t80 -67.94 -32.29 72.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.564 ' HA ' ' CD2' ' A' ' 65' ' ' PHE . 1.3 mtp85 -76.45 -53.54 7.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -49.62 -25.49 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.2 -33.02 73.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.264 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 62' ' ' ARG . 33.8 m-85 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -71.47 -42.7 67.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.5 mt -59.91 -39.98 87.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.422 1.076 . . . . 0.0 109.308 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.554 ' HE2' HD22 ' A' ' 45' ' ' LEU . 0.1 OUTLIER -71.49 -39.64 70.74 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -44.55 92.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.0 mtm -71.46 -43.4 66.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.438 1.086 . . . . 0.0 110.98 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.454 HG22 HD21 ' A' ' 22' ' ' LEU . 2.5 t -65.36 -42.52 93.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.26 -29.42 58.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.81 -39.38 30.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 0.0 110.022 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.44 HD22 ' HB3' ' A' ' 60' ' ' LEU . 42.9 mt -40.35 154.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -87.53 176.65 7.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.327 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.829 ' HA ' HD12 ' A' ' 19' ' ' LEU . 5.4 t -57.95 -44.35 86.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.522 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -62.26 -42.88 99.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.53 ' HG3' HD22 ' A' ' 60' ' ' LEU . 1.3 mp0 -63.09 -34.95 78.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.829 HD12 ' HA ' ' A' ' 16' ' ' VAL . 3.8 mt -67.9 -33.63 75.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.24 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -65.06 -31.8 73.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.522 HG23 ' O ' ' A' ' 17' ' ' SER . 7.0 t -66.94 -39.48 83.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.454 HD21 HG22 ' A' ' 11' ' ' VAL . 2.2 mp -58.54 -46.58 86.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.251 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.61 HD22 ' O ' ' A' ' 19' ' ' LEU . 1.4 mm? -75.38 -42.91 52.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.92 -46.33 94.3 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.52 1.138 . . . . 0.0 111.053 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -76.68 -12.31 59.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 111.065 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.28 16.08 23.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 48.06 52.74 16.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 10.6 mmp_? -122.28 170.82 9.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 110.378 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 6.6 t-20 -85.56 126.67 34.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.429 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 1.2 pttt -124.96 101.21 6.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.15 94.28 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.617 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.74 -165.71 37.67 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 47.9 mtt85 -81.06 168.96 18.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 0.801 . . . . 0.0 110.28 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.842 ' HG3' HD23 ' A' ' 38' ' ' LEU . 3.1 tppt? -55.31 -40.95 71.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.2 t60 -57.86 -44.16 86.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.647 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -65.73 -45.83 81.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.265 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.464 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.7 mt -66.06 -37.79 86.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.842 HD23 ' HG3' ' A' ' 34' ' ' LYS . 1.1 mm? -58.73 -51.09 71.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 8.7 m -63.03 -36.11 82.47 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.466 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -64.87 -43.23 93.64 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.05 -42.72 72.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.5 HD22 ' CG ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -65.29 -47.11 77.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' ALA . 59.1 t-80 -60.03 -28.72 67.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.598 1.186 . . . . 0.0 109.556 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.591 HD22 ' SG ' ' A' ' 49' ' ' CYS . 3.0 mt -59.83 -44.1 94.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.554 HD22 ' HE2' ' A' ' 8' ' ' LYS . 5.7 mp -62.02 -51.71 66.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.09 -28.05 69.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.91 -10.34 59.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.67 -72.88 0.21 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.591 ' SG ' HD22 ' A' ' 44' ' ' LEU . 7.3 t 62.88 141.32 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.21 164.61 17.44 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.443 1.089 . . . . 0.0 110.04 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -16.54 20.11 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.521 1.801 . . . . 0.0 110.976 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.3 -37.87 86.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 94.8 t -70.68 -38.22 72.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.797 ' HA ' HD12 ' A' ' 57' ' ' ILE . 37.3 mt-30 -59.95 -41.81 92.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 4.0 mmt -69.57 -35.1 75.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 111.023 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.41 ' HA ' ' HG2' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -61.72 -28.09 69.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.797 HD12 ' HA ' ' A' ' 54' ' ' GLN . 46.9 mt -64.6 -44.34 96.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 109.301 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -58.32 -35.21 71.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.41 ' HG2' ' HA ' ' A' ' 56' ' ' LYS . 2.8 mm-40 -73.23 -50.34 22.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.147 . . . . 0.0 110.34 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.53 HD22 ' HG3' ' A' ' 18' ' ' GLU . 8.1 mt -59.69 -42.14 92.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.422 1.076 . . . . 0.0 109.31 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 62.0 t80 -68.88 -37.5 79.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.617 ' NH2' ' CZ ' ' A' ' 65' ' ' PHE . 0.8 OUTLIER -66.78 -52.89 38.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -44.69 -43.93 8.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 65' ' ' PHE . 9.8 mtp180 -54.73 -34.2 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.617 ' CZ ' ' NH2' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -72.91 -43.21 62.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.333 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 71.0 mt -63.3 -38.78 92.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.38 -42.36 79.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -63.34 -44.53 94.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 mtm -70.39 -40.79 73.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.549 HG23 HG21 ' A' ' 57' ' ' ILE . 2.7 t -65.87 -36.42 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.415 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.15 -12.28 18.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -101.38 -14.27 17.65 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 110.007 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.591 ' CD1' HD11 ' A' ' 22' ' ' LEU . 38.0 mt -61.71 158.94 14.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.554 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -95.54 165.27 12.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.312 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.855 HG13 ' CD1' ' A' ' 37' ' ' LEU . 77.2 t -53.0 -47.32 54.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.074 . . . . 0.0 109.315 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -34.44 71.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.939 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.475 ' CD ' HD22 ' A' ' 60' ' ' LEU . 4.3 mm-40 -72.02 -43.35 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.942 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.4 mm? -56.59 -39.69 73.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -57.86 -38.85 76.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 110.35 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.476 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -65.69 -41.2 89.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.835 HD12 HD13 ' A' ' 19' ' ' LEU . 33.6 mt -58.55 -46.45 86.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.321 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.942 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -74.19 -39.57 63.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -57.8 -35.47 75.0 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -73.38 -38.94 65.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 0.717 . . . . 0.0 111.018 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -92.18 20.07 6.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 109.261 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 42.54 59.97 2.97 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.453 1.096 . . . . 0.0 110.938 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -121.28 171.14 8.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 0.794 . . . . 0.0 110.306 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -77.2 133.66 38.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.431 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.0 -153.98 0.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.431 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.0 m-70 62.41 112.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.611 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 154.08 -163.61 31.05 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.4 mpt_? -67.88 159.3 30.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 0.789 . . . . 0.0 110.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.765 ' HG2' HD23 ' A' ' 38' ' ' LEU . 0.4 OUTLIER -66.94 -45.15 78.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.396 1.06 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 31.9 t60 -57.44 -44.49 84.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -67.49 -41.64 84.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.855 ' CD1' HG13 ' A' ' 16' ' ' VAL . 16.4 mt -68.36 -40.64 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.765 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.0 OUTLIER -58.43 -39.3 79.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 26.8 m -61.82 -36.07 80.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 10.5 mttm -68.09 -43.21 79.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.609 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -67.53 -41.12 84.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.461 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -64.58 -46.52 82.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.453 1.096 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.456 ' O ' ' N ' ' A' ' 47' ' ' ALA . 2.3 m-70 -66.89 -28.27 68.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.576 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.52 ' HA ' HD23 ' A' ' 44' ' ' LEU . 4.4 mt -56.72 -42.25 78.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 1.085 . . . . 0.0 109.281 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.57 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.3 mp -63.84 -37.55 87.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -76.61 -30.77 57.08 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.486 1.116 . . . . 0.0 109.303 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.48 8.74 17.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.92 113.63 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.572 1.17 . . . . 0.0 110.986 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -124.27 128.37 49.05 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.87 168.24 0.35 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.978 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -16.2 20.24 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.519 1.8 . . . . 0.0 110.981 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.78 91.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.9 t -74.89 -36.68 39.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.591 ' HA ' HD12 ' A' ' 57' ' ' ILE . 63.5 mt-30 -60.67 -34.24 74.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.1 mmt -71.54 -37.81 71.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -28.81 69.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.591 HD12 ' HA ' ' A' ' 54' ' ' GLN . 94.3 mt -63.93 -39.8 86.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -70.18 -42.63 72.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.15 -49.56 71.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.145 . . . . 0.0 110.331 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.498 ' CD1' HD21 ' A' ' 22' ' ' LEU . 10.8 mt -56.99 -49.97 74.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -66.33 -43.11 87.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.8 mtp180 -63.47 -52.35 61.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 29.2 mtt-85 -44.61 -51.44 9.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.5 -29.99 38.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 111.042 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -69.24 -43.87 73.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 110.335 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.685 HD23 HD12 ' A' ' 57' ' ' ILE . 1.3 mp -59.45 -43.12 93.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.232 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.0 OUTLIER -63.4 -47.95 79.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.99 -42.18 89.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.493 1.12 . . . . 0.0 110.33 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -71.49 -45.94 61.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.435 1.084 . . . . 0.0 111.046 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.705 ' HA ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -66.06 -36.63 77.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.485 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.65 -18.56 62.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.435 1.084 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -94.56 -39.14 10.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.705 HD12 ' HA ' ' A' ' 11' ' ' VAL . 83.4 mt -41.69 152.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.413 ' HG2' ' CG ' ' A' ' 18' ' ' GLU . 4.9 ptt180 -85.09 167.53 15.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 72.6 t -52.92 -46.13 52.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.256 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.595 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.3 OUTLIER -59.63 -37.02 77.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.156 . . . . 0.0 109.971 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.413 ' CG ' ' HG2' ' A' ' 15' ' ' ARG . 40.2 mt-10 -70.75 -39.52 73.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.46 HD13 ' CD2' ' A' ' 38' ' ' LEU . 2.6 mt -66.37 -33.23 75.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -62.24 -31.57 72.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.595 HG23 ' O ' ' A' ' 17' ' ' SER . 3.8 t -72.24 -38.36 61.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.539 HD21 ' CD1' ' A' ' 60' ' ' LEU . 15.2 mt -58.97 -46.41 88.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.9 mt -75.4 -45.47 38.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.22 -46.2 86.48 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -67.68 -36.3 80.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 0.754 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -82.95 -6.19 59.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 91.62 -32.07 5.49 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.588 1.18 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 32.3 mmt180 -41.14 142.69 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 0.796 . . . . 0.0 110.315 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 54.9 t30 -74.47 126.95 31.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -103.83 99.25 9.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.254 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.2 t-80 -158.57 134.29 8.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.564 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 125.78 -162.48 20.0 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.443 1.09 . . . . 0.0 110.947 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.87 172.32 13.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 0.79 . . . . 0.0 110.284 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.88 ' HG2' HD23 ' A' ' 38' ' ' LEU . 1.6 ttpt -63.62 -40.13 96.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.241 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -58.4 -38.2 76.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.496 1.123 . . . . 0.0 109.524 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.04 -46.25 68.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.285 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.8 mt -66.98 -39.75 87.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.88 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.4 mm? -58.88 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.1 m -60.77 -38.33 84.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.333 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -67.04 -40.82 87.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.44 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -63.47 -43.9 95.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.634 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.3 mt -66.09 -47.22 74.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.1 t-80 -59.36 -29.02 67.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.638 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.475 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.0 mt -63.56 -41.18 98.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.529 HD13 ' HE2' ' A' ' 8' ' ' LYS . 0.7 OUTLIER -66.22 -31.4 72.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.74 -24.87 28.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -87.46 10.97 15.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.22 93.39 0.2 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.418 1.074 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.8 p -98.28 126.94 43.98 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -55.0 164.38 1.24 Allowed Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.467 1.105 . . . . 0.0 109.969 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -16.83 19.99 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.46 1.768 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.22 -38.12 75.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.4 t -76.15 -34.85 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.42 ' HG2' HD21 ' A' ' 7' ' ' LEU . 29.5 mt-30 -59.73 -37.85 80.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.4 mmm -72.05 -35.12 69.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -28.81 69.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.685 HD12 HD23 ' A' ' 7' ' ' LEU . 92.1 mt -68.03 -39.03 80.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.238 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -70.19 -36.83 74.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -71.57 -49.52 39.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.539 ' CD1' HD21 ' A' ' 22' ' ' LEU . 12.8 mt -58.33 -45.38 88.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 56.9 t80 -68.64 -34.46 75.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 110.98 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.566 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 4.6 mtp180 -69.57 -51.48 34.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.3 mtp180 -48.67 -28.57 3.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.439 ' NH1' ' HB3' ' A' ' 64' ' ' ARG . 8.1 mtm105 -62.03 -25.32 67.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 111.004 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -73.05 -39.03 66.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 110.315 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.885 HD23 ' CD1' ' A' ' 57' ' ' ILE . 0.3 OUTLIER -61.22 -39.93 92.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.795 ' HE2' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -63.89 -41.34 97.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -68.52 -44.67 74.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 mmm -68.7 -45.3 71.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.589 1.18 . . . . 0.0 111.021 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.701 ' CG2' HD13 ' A' ' 57' ' ' ILE . 12.4 t -62.18 -36.48 74.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.383 1.052 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -12.61 17.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.978 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -98.6 -4.77 33.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.717 ' CD1' HD11 ' A' ' 22' ' ' LEU . 98.1 mt -75.51 151.59 37.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.354 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.631 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.6 OUTLIER -86.13 167.97 14.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 1.182 . . . . 0.0 110.346 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.658 HG13 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -53.24 -47.3 56.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.07 -42.33 94.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.572 1.17 . . . . 0.0 110.025 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.653 ' HG2' HD22 ' A' ' 60' ' ' LEU . 7.0 mt-10 -60.93 -43.31 98.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.917 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.4 mm? -56.69 -41.1 76.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -58.32 -45.0 88.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.428 HG11 HD21 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -59.22 -39.94 79.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.717 HD11 ' CD1' ' A' ' 14' ' ' LEU . 24.8 mt -58.27 -46.75 85.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.917 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -73.86 -36.86 64.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.447 1.092 . . . . 0.0 109.326 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -62.92 -27.21 69.9 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.524 1.14 . . . . 0.0 110.958 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.526 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.1 OUTLIER -77.28 -38.9 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.795 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -91.94 14.93 14.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 51.29 58.89 8.99 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.452 1.095 . . . . 0.0 111.054 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 74.4 mmt-85 -124.6 165.19 18.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 0.0 110.312 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -71.56 136.44 47.46 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.92 112.74 10.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 176.52 120.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.581 1.176 . . . . 0.0 109.669 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.92 -168.74 27.49 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.573 1.171 . . . . 0.0 110.954 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 10.5 mtp180 -72.16 169.09 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.311 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.483 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -60.62 -45.22 94.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.953 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 35' ' ' HIS . . . . . 0.62 ' CE1' ' HG2' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -57.66 -44.52 85.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.608 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLU . . . . . 0.62 ' HG2' ' CE1' ' A' ' 35' ' ' HIS . 14.9 mt-10 -67.63 -41.54 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.326 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.658 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.9 mt -68.15 -39.91 82.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.61 HD13 HD11 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -58.34 -40.0 80.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.934 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 7.9 m -59.35 -40.73 87.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.461 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.46 94.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.148 . . . . 0.0 109.352 179.929 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.609 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -70.36 -39.45 74.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.442 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -67.35 -46.31 73.76 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.455 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.6 t-160 -65.14 -28.12 69.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.625 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.502 ' HA ' HD23 ' A' ' 44' ' ' LEU . 5.8 mt -57.22 -43.72 83.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.795 HD13 ' HE2' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -61.71 -50.36 72.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -65.3 -30.87 71.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.55 1.74 40.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 70.19 110.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.403 1.064 . . . . 0.0 110.962 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.654 ' SG ' HG21 ' A' ' 53' ' ' VAL . 3.9 t -119.42 138.63 52.98 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.73 168.86 0.3 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.056 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -19.0 18.44 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.433 1.754 . . . . 0.0 111.044 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.6 -38.84 92.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.654 HG21 ' SG ' ' A' ' 49' ' ' CYS . 3.6 t -75.58 -38.42 38.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -59.83 -36.53 77.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 8.2 mmt -73.03 -35.74 66.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.431 ' CE ' ' HB2' ' A' ' 59' ' ' GLU . 0.0 OUTLIER -61.84 -29.47 70.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.885 ' CD1' HD23 ' A' ' 7' ' ' LEU . 97.9 mt -63.8 -41.0 91.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.224 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -70.14 -37.02 75.16 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.431 ' HB2' ' CE ' ' A' ' 56' ' ' LYS . 1.9 mm-40 -67.93 -50.0 58.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.383 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.673 ' CD1' HD21 ' A' ' 22' ' ' LEU . 10.1 mt -59.65 -47.17 86.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 49.3 t80 -65.81 -30.61 71.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.4 1.062 . . . . 0.0 110.97 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.605 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.9 OUTLIER -76.31 -51.38 12.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 91.7 mtt180 -54.09 -24.14 16.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 110.26 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.429 ' NH1' ' HB3' ' A' ' 64' ' ' ARG . 0.9 OUTLIER -66.2 -23.61 66.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.325 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.605 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.1 -39.67 65.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.564 1.165 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.6 mt -61.23 -38.87 88.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.19 -44.07 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -43.77 90.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.26 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -71.35 -38.91 71.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.563 1.164 . . . . 0.0 110.97 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.658 HG23 HG21 ' A' ' 57' ' ' ILE . 2.7 t -70.92 -36.82 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.779 ' HA ' HD11 ' A' ' 38' ' ' LEU . 7.3 mtt -58.62 -21.3 53.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 25.7 t -90.68 -41.97 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 13' ' ' SER . 36.8 mt -40.09 158.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -105.74 177.21 4.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.607 HG22 ' HA ' ' A' ' 34' ' ' LYS . 54.9 t -57.48 -47.76 84.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.5 -40.88 79.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 109.989 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -68.87 -43.97 74.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.314 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.505 ' CB ' ' HB3' ' A' ' 37' ' ' LEU . 2.2 mt -68.28 -36.14 78.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.42 ' HG2' HD11 ' A' ' 37' ' ' LEU . 9.0 mt-30 -57.82 -39.89 78.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 110.27 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -68.46 -39.53 80.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.644 HD21 ' CD1' ' A' ' 60' ' ' LEU . 11.8 mt -58.45 -44.2 89.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.7 mt -74.37 -44.45 52.19 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.569 1.168 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -60.42 -42.37 98.93 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 110.981 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.479 ' OH ' ' HB1' ' A' ' 52' ' ' ALA . 27.5 t80 -74.04 -14.34 60.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 0.748 . . . . 0.0 110.988 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -102.58 -10.96 18.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 96.41 -31.67 7.22 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.445 1.09 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -46.66 153.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 110.311 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 57.2 t30 -79.1 128.89 33.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.44 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -105.96 -141.74 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.252 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.44 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 99.3 m-70 66.18 87.84 0.11 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.138 . . . . 0.0 109.666 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.41 172.37 45.34 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.469 1.106 . . . . 0.0 110.939 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ARG . . . . . 0.464 ' O ' HD23 ' A' ' 37' ' ' LEU . 15.4 mmt180 -70.38 156.18 39.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 0.79 . . . . 0.0 110.256 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.607 ' HA ' HG22 ' A' ' 16' ' ' VAL . 3.6 ttpt -48.04 -43.9 30.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -59.28 -35.85 74.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.561 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.05 -49.67 42.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.529 ' CD2' ' N ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -63.08 -41.04 99.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.34 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.779 HD11 ' HA ' ' A' ' 12' ' ' MET . 0.4 OUTLIER -58.69 -51.56 69.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 91.7 m -61.94 -37.28 84.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 110.42 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.0 mtmm -70.38 -42.48 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.301 179.93 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.02 -45.7 84.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.417 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -61.57 -45.47 93.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -62.53 -29.49 70.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.569 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.431 HD23 ' HA ' ' A' ' 44' ' ' LEU . 4.1 mt -66.56 -40.11 88.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.84 -50.53 73.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.91 -27.03 64.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -88.0 11.05 16.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 67.49 114.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -121.49 132.25 54.61 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.04 163.51 0.68 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 -12.03 21.42 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.484 1.781 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.479 ' HB1' ' OH ' ' A' ' 25' ' ' TYR . . . -70.67 -42.71 70.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 32.5 t -70.3 -36.53 67.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 109.251 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.573 ' HA ' HD12 ' A' ' 57' ' ' ILE . 79.2 mt-30 -59.91 -37.39 79.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.171 . . . . 0.0 110.355 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.5 mmt -69.19 -36.75 77.65 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.984 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.437 ' HG3' HD11 ' A' ' 60' ' ' LEU . 5.1 tptt -62.55 -29.17 70.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.658 HG21 HG23 ' A' ' 11' ' ' VAL . 68.4 mt -68.73 -37.59 77.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.93 -43.12 72.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.57 1.169 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -63.84 -49.9 70.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 110.253 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.644 ' CD1' HD21 ' A' ' 22' ' ' LEU . 13.4 mt -56.89 -45.6 82.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 41.2 t80 -70.02 -40.01 75.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -65.45 -37.12 85.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 78.9 mtt180 -74.86 -37.07 62.3 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.388 1.055 . . . . 0.0 110.335 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -107.94 47.02 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.971 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -68.42 -40.23 81.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.25 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 36.6 mt -60.82 -38.81 86.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -50.76 65.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.252 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.63 -43.39 93.84 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.541 1.151 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.571 ' HE1' HG22 ' A' ' 57' ' ' ILE . 57.8 mtp -68.07 -45.47 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.7 t -61.92 -36.31 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.9 mtt -59.75 -20.98 59.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.945 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.62 1.02 53.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.965 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.433 HD22 ' HB3' ' A' ' 60' ' ' LEU . 84.6 mt -86.86 147.35 25.84 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.549 1.156 . . . . 0.0 109.341 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.597 ' O ' HD23 ' A' ' 19' ' ' LEU . 22.1 ptt180 -100.26 177.64 5.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.448 HG13 ' CD1' ' A' ' 37' ' ' LEU . 44.0 t -52.08 -47.22 43.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.92 -43.04 81.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.622 ' CD ' HD22 ' A' ' 60' ' ' LEU . 6.2 mm-40 -72.16 -39.68 68.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.597 HD23 ' O ' ' A' ' 15' ' ' ARG . 3.9 mm? -59.56 -45.31 92.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.409 ' CG ' ' O ' ' A' ' 16' ' ' VAL . 1.4 mm100 -58.97 -32.98 70.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.623 HG11 HD21 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -67.15 -47.4 81.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.275 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.469 ' HG ' ' CG1' ' A' ' 53' ' ' VAL . 0.6 OUTLIER -58.27 -45.22 88.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 27' ' ' GLY . 6.0 mt -70.8 -51.87 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.31 -46.39 86.67 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.604 ' OH ' ' HB1' ' A' ' 52' ' ' ALA . 19.7 t80 -73.66 -10.95 60.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 0.764 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.02 -11.38 16.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.43 -34.11 5.05 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.482 1.114 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -46.62 154.43 0.31 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.494 0.761 . . . . 0.0 110.31 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 29.5 t30 -78.21 145.16 35.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.287 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -128.57 110.66 12.45 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.453 1.096 . . . . 0.0 109.253 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -170.71 96.56 0.23 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.603 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 167.08 -171.22 41.8 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.89 173.83 12.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 0.74 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.511 ' HD3' HD21 ' A' ' 38' ' ' LEU . 2.9 ttmt -61.31 -43.31 99.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.142 . . . . 0.0 109.311 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 7.0 t60 -58.9 -44.86 91.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -67.07 -42.72 84.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.343 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.448 ' CD1' HG13 ' A' ' 16' ' ' VAL . 24.2 mt -68.13 -37.9 81.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.511 HD21 ' HD3' ' A' ' 34' ' ' LYS . 1.2 mm? -58.26 -48.25 81.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.221 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 89.7 m -62.39 -36.02 81.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.417 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.9 mtmt -62.52 -43.08 99.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.414 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -69.83 -44.09 70.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.453 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.3 mt -62.34 -47.22 85.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -62.58 -30.49 71.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.581 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.765 HD22 ' SG ' ' A' ' 49' ' ' CYS . 4.2 mt -65.18 -44.06 89.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.277 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.2 mt -56.86 -34.41 67.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.48 -27.8 31.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -81.16 -12.05 59.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 79.06 124.38 0.4 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.765 ' SG ' HD22 ' A' ' 44' ' ' LEU . 67.2 m -130.65 159.63 36.66 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -58.7 164.09 4.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 109.968 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -12.65 21.57 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.464 1.771 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.604 ' HB1' ' OH ' ' A' ' 25' ' ' TYR . . . -71.03 -38.48 72.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.469 ' CG1' ' HG ' ' A' ' 22' ' ' LEU . 2.9 t -72.51 -37.12 56.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.327 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.853 ' HA ' HD12 ' A' ' 57' ' ' ILE . 20.4 mt-30 -59.51 -43.18 93.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.5 mmt -69.06 -34.67 75.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.494 ' HD2' HD11 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.95 -27.8 69.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.338 179.93 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.853 HD12 ' HA ' ' A' ' 54' ' ' GLN . 40.5 mt -63.43 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.9 mtpt -69.98 -40.76 75.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -71.34 -45.6 62.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.623 HD21 HG11 ' A' ' 21' ' ' VAL . 18.2 mt -59.83 -49.32 78.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 77.7 t80 -65.68 -39.92 91.81 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.449 ' NH1' ' HB3' ' A' ' 62' ' ' ARG . 3.1 mtp-105 -62.07 -56.44 18.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 19.8 mtp180 -44.6 -47.46 10.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.068 . . . . 0.0 110.344 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.43 ' HE ' ' NE ' ' A' ' 15' ' ' ARG . 6.1 mtt-85 -93.94 32.36 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 110.287 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -73.04 -45.81 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.232 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mt -60.53 -35.08 75.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.318 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.62 -49.93 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 109.253 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -59.24 -44.45 92.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -67.22 -46.37 74.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 0.0 110.979 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.444 HG12 ' CD1' ' A' ' 38' ' ' LEU . 2.3 t -57.72 -36.18 53.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.8 mmm -66.72 -7.78 23.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.7 t -100.96 -29.05 12.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.009 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.474 ' N ' HD23 ' A' ' 14' ' ' LEU . 0.1 OUTLIER -54.51 154.33 4.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.485 ' O ' HD23 ' A' ' 19' ' ' LEU . 9.7 mtp180 -81.34 166.67 20.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 110.359 179.893 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.737 HG13 ' CD1' ' A' ' 37' ' ' LEU . 13.0 t -55.01 -45.31 76.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.01 -35.69 71.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -42.43 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.908 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.1 mm? -56.6 -41.58 77.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 56.0 mt-30 -58.39 -38.96 78.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.628 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -64.62 -39.63 86.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.433 HD23 HG12 ' A' ' 21' ' ' VAL . 8.3 mt -58.54 -46.43 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.908 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.31 -49.09 20.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.85 -46.31 83.73 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.477 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 10.2 t80 -67.45 -12.31 59.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 111.003 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.77 -13.23 14.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 101.49 -34.36 5.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.45 1.093 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 35.0 mmt180 -44.05 159.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.258 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -82.12 146.27 29.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.88 114.82 15.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -174.1 118.7 0.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.654 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 142.49 -167.97 25.99 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.457 1.098 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.58 -178.53 4.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 0.793 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.472 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 6.0 tttp -69.04 -45.11 71.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -57.38 -44.56 84.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.613 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -69.16 -40.19 78.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.737 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.6 mt -68.37 -38.88 81.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.525 HD13 HD11 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -58.32 -41.36 84.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.249 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.9 m -58.9 -40.66 85.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -65.01 -43.04 93.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.516 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -69.83 -41.68 74.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.451 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.8 OUTLIER -65.82 -44.61 85.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.923 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.467 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.9 t60 -65.14 -28.24 69.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.498 ' HA ' HD23 ' A' ' 44' ' ' LEU . 5.4 mt -59.45 -44.31 92.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.286 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.44 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.1 mp -65.09 -52.52 55.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -62.46 -27.8 69.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.467 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.25 5.43 23.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.434 1.083 . . . . 0.0 109.264 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 78.96 67.64 1.58 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.403 ' O ' ' SG ' ' A' ' 49' ' ' CYS . 15.5 p -72.65 124.81 26.03 Favored 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.53 166.09 0.31 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.982 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -13.38 21.42 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.502 1.79 . . . . 0.0 110.986 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.19 -43.01 68.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 4.6 t -75.71 -31.24 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.674 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.3 mt-30 -59.89 -41.88 92.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 110.266 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 19.1 mmt -71.75 -33.45 68.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.427 ' HE2' ' CE2' ' A' ' 25' ' ' TYR . 1.6 tppt? -61.85 -27.65 68.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.674 HD12 ' HA ' ' A' ' 54' ' ' GLN . 59.3 mt -63.07 -42.96 98.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.24 -39.2 75.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -68.88 -50.07 52.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.628 HD11 ' CG1' ' A' ' 21' ' ' VAL . 11.7 mt -60.91 -43.61 98.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 65.8 t80 -70.14 -45.1 67.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 65' ' ' PHE . 66.6 mtt180 -54.65 -61.21 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.31 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 34.2 mtp85 -39.25 -36.45 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 110.311 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.414 ' NH2' ' HD2' ' A' ' 15' ' ' ARG . 2.6 mtt-85 -102.97 49.96 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.379 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 62' ' ' ARG . 4.5 p90 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.546 1.154 . . . . 0.0 111.024 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -71.58 -40.91 69.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 64.4 mt -60.63 -40.85 93.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -65.97 -40.79 91.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -66.54 -42.85 86.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.261 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.596 ' HE1' HG22 ' A' ' 57' ' ' ILE . 67.1 mtp -70.81 -40.97 72.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 111.05 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 3.0 t -67.86 -36.54 76.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.629 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -66.49 -8.29 25.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.966 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.74 -2.57 23.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.467 HD22 ' HG2' ' A' ' 18' ' ' GLU . 73.1 mt -73.97 154.58 39.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.411 ' HG3' ' NH1' ' A' ' 64' ' ' ARG . 7.0 mtt180 -95.27 167.83 11.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.261 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 76.7 t -52.95 -36.13 23.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.68 -38.68 91.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.022 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.926 ' HG3' HD22 ' A' ' 60' ' ' LEU . 1.5 mp0 -71.08 -41.62 70.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.467 HD12 ' HB2' ' A' ' 41' ' ' ALA . 3.1 mm? -57.24 -45.05 84.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.3 mt-30 -60.08 -38.81 84.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.54 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -68.65 -43.38 83.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.32 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.515 ' HG ' HG13 ' A' ' 53' ' ' VAL . 0.3 OUTLIER -59.35 -46.45 88.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.907 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 27' ' ' GLY . 5.2 mt -72.53 -50.32 26.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.93 -46.0 91.37 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.517 1.136 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 33.4 t80 -70.46 -12.98 61.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 0.722 . . . . 0.0 110.959 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.28 -10.19 16.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.63 -37.14 3.52 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.3 mmt180 -42.86 155.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.735 . . . . 0.0 110.26 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.1 t-20 -80.52 145.66 31.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.7 -153.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 77.72 124.37 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.555 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 139.56 -164.19 26.03 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.463 1.102 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 165.75 24.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 0.786 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.719 ' HG2' HD23 ' A' ' 38' ' ' LEU . 5.4 tttp -67.63 -44.83 77.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -57.69 -43.95 85.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.636 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.3 mt-10 -64.79 -44.36 90.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.262 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 25.6 mt -67.96 -43.18 79.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.258 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.719 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.1 mm? -58.62 -41.51 86.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -59.93 -37.94 80.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.446 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.5 mtpt -72.24 -41.57 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.467 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -62.13 -41.74 98.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.424 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -65.41 -42.78 92.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 5.1 m170 -64.92 -29.81 70.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.649 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.438 HD23 ' HA ' ' A' ' 44' ' ' LEU . 3.2 mt -62.32 -40.61 96.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.7 mt -64.92 -34.07 77.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.297 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -82.17 -26.93 32.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.95 -4.44 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 104.73 -74.02 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 5.2 t 62.97 139.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.03 164.75 5.7 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 110.008 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -17.9 19.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.498 1.789 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.16 -37.94 89.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.515 HG13 ' HG ' ' A' ' 22' ' ' LEU . 48.5 t -70.94 -39.99 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.829 ' HA ' HD12 ' A' ' 57' ' ' ILE . 40.1 mt-30 -59.68 -38.03 80.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -36.68 65.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.58 -27.44 68.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.829 HD12 ' HA ' ' A' ' 54' ' ' GLN . 56.0 mt -60.82 -42.96 94.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.353 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.5 mtpt -70.12 -43.35 71.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.82 -46.93 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 110.293 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.926 HD22 ' HG3' ' A' ' 18' ' ' GLU . 14.7 mt -63.52 -46.86 84.1 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 39.8 t80 -67.93 -29.01 67.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 -74.67 -21.21 59.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.249 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 87.4 mtt-85 -80.98 -26.91 36.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.411 ' NH1' ' HG3' ' A' ' 15' ' ' ARG . 4.3 mtp85 -74.03 -10.57 59.76 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 110.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.522 ' C ' ' CD1' ' A' ' 65' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 110.965 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -72.98 -44.81 60.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 110.298 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.501 HD13 ' OE1' ' A' ' 54' ' ' GLN . 2.5 mt -63.39 -38.57 91.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.34 -50.73 66.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -60.4 -41.9 94.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 110.236 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.448 ' O ' HD23 ' A' ' 14' ' ' LEU . 0.4 OUTLIER -68.55 -45.58 71.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 111.067 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 1.081 ' CG2' HD13 ' A' ' 57' ' ' ILE . 2.9 t -56.16 -35.7 43.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 34.4 mtt -64.88 -8.05 13.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 28.0 t -94.4 -29.01 15.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.494 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER -52.72 157.42 1.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.487 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -103.39 168.95 8.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.316 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.607 HG13 ' CD1' ' A' ' 37' ' ' LEU . 75.4 t -52.72 -41.29 37.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.09 -42.67 99.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.145 . . . . 0.0 109.987 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.443 ' OE1' ' N ' ' A' ' 18' ' ' GLU . 1.1 mm-40 -70.82 -41.83 71.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.248 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.501 HD13 HD12 ' A' ' 22' ' ' LEU . 3.3 mm? -56.64 -36.67 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.3 -41.52 84.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.702 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -68.18 -40.03 82.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.501 HD12 HD13 ' A' ' 19' ' ' LEU . 13.7 mt -58.9 -46.35 88.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' GLY . 2.2 mt -75.21 -49.03 20.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.359 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.14 -45.08 88.44 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.464 1.102 . . . . 0.0 110.987 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.484 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 13.7 t80 -70.91 -13.46 62.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.94 -9.28 16.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.144 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 90.46 -26.24 10.97 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? -48.38 155.51 0.5 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 0.0 110.301 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -82.87 127.69 33.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.243 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.429 ' HA ' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -102.34 -150.63 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 109.297 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.1 t-160 78.49 119.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.533 1.145 . . . . 0.0 109.58 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 140.69 -166.79 25.79 Favored Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 4.2 mtt180 -74.74 169.0 18.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.758 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.476 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 5.9 ttmt -68.87 -45.67 70.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 49.4 t60 -58.44 -44.65 89.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.6 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -67.04 -41.05 87.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.607 ' CD1' HG13 ' A' ' 16' ' ' VAL . 14.0 mt -68.36 -40.85 81.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.699 ' CD1' HG12 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -58.73 -39.37 80.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 109.337 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 98.1 m -59.89 -39.92 86.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.47 179.929 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.435 ' HD2' ' CD1' ' A' ' 23' ' ' LEU . 15.3 mtmt -67.15 -39.84 86.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.36 -39.72 77.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.403 1.064 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.515 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.2 mt -66.89 -46.92 73.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.4 ' O ' ' N ' ' A' ' 47' ' ' ALA . 11.2 m170 -60.22 -29.16 68.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.679 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 44' ' ' LEU . 3.1 mt -62.64 -38.58 90.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.315 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 42' ' ' LEU . 1.1 mt -63.83 -25.68 68.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.6 -25.43 16.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -89.33 10.93 20.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 80.47 91.51 0.48 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.502 1.126 . . . . 0.0 111.02 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 16.5 p -99.6 124.94 45.29 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.84 165.75 4.24 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -19.59 17.78 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.579 1.831 . . . . 0.0 111.083 179.917 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.11 -39.01 79.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.334 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -75.37 -42.51 43.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.501 ' OE1' HD13 ' A' ' 7' ' ' LEU . 4.9 mt-30 -59.66 -34.05 72.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.237 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.1 tpp -73.13 -37.51 66.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.435 ' O ' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.48 -27.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 1.081 HD13 ' CG2' ' A' ' 11' ' ' VAL . 89.5 mt -66.25 -40.13 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.34 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 35.2 mttt -70.38 -38.42 74.73 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -71.22 -50.36 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.373 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.702 HD11 HG11 ' A' ' 21' ' ' VAL . 4.6 mt -60.48 -42.79 97.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' TYR . . . . . 0.424 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 20.9 t80 -70.02 -42.24 73.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.64 -62.24 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 57.9 mtt180 -48.91 -36.91 18.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.79 38.77 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 110.321 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 17.1 p90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.039 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 6' ' ' GLU . . . . . 0.479 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 1.4 tt0 -69.46 -40.68 76.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.465 HD13 ' HA ' ' A' ' 7' ' ' LEU . 3.3 mm? -62.43 -37.44 85.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.533 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -65.48 -47.08 77.3 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.549 1.156 . . . . 0.0 109.391 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.53 -43.01 91.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.323 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.479 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 77.7 mtp -65.01 -45.95 83.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.989 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.537 HG23 HD13 ' A' ' 57' ' ' ILE . 2.6 t -61.36 -36.47 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.553 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.71 -12.39 23.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.075 . . . . 0.0 110.966 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 36.6 t -102.11 -1.53 31.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.963 -179.927 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.656 ' CD1' HD11 ' A' ' 22' ' ' LEU . 95.1 mt -82.47 150.21 27.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.577 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.0 ptm180 -91.49 171.16 9.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.278 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.517 HG23 ' HB2' ' A' ' 34' ' ' LYS . 5.7 t -52.57 -45.95 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 179.921 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.69 -40.08 86.69 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.562 1.164 . . . . 0.0 109.962 -179.923 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.569 ' HG2' HD22 ' A' ' 60' ' ' LEU . 22.9 mt-10 -64.98 -44.37 89.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.929 HD13 HD12 ' A' ' 22' ' ' LEU . 4.3 mm? -57.56 -39.82 77.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 36.6 mt-30 -58.01 -32.23 67.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.266 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.549 HG11 HD21 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -73.43 -41.31 56.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.929 HD12 HD13 ' A' ' 19' ' ' LEU . 30.6 mt -58.83 -47.61 84.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.717 HD13 ' HD2' ' A' ' 40' ' ' LYS . 14.3 mt -76.04 -45.28 35.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.11 -45.59 87.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.499 1.124 . . . . 0.0 110.964 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -73.05 -12.3 60.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 0.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.11 -9.84 17.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 91.15 -31.99 5.4 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.554 ' HG3' HD21 ' A' ' 44' ' ' LEU . 4.7 mmp_? -43.46 158.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 0.778 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.6 t-20 -79.53 146.01 32.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -133.3 116.08 15.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.4 m-70 -175.44 103.19 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.627 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 159.94 -170.69 36.13 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.411 1.069 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.76 174.43 10.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 0.762 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.777 ' HG2' HD23 ' A' ' 38' ' ' LEU . 15.3 ttpt -62.76 -45.94 90.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -58.24 -44.37 88.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -43.76 91.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.148 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.32 -42.74 78.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.224 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.777 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.2 mm? -60.39 -43.43 96.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 24.0 m -57.58 -43.45 84.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.432 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.717 ' HD2' HD13 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -72.42 -43.77 63.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.731 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -56.7 -36.32 69.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.533 HD13 ' HG2' ' A' ' 8' ' ' LYS . 0.9 OUTLIER -71.33 -45.15 63.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.449 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.5 m-70 -66.96 -27.85 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.58 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.554 HD21 ' HG3' ' A' ' 28' ' ' ARG . 1.8 mt -56.01 -32.54 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -68.8 -29.98 68.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.54 -24.1 19.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.361 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.09 2.37 27.57 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 85.91 106.81 0.73 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -138.87 109.76 6.74 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -48.79 171.15 0.11 Allowed Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.16 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.89 -3.79 14.43 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.569 1.826 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.44 -45.89 74.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.237 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 18.2 t -68.08 -33.71 62.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.386 1.054 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.432 ' HA ' HD12 ' A' ' 57' ' ' ILE . 40.9 mt-30 -59.84 -41.25 91.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.597 1.186 . . . . 0.0 110.273 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.4 mmt -61.09 -42.94 99.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.83 -35.83 79.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.537 HD13 HG23 ' A' ' 11' ' ' VAL . 96.3 mt -60.49 -35.82 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 27.9 mttt -69.61 -44.29 71.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -62.54 -49.94 73.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.433 1.083 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.569 HD22 ' HG2' ' A' ' 18' ' ' GLU . 6.0 mt -57.81 -46.78 84.18 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -64.73 -45.02 88.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.047 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.444 ' NH1' ' HB3' ' A' ' 62' ' ' ARG . 4.1 mtp-105 -62.9 -56.59 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.396 1.06 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 46.4 mtt85 -42.45 -28.62 0.22 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 65' ' ' PHE . 0.2 OUTLIER -84.52 -49.05 8.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.407 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.616 1.197 . . . . 0.0 111.041 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.25 -43.47 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.404 ' O ' HG23 ' A' ' 11' ' ' VAL . 6.4 mt -60.02 -39.65 86.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.365 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.405 ' HG3' HD22 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -57.35 -51.38 69.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.28 -36.8 85.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.416 ' O ' HD23 ' A' ' 14' ' ' LEU . 3.2 mtm -69.52 -45.89 67.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.525 HG23 HG21 ' A' ' 57' ' ' ILE . 16.1 t -56.16 -35.69 43.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.915 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -61.54 -10.89 8.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.5 t -94.6 -12.92 26.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.54 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -64.76 153.99 38.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.26 169.2 10.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 84.1 t -53.74 -47.18 62.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.367 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.82 -42.97 85.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.459 ' CA ' ' OE1' ' A' ' 18' ' ' GLU . 1.0 OUTLIER -67.71 -38.89 84.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 19' ' ' LEU . 1.8 mm? -56.55 -45.88 80.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' GLY . 19.8 mt-30 -61.99 -31.86 72.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.694 HG11 HD11 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -66.27 -46.32 87.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.413 ' N ' HG12 ' A' ' 21' ' ' VAL . 1.3 mp -57.28 -47.43 81.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.443 HD22 ' O ' ' A' ' 19' ' ' LEU . 1.6 mm? -72.2 -33.7 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -67.9 -37.21 87.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.531 1.144 . . . . 0.0 110.943 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.419 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.3 OUTLIER -67.61 -39.14 84.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 0.748 . . . . 0.0 110.991 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -86.19 -8.54 57.73 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.53 -27.87 7.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.9 mmt-85 -40.08 151.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 0.758 . . . . 0.0 110.257 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 56.2 t30 -75.95 137.24 40.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -111.99 -153.27 0.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.469 ' CB ' ' O ' ' A' ' 30' ' ' LYS . 4.9 t-160 85.17 147.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.634 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 113.05 -177.83 18.38 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.587 1.179 . . . . 0.0 110.944 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ARG . . . . . 0.465 ' CG ' ' HG3' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -64.26 169.92 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 0.759 . . . . 0.0 110.269 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.812 ' HG3' HD23 ' A' ' 38' ' ' LEU . 1.9 tptm -69.2 -39.19 78.77 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' HIS . . . . . 0.424 ' HB3' ' CD ' ' A' ' 33' ' ' ARG . 15.5 t60 -57.46 -44.92 85.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.557 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' GLU . . . . . 0.465 ' HG3' ' CG ' ' A' ' 33' ' ' ARG . 2.4 mm-40 -68.77 -41.39 78.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 40.8 mt -68.47 -37.67 80.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.915 HD11 ' HA ' ' A' ' 12' ' ' MET . 0.8 OUTLIER -58.25 -45.14 88.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 39' ' ' THR . . . . . 0.478 ' CG2' ' CE1' ' A' ' 43' ' ' HIS . 27.6 m -62.97 -35.81 81.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 110.431 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.06 -43.52 98.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.17 -47.47 61.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.48 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.4 mt -61.71 -44.35 97.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.478 ' CE1' ' CG2' ' A' ' 39' ' ' THR . 24.5 m170 -63.72 -29.53 70.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.567 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.49 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.6 mt -61.28 -40.33 93.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -66.75 -26.51 67.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.581 1.175 . . . . 0.0 109.31 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 21.5 mtmt -89.03 -28.5 20.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -84.19 4.75 29.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 69.23 1.38 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.54 1.15 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 22.6 p -69.21 139.96 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -66.4 164.87 27.43 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.965 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -25.25 12.04 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.34 -37.84 77.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.419 HG22 ' HD2' ' A' ' 25' ' ' TYR . 2.8 t -75.22 -35.03 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.619 ' HA ' HD12 ' A' ' 57' ' ' ILE . 26.5 mt-30 -59.92 -44.89 94.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.264 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.1 mmt -69.82 -32.48 70.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.984 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.4 tppt? -61.57 -27.32 68.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.619 HD12 ' HA ' ' A' ' 54' ' ' GLN . 62.3 mt -59.9 -43.54 92.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -69.18 -43.06 74.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.87 -50.19 71.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.694 HD11 HG11 ' A' ' 21' ' ' VAL . 14.2 mt -63.71 -44.72 92.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' TYR . . . . . 0.428 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 29.7 t80 -69.31 -28.72 66.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 110.986 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 58' ' ' LYS . 2.4 mtp180 -73.19 -42.43 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.237 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -79.86 4.08 17.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.05 -10.43 30.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.341 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.49 -42.24 95.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.225 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.6 mt -61.91 -42.24 98.85 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.875 ' HE3' HD13 ' A' ' 45' ' ' LEU . 0.1 OUTLIER -68.2 -45.98 71.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -58.2 -44.07 87.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.581 ' SD ' ' CD2' ' A' ' 61' ' ' TYR . 64.1 mtm -71.38 -45.55 62.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 111.017 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.642 ' HA ' HD12 ' A' ' 14' ' ' LEU . 2.6 t -62.74 -39.45 84.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.377 1.048 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.29 -28.28 64.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 38.1 t -84.88 -37.86 20.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.072 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.642 HD12 ' HA ' ' A' ' 11' ' ' VAL . 81.7 mt -44.34 156.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -98.92 176.41 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.77 HG22 ' HA ' ' A' ' 34' ' ' LYS . 54.1 t -59.05 -47.5 89.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.72 -42.06 83.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.943 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.428 ' OE1' ' CA ' ' A' ' 18' ' ' GLU . 1.2 mm-40 -68.51 -40.82 80.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.764 ' O ' HD22 ' A' ' 23' ' ' LEU . 5.0 mt -66.53 -36.29 82.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.665 ' HG2' HD11 ' A' ' 37' ' ' LEU . 17.3 mt-30 -57.94 -42.07 84.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.278 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.614 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -61.26 -38.86 80.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.243 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.438 HD21 ' CD1' ' A' ' 60' ' ' LEU . 33.5 mt -57.86 -46.45 84.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.327 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.764 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -74.08 -46.59 41.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.63 -46.15 89.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.547 1.154 . . . . 0.0 110.961 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 20.6 t80 -71.65 -10.01 59.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.752 . . . . 0.0 110.954 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.57 -11.58 15.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 92.86 -23.89 26.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.42 1.075 . . . . 0.0 111.0 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.75 161.24 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -84.13 123.68 30.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.422 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.9 OUTLIER -105.46 -145.4 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 0.9 OUTLIER 63.67 84.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.594 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -166.56 179.1 40.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ARG . . . . . 0.505 ' O ' HD23 ' A' ' 37' ' ' LEU . 29.5 mtt180 -72.71 155.88 39.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.77 ' HA ' HG22 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -47.97 -42.39 27.54 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.4 t60 -64.87 -34.46 78.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 109.537 -179.913 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -71.21 -49.65 41.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.77 ' HG ' HG13 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -57.93 -43.42 86.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.99 -49.19 77.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 44.4 m -59.48 -35.76 74.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.452 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -43.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -46.38 71.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.453 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.0 OUTLIER -58.48 -42.88 88.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.7 t-80 -69.78 -28.84 66.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.503 ' CD1' ' CD1' ' A' ' 23' ' ' LEU . 4.7 mt -63.7 -41.33 98.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.875 HD13 ' HE3' ' A' ' 8' ' ' LYS . 3.3 mt -65.46 -46.04 81.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.8 mtmp? -70.94 -26.29 63.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.63 -7.57 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 101.81 -76.68 0.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.407 1.067 . . . . 0.0 110.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 8.9 t 62.47 145.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -62.49 163.06 16.13 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -14.13 21.09 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 110.946 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.67 -39.83 91.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.31 -40.1 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -60.5 -35.26 75.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 14.6 mmm -73.21 -37.15 66.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.08 -28.0 69.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.378 179.923 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.632 HD13 ' CG2' ' A' ' 11' ' ' VAL . 82.8 mt -63.01 -36.58 76.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -38.31 75.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.26 -49.79 52.9 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.482 1.114 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.614 HD11 HG11 ' A' ' 21' ' ' VAL . 7.1 mt -60.98 -48.96 79.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' TYR . . . . . 0.581 ' CD2' ' SD ' ' A' ' 10' ' ' MET . 25.3 t80 -61.64 -44.75 96.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.961 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 1.0 OUTLIER -56.25 -56.81 16.47 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 110.287 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.552 ' O ' ' CE2' ' A' ' 65' ' ' PHE . 3.8 mtt-85 -39.83 -36.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 64' ' ' ARG . . . . . 0.563 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -77.85 -43.62 29.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.32 179.949 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.563 ' CD1' ' O ' ' A' ' 64' ' ' ARG . 10.2 p90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 6' ' ' GLU . . . . . 0.486 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -60.36 -39.8 88.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -59.35 -34.23 72.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.433 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -67.5 -51.16 54.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.63 -41.08 94.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.251 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.486 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 50.9 mtp -67.22 -46.6 73.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.443 ' CG2' HD13 ' A' ' 57' ' ' ILE . 2.1 t -56.14 -35.22 41.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' MET . . . . . 0.79 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -63.8 -9.41 14.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 0.0 110.942 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 0.5 OUTLIER -98.43 -48.04 5.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.586 HD11 ' HB2' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -39.27 156.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.817 ' O ' HD12 ' A' ' 19' ' ' LEU . 3.3 mmt180 -96.04 169.29 10.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.586 HG13 ' CD1' ' A' ' 37' ' ' LEU . 30.4 t -52.77 -46.58 51.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.94 -42.81 80.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.956 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.581 ' HB3' HD12 ' A' ' 14' ' ' LEU . 4.9 mm-40 -69.96 -43.18 72.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.817 HD12 ' O ' ' A' ' 15' ' ' ARG . 1.0 OUTLIER -64.63 -35.47 81.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -58.09 -37.06 73.77 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.264 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.485 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -67.87 -39.15 81.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.633 HD21 ' CD1' ' A' ' 60' ' ' LEU . 24.6 mt -58.39 -47.15 84.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.829 HD13 ' HD2' ' A' ' 40' ' ' LYS . 10.1 mt -76.16 -48.22 21.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.417 1.073 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.93 -46.2 84.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.129 . . . . 0.0 111.025 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.485 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 18.0 t80 -71.21 -30.26 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.78 . . . . 0.0 111.074 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -88.69 5.52 42.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 86.05 -43.45 3.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.689 ' HG3' HD21 ' A' ' 44' ' ' LEU . 5.5 mmp_? -40.47 134.83 1.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.317 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -71.15 146.23 49.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.156 . . . . 0.0 109.317 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.19 112.55 17.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 109.238 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.8 p-80 -164.2 127.36 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.599 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 131.58 -164.5 23.52 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.037 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -82.28 164.99 20.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.359 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.879 ' HG2' HD23 ' A' ' 38' ' ' LEU . 16.9 ttpt -56.3 -36.98 69.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.36 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -57.84 -43.73 86.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -45.21 82.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.928 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.586 ' CD1' HG13 ' A' ' 16' ' ' VAL . 10.7 mt -66.45 -35.96 81.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.412 1.07 . . . . 0.0 109.371 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.879 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.3 mm? -64.06 -51.67 62.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 3.7 m -58.56 -42.01 86.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.829 ' HD2' HD13 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -71.23 -43.64 66.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.397 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.411 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -55.61 -35.44 65.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.273 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.6 mt -76.27 -46.58 27.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.469 ' O ' ' N ' ' A' ' 47' ' ' ALA . 48.4 m170 -62.67 -28.38 69.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.587 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.689 HD21 ' HG3' ' A' ' 28' ' ' ARG . 0.9 OUTLIER -56.81 -40.13 75.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.433 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -66.08 -39.38 89.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -76.26 -25.23 54.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.75 11.13 13.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 73.49 114.61 0.07 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.576 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.8 OUTLIER -134.92 117.66 16.07 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -45.49 169.08 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -7.44 19.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.549 1.815 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.15 -38.62 72.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.0 t -81.43 -41.4 18.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.402 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.9 mt-30 -59.66 -38.73 82.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.258 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.39 -38.42 65.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.453 ' HG3' ' CD1' ' A' ' 60' ' ' LEU . 0.9 OUTLIER -61.66 -27.56 68.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.443 HD13 ' CG2' ' A' ' 11' ' ' VAL . 62.6 mt -60.85 -42.22 91.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 mttm -70.24 -37.84 75.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -64.06 -50.28 69.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.633 ' CD1' HD21 ' A' ' 22' ' ' LEU . 4.8 mt -65.2 -38.72 91.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' TYR . . . . . 0.459 ' HB2' HD21 ' A' ' 14' ' ' LEU . 44.3 t80 -67.42 -40.81 85.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 9.1 mtp180 -68.02 -54.39 18.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 73.1 mtt-85 -42.54 -37.33 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -96.38 43.55 1.08 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.515 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 23.3 p90 . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.8 mmt . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.554 0.216 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -173.86 -166.04 0.28 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.7 t0 -146.65 178.6 8.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 30.2 t -94.85 32.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -128.39 -45.36 1.36 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLU . . . . . 0.441 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.9 OUTLIER -63.5 -38.91 92.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mt -59.17 -42.31 90.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.18 -51.0 68.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.409 ' HA ' ' OE1' ' A' ' 9' ' ' GLN . 5.5 mm-40 -59.94 -41.23 91.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.267 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.46 ' CE ' ' HG2' ' A' ' 58' ' ' LYS . 85.7 mtp -65.56 -46.14 80.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.96 ' CG2' HD13 ' A' ' 57' ' ' ILE . 17.6 t -63.14 -36.77 77.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.639 ' HA ' HD11 ' A' ' 38' ' ' LEU . 3.0 mtt -63.74 -10.98 22.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.985 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 21.9 t -102.05 4.84 40.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.036 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.966 ' CD1' HD11 ' A' ' 22' ' ' LEU . 88.5 mt -89.18 148.44 23.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.592 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.7 ptm180 -90.49 171.25 9.55 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.331 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.677 HG13 ' CD1' ' A' ' 37' ' ' LEU . 82.7 t -52.95 -46.13 52.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -42.54 86.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.876 ' HG2' HD22 ' A' ' 60' ' ' LEU . 6.7 mt-10 -65.71 -44.83 84.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.847 HD13 HD12 ' A' ' 22' ' ' LEU . 4.3 mm? -56.56 -38.41 71.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 24' ' ' GLY . 5.0 mt-30 -58.45 -34.47 70.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.425 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -72.8 -42.92 61.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.966 HD11 ' CD1' ' A' ' 14' ' ' LEU . 29.2 mt -59.3 -46.78 87.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' GLY . 3.9 mt -75.52 -47.23 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.401 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -56.16 -44.18 88.8 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.411 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 30.8 t80 -74.0 -14.79 61.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.999 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.7 -12.36 18.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.45 -32.96 5.78 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 0.0 111.025 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.43 ' HG3' HD11 ' A' ' 44' ' ' LEU . 2.7 mmp_? -44.99 155.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.771 . . . . 0.0 110.302 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -78.45 145.09 35.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -129.27 112.18 13.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.6 t-80 -173.47 105.98 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.588 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 153.7 -169.85 32.38 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -74.36 178.82 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.858 ' HG2' HD23 ' A' ' 38' ' ' LEU . 18.7 ttpt -66.28 -45.45 80.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 19.6 t60 -57.84 -44.06 86.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.634 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -64.71 -44.03 91.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.677 ' CD1' HG13 ' A' ' 16' ' ' VAL . 41.8 mt -68.02 -44.17 77.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.858 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.4 mm? -58.48 -45.92 87.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.5 m -59.18 -37.21 76.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.435 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -69.63 -42.09 74.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.419 1.074 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.03 -41.32 82.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.1 -46.78 87.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 3.7 m170 -59.32 -29.88 67.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.478 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.8 mt -67.01 -35.96 81.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mt -67.42 -46.33 73.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.33 -27.95 61.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.16 -4.85 57.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 81.62 108.85 0.37 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -127.03 127.03 44.11 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -42.6 163.75 0.13 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -5.48 16.84 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.504 1.791 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.99 -43.8 86.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 12.1 t -73.86 -34.68 40.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -59.88 -34.53 73.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 25.8 mmm -69.45 -40.25 77.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.418 ' O ' HD12 ' A' ' 60' ' ' LEU . 1.3 tppt? -61.9 -31.9 72.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.96 HD13 ' CG2' ' A' ' 11' ' ' VAL . 88.5 mt -67.11 -38.73 81.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.344 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.46 ' HG2' ' CE ' ' A' ' 10' ' ' MET . 45.5 mttt -69.95 -42.0 73.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -67.66 -44.43 77.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.876 HD22 ' HG2' ' A' ' 18' ' ' GLU . 10.9 mt -61.25 -48.65 80.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 71.5 t80 -67.67 -39.74 84.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.5 mtp180 -54.7 -58.7 6.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 70.4 mtp180 -53.34 -21.06 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 65' ' ' PHE . 3.2 mtp180 -104.57 18.43 22.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 ptp . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.525 0.202 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.408 ' HB1' HD11 ' A' ' 7' ' ' LEU . . . -176.35 128.27 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.225 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -137.23 15.36 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.305 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.2 t 79.02 -58.87 0.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.613 1.196 . . . . 0.0 109.954 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.13 -33.88 74.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -72.83 -43.04 63.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.166 . . . . 0.0 110.257 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.408 HD11 ' HB1' ' A' ' 2' ' ' ALA . 41.5 mt -59.82 -39.79 86.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.48 ' HE3' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -60.29 -50.17 74.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -61.52 -40.9 96.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.3 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.408 ' CE ' ' HG3' ' A' ' 58' ' ' LYS . 1.1 mmm -69.6 -45.94 67.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.959 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.599 HG23 HG21 ' A' ' 57' ' ' ILE . 9.1 t -63.63 -39.18 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.254 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mmm -57.1 -36.57 70.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.974 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' SER . . . . . 0.438 ' O ' ' NH1' ' A' ' 64' ' ' ARG . 0.6 OUTLIER -66.05 -39.66 90.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 0.0 110.018 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.413 ' HB3' ' CB ' ' A' ' 18' ' ' GLU . 76.2 mt -45.43 148.87 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.22 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' HD12 ' A' ' 19' ' ' LEU . 3.8 mtp-105 -92.33 -176.95 4.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.334 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 88.8 t -59.68 -46.83 92.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.87 -41.32 82.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 -179.896 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.423 ' OE1' ' N ' ' A' ' 18' ' ' GLU . 1.8 mp0 -67.16 -46.32 74.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.461 HD12 ' O ' ' A' ' 15' ' ' ARG . 2.9 mt -62.79 -34.38 77.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -57.94 -51.13 70.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -67.02 -36.0 76.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.665 HD23 ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -57.86 -41.63 82.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.494 HD23 ' N ' ' A' ' 23' ' ' LEU . 3.1 mt -74.8 -38.21 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.38 -38.86 97.05 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.52 1.137 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.462 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.4 OUTLIER -69.43 -38.0 77.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 111.004 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.626 ' HB3' HD11 ' A' ' 44' ' ' LEU . . . -87.42 -3.73 59.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.76 -32.2 4.92 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.82 142.5 0.2 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 0.768 . . . . 0.0 110.282 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -73.8 133.88 43.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.463 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -109.73 -151.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.463 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.3 t-80 64.71 105.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.644 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 158.05 -158.3 29.02 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.26 152.35 39.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.49 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 0.1 OUTLIER -64.26 -40.51 96.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.254 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -59.72 -43.84 94.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.616 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -65.47 -47.2 76.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 16.2 mt -62.53 -36.0 81.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.49 ' CD2' ' HG2' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.82 -50.34 74.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 4.8 m -59.76 -36.14 76.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.353 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -65.57 -41.78 92.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.92 -41.4 78.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.616 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.2 mt -68.14 -43.87 77.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.077 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.1 m170 -63.63 -28.9 70.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.626 HD11 ' HB3' ' A' ' 26' ' ' ALA . 3.3 mt -63.48 -37.47 87.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.616 HD12 ' HA ' ' A' ' 42' ' ' LEU . 5.2 mt -64.89 -46.18 82.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -26.54 60.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.414 1.071 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.89 10.5 15.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.08 100.32 0.17 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.07 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.498 ' SG ' HD23 ' A' ' 45' ' ' LEU . 17.8 p -101.13 123.56 45.46 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 2.2 m -52.92 161.71 1.15 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.08 . . . . 0.0 110.048 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -25.86 11.46 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.495 1.787 . . . . 0.0 110.983 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.48 -40.95 93.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.102 . . . . 0.0 109.318 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.462 HG22 ' HD2' ' A' ' 25' ' ' TYR . 11.5 t -74.77 -29.07 22.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.772 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.7 mt-30 -59.99 -43.31 95.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.413 1.07 . . . . 0.0 110.32 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 7.0 mmm -67.3 -35.45 79.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -61.94 -27.86 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.09 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.772 HD12 ' HA ' ' A' ' 54' ' ' GLN . 52.4 mt -66.07 -39.61 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.408 ' HG3' ' CE ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -69.91 -41.88 74.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.27 -47.93 77.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.276 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.665 ' CD1' HD23 ' A' ' 22' ' ' LEU . 26.1 mt -64.9 -43.05 94.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' TYR . . . . . 0.411 ' N ' HD21 ' A' ' 14' ' ' LEU . 61.6 t80 -64.06 -38.53 91.39 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.423 1.077 . . . . 0.0 111.032 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 31.4 mtt180 -61.67 -45.39 94.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.387 1.055 . . . . 0.0 110.257 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -44.52 -49.56 9.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.438 ' NH1' ' O ' ' A' ' 13' ' ' SER . 11.2 mtp180 -44.95 -31.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 110.959 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.55 ' O ' ' HB3' ' A' ' 2' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.431 0.158 . . . . 0.0 111.075 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 1' ' ' MET . . . 74.13 139.35 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 45.9 m-20 -158.04 -45.5 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.1 t 174.36 -56.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 109.98 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.91 -32.99 70.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -68.83 -46.83 67.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -59.55 -39.03 82.66 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.555 1.16 . . . . 0.0 109.287 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -51.0 71.71 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -64.64 -44.25 91.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.605 ' HE1' ' HA ' ' A' ' 58' ' ' LYS . 2.3 mmm -60.5 -46.07 91.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.461 HG23 HD13 ' A' ' 57' ' ' ILE . 3.3 t -67.67 -37.85 79.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.248 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.29 -12.02 47.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.97 -14.22 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.17 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.449 HD21 ' N ' ' A' ' 61' ' ' TYR . 49.1 mt -67.66 159.05 30.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.584 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -83.96 -176.17 6.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 110.264 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.866 HG22 ' HG3' ' A' ' 34' ' ' LYS . 94.4 t -66.86 -46.68 84.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.57 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.3 OUTLIER -62.54 -42.7 99.7 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.947 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -60.38 -38.81 85.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.584 HD12 ' O ' ' A' ' 15' ' ' ARG . 2.0 mt -67.37 -33.69 75.75 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -63.96 -31.7 72.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.57 HG23 ' O ' ' A' ' 17' ' ' SER . 10.7 t -66.4 -46.21 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.758 HD21 HG12 ' A' ' 57' ' ' ILE . 6.1 mp -58.89 -41.42 87.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.658 HD11 ' HB3' ' A' ' 40' ' ' LYS . 2.6 mt -74.63 -40.74 61.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.89 -46.05 92.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -72.21 -25.9 61.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 0.743 . . . . 0.0 111.004 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.402 ' CB ' HD11 ' A' ' 44' ' ' LEU . . . -88.46 -11.65 45.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 93.13 -31.84 6.05 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 23.6 mmt180 -44.12 139.52 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 110.305 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -74.65 122.11 22.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.352 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 -147.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 69.95 115.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.626 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 151.21 -157.23 27.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.553 1.158 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -77.26 157.4 30.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 0.759 . . . . 0.0 110.302 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.866 ' HG3' HG22 ' A' ' 16' ' ' VAL . 3.5 tttt -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.217 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 6.5 t60 -58.07 -43.94 87.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.581 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.05 -48.48 73.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 12.7 mt -62.68 -37.83 87.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.26 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.468 ' CD2' ' HG2' ' A' ' 34' ' ' LYS . 0.4 OUTLIER -59.76 -50.18 74.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.42 1.075 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 41.1 m -68.04 -36.54 80.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.416 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.658 ' HB3' HD11 ' A' ' 23' ' ' LEU . 0.9 OUTLIER -62.04 -40.97 97.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.56 -47.76 62.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 109.208 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.412 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -60.63 -46.43 90.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.305 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.3 t-80 -59.89 -29.06 68.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.595 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.781 HD22 ' SG ' ' A' ' 49' ' ' CYS . 2.1 mt -64.81 -40.69 95.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.4 HD12 ' HA ' ' A' ' 42' ' ' LEU . 1.3 mt -66.55 -46.68 75.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.08 -29.24 66.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -82.42 -0.11 44.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 114.01 0.64 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.465 1.103 . . . . 0.0 110.947 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.781 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.8 OUTLIER -134.1 118.99 18.35 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 179.916 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -41.05 160.7 0.13 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -4.43 15.39 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.466 1.772 . . . . 0.0 111.002 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.89 -41.69 74.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.448 HG12 ' HG ' ' A' ' 22' ' ' LEU . 3.2 t -72.84 -29.99 31.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.588 ' HA ' HD12 ' A' ' 57' ' ' ILE . 18.2 mt-30 -61.41 -38.73 88.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.403 1.064 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.6 mmt -69.03 -36.16 77.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.123 . . . . 0.0 110.976 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.6 tppt? -65.07 -28.05 69.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.758 HG12 HD21 ' A' ' 22' ' ' LEU . 91.4 mt -65.86 -36.02 76.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.605 ' HA ' ' HE1' ' A' ' 10' ' ' MET . 28.2 mttp -67.69 -44.97 76.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -44.1 90.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 110.276 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 17.6 mt -63.56 -47.72 80.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.233 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' TYR . . . . . 0.449 ' N ' HD21 ' A' ' 14' ' ' LEU . 43.4 t80 -66.73 -41.11 88.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 111.029 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.2 mtt180 -55.12 -55.56 29.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -41.06 -40.07 1.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.25 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.75 -30.18 20.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.46 1.1 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.445 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 111.057 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.518 0.199 . . . . 0.0 110.952 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.557 ' HB2' ' NZ ' ' A' ' 58' ' ' LYS . . . -47.05 140.63 4.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -163.65 -43.97 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.086 . . . . 0.0 109.375 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.2 t 172.42 -55.75 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.043 . . . . 0.0 109.984 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.22 -30.52 71.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 109.234 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -73.0 -45.75 56.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.71 -38.79 92.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.461 ' HD3' HD13 ' A' ' 42' ' ' LEU . 0.5 OUTLIER -63.58 -48.35 77.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.098 . . . . 0.0 109.37 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -59.95 -44.58 94.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 110.286 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 76.5 mtp -70.08 -43.36 71.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.622 HG23 HG21 ' A' ' 57' ' ' ILE . 4.0 t -61.34 -36.82 75.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.64 -28.64 63.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 t -73.49 -20.62 60.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.462 HD12 ' HA ' ' A' ' 11' ' ' VAL . 92.7 mt -64.79 158.91 23.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.814 ' O ' HD12 ' A' ' 19' ' ' LEU . 16.2 mmt85 -88.28 -179.35 6.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.534 HG22 ' HG3' ' A' ' 34' ' ' LYS . 67.7 t -63.2 -45.47 98.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.531 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -61.48 -42.78 99.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -63.25 -46.96 84.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.911 ' O ' HD22 ' A' ' 23' ' ' LEU . 1.4 mt -58.43 -33.61 69.88 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.538 1.148 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 mm100 -63.28 -31.6 72.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.531 HG23 ' O ' ' A' ' 17' ' ' SER . 4.0 t -71.5 -36.21 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.231 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.52 HD21 ' CD1' ' A' ' 60' ' ' LEU . 4.1 mt -58.97 -44.67 91.57 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.911 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.12 -45.23 42.39 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.34 -46.07 87.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.12 . . . . 0.0 110.971 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.743 ' CD2' HG22 ' A' ' 53' ' ' VAL . 5.3 t80 -70.98 -15.04 62.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 0.73 . . . . 0.0 110.993 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -104.27 8.94 36.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 59.05 29.09 64.75 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.443 1.089 . . . . 0.0 110.988 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.5 mmt180 -100.6 161.53 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 0.793 . . . . 0.0 110.356 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.0 t30 -72.42 133.62 44.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 109.283 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.464 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -136.39 102.09 4.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.86 87.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.633 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.75 -159.17 21.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.26 160.72 24.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 110.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.534 ' HG3' HG22 ' A' ' 16' ' ' VAL . 5.5 ttmt -55.21 -42.54 73.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 4.0 t-80 -57.84 -44.15 86.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.605 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -66.58 -46.18 76.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.267 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.443 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.2 mt -63.96 -36.49 84.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.431 1.082 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' A' ' 38' ' ' LEU . 0.2 OUTLIER -58.81 -36.98 75.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -69.42 -37.81 77.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.444 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.5 mtmm -62.43 -36.53 82.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.53 ' HB1' ' CG1' ' A' ' 11' ' ' VAL . . . -65.79 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.566 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.1 OUTLIER -67.18 -47.77 69.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.492 ' O ' ' CB ' ' A' ' 47' ' ' ALA . 1.1 m170 -59.74 -28.76 67.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.618 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.552 HD22 ' SG ' ' A' ' 49' ' ' CYS . 3.9 mt -64.42 -43.43 94.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.142 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.42 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.2 mt -71.44 -48.31 50.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mtpt -62.66 -32.51 73.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 43' ' ' HIS . . . -84.94 7.68 20.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.0 95.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.552 ' SG ' HD22 ' A' ' 44' ' ' LEU . 1.8 t -99.83 141.09 33.11 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.46 160.34 0.46 Allowed Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -12.98 21.67 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.57 1.826 . . . . 0.0 111.013 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -68.64 -40.32 80.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.743 HG22 ' CD2' ' A' ' 25' ' ' TYR . 21.7 t -74.16 -30.12 26.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.857 ' HA ' HD12 ' A' ' 57' ' ' ILE . 22.0 mt-30 -60.0 -36.98 78.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 21.3 mmt -73.03 -35.53 66.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.961 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.99 -27.81 69.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.857 HD12 ' HA ' ' A' ' 54' ' ' GLN . 35.6 mt -64.2 -42.03 94.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.557 ' NZ ' ' HB2' ' A' ' 2' ' ' ALA . 3.2 mttp -69.98 -38.61 76.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -68.92 -49.95 53.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.277 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.52 ' CD1' HD21 ' A' ' 22' ' ' LEU . 12.3 mt -59.15 -43.76 92.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 44.3 t80 -70.01 -43.7 70.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -56.45 -53.82 53.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 51.0 mtt-85 -43.56 -51.57 6.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.606 1.191 . . . . 0.0 110.252 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.412 ' NH1' ' CZ ' ' A' ' 15' ' ' ARG . 0.6 OUTLIER -53.45 -33.02 52.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 111.002 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.3 mtp . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.509 0.195 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.555 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -91.11 142.41 27.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.557 1.16 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -156.73 -45.64 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.373 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.5 t 176.8 -58.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.16 -36.99 66.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.64 -39.1 67.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.555 HD21 ' HB1' ' A' ' 2' ' ' ALA . 2.8 mm? -62.82 -38.83 92.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.499 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -62.27 -40.66 96.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -69.51 -41.97 75.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 71.6 mtp -70.98 -45.78 63.47 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.442 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 3.4 t -61.66 -36.59 74.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.718 ' HA ' HD11 ' A' ' 38' ' ' LEU . 3.8 mmm -65.48 -9.46 26.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 t -103.39 5.4 37.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 11' ' ' VAL . 79.5 mt -90.21 148.43 22.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.244 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.483 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.6 mmm180 -94.05 175.35 6.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.538 HG13 ' CD1' ' A' ' 37' ' ' LEU . 58.3 t -54.8 -40.23 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.13 -40.27 95.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.189 . . . . 0.0 110.007 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -71.58 -44.27 64.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.483 HD23 ' O ' ' A' ' 15' ' ' ARG . 3.7 mm? -57.23 -35.07 69.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.354 179.909 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -57.65 -48.09 80.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.439 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -70.19 -37.23 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.25 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.521 HD23 ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -58.37 -47.48 83.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.434 ' CD1' ' O ' ' A' ' 29' ' ' ASN . 6.3 mt -76.22 -46.76 26.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.17 -46.27 86.0 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.439 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 28.7 t80 -67.12 -17.79 65.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 0.77 . . . . 0.0 110.995 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -103.91 -5.25 22.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.34 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 90.2 -34.05 4.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.126 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -44.42 155.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.503 0.767 . . . . 0.0 110.234 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASN . . . . . 0.434 ' O ' ' CD1' ' A' ' 23' ' ' LEU . 28.1 t-20 -80.45 144.77 32.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.62 -152.94 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 72.59 116.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.657 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.47 -164.21 28.08 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -71.19 163.3 27.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.771 ' HG2' HD23 ' A' ' 38' ' ' LEU . 18.1 ttpt -67.89 -45.21 75.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 7.0 t-80 -58.21 -44.22 88.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -64.72 -43.9 91.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.386 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.538 ' CD1' HG13 ' A' ' 16' ' ' VAL . 13.6 mt -68.17 -43.26 78.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.771 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.1 mm? -58.64 -43.95 89.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.2 m -59.49 -38.41 80.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.6 mtmt -72.11 -38.12 69.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.405 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -68.64 -41.26 79.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.499 HD13 ' HG2' ' A' ' 8' ' ' LYS . 1.3 mt -66.2 -44.36 84.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.431 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.0 t-80 -62.78 -28.96 70.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.577 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.521 ' HA ' HD23 ' A' ' 44' ' ' LEU . 2.9 mt -64.15 -33.74 76.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.439 HD12 ' HA ' ' A' ' 42' ' ' LEU . 0.8 OUTLIER -66.67 -45.11 79.96 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.579 1.174 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -77.28 -26.22 52.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.93 8.69 19.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.55 122.24 0.23 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.433 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.1 OUTLIER -142.02 118.64 11.01 Favored 'General case' 0 C--N 1.326 -0.435 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -44.43 163.24 0.19 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -9.12 20.6 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.488 1.783 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.3 -40.8 86.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.377 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.4 t -70.41 -35.71 63.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.443 1.09 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.873 ' HA ' HD12 ' A' ' 57' ' ' ILE . 46.4 mt-30 -59.94 -37.5 79.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 110.238 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.5 mmt -66.96 -38.85 86.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.0 111.045 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.11 -29.14 69.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.873 HD12 ' HA ' ' A' ' 54' ' ' GLN . 59.2 mt -65.87 -36.78 78.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.78 -42.57 73.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.415 1.072 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -65.17 -49.64 69.03 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 110.357 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.521 ' CD1' HD23 ' A' ' 22' ' ' LEU . 13.0 mt -60.63 -49.51 77.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 86.2 t80 -58.07 -43.86 87.21 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.497 1.123 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 65' ' ' PHE . 14.1 mtp180 -62.54 -54.51 38.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -39.4 -35.82 0.31 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.311 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 65' ' ' PHE . 7.5 mtp180 -80.38 -43.55 20.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 111.046 -179.898 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.5 ptp . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.496 0.189 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.588 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -151.67 141.23 21.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.212 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -150.79 -46.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.2 t 173.9 -46.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.47 1.106 . . . . 0.0 110.052 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -64.89 -37.05 86.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -73.01 -40.49 65.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.588 HD21 ' HB1' ' A' ' 2' ' ' ALA . 2.4 mm? -59.98 -38.27 82.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.72 -36.75 73.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -66.46 -44.26 83.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 110.348 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.482 ' HE1' HG22 ' A' ' 57' ' ' ILE . 55.2 mtp -71.48 -43.76 66.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.941 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.483 HG22 HD11 ' A' ' 22' ' ' LEU . 2.8 t -63.58 -36.61 77.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -12.36 18.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.593 1.183 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -101.77 -38.61 7.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 110.019 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.418 HD21 ' N ' ' A' ' 61' ' ' TYR . 76.0 mt -43.26 153.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.699 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -86.71 -170.79 3.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.307 179.939 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.593 HG13 ' CD1' ' A' ' 37' ' ' LEU . 14.7 t -68.45 -47.47 77.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.694 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.7 OUTLIER -60.31 -42.85 96.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.089 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -63.36 -41.43 98.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.897 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.9 mt -66.67 -33.75 76.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.3 mt-30 -62.94 -31.87 73.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.083 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.694 HG23 ' O ' ' A' ' 17' ' ' SER . 4.0 t -70.58 -37.04 68.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.581 HD11 HG12 ' A' ' 57' ' ' ILE . 1.9 mt -58.88 -45.87 89.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.897 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.33 -43.99 47.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.348 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.37 -46.27 94.14 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 8.2 t80 -67.04 -15.11 63.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.5 -9.45 21.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 94.96 -26.17 20.18 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.566 1.166 . . . . 0.0 110.939 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 26.5 mmt85 -51.59 158.7 0.87 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.462 0.743 . . . . 0.0 110.226 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -84.16 137.03 33.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.58 102.98 9.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -165.97 92.98 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.612 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.19 -162.42 29.88 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.1 168.7 13.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 110.272 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.641 ' HG3' HD13 ' A' ' 38' ' ' LEU . 4.2 tppp? -55.88 -45.45 78.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.25 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 29.8 t60 -59.65 -44.06 93.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.612 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.7 mt-10 -65.75 -46.72 77.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.593 ' CD1' HG13 ' A' ' 16' ' ' VAL . 30.9 mt -62.18 -38.33 88.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.641 HD13 ' HG3' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -59.73 -44.86 93.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.9 m -59.56 -36.28 75.9 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 12.8 mttm -67.99 -42.99 79.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 1.185 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.563 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -69.06 -37.29 78.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.45 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.7 OUTLIER -70.61 -46.47 63.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.473 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.1 m170 -65.29 -27.94 68.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.572 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.519 ' HA ' HD23 ' A' ' 44' ' ' LEU . 4.5 mt -56.84 -44.4 82.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.231 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.563 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.3 mp -66.94 -48.63 67.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.4 ttpt -63.69 -26.71 68.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.23 0.38 36.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.13 75.95 0.5 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.701 ' SG ' HG21 ' A' ' 53' ' ' VAL . 0.8 OUTLIER -93.2 135.29 34.53 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.16 165.46 0.18 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.999 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 -6.51 18.18 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.412 1.743 . . . . 0.0 111.057 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.81 -42.78 73.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.701 HG21 ' SG ' ' A' ' 49' ' ' CYS . 15.6 t -67.99 -37.21 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.44 ' HA ' HD12 ' A' ' 57' ' ' ILE . 53.8 mt-30 -60.01 -34.46 73.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 18.7 mmm -70.97 -39.36 72.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.944 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.6 tppt? -61.95 -30.12 70.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.581 HG12 HD11 ' A' ' 22' ' ' LEU . 97.3 mt -65.01 -35.91 76.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.43 ' HA ' ' HE3' ' A' ' 10' ' ' MET . 1.7 mtpm? -67.84 -39.64 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.42 ' OE2' ' N ' ' A' ' 59' ' ' GLU . 2.4 mm-40 -69.37 -49.69 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.441 ' CD1' HD21 ' A' ' 22' ' ' LEU . 11.4 mt -57.65 -46.19 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' TYR . . . . . 0.418 ' N ' HD21 ' A' ' 14' ' ' LEU . 81.0 t80 -69.98 -35.07 74.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.999 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -30.34 69.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.5 mtt180 -69.05 -31.3 69.98 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.462 1.101 . . . . 0.0 110.361 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 3.8 mtp85 -65.34 -17.36 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 110.313 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.476 0.179 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.524 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -66.88 115.68 6.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 4' ' ' SER . 44.9 t0 -118.88 17.92 13.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.4 t 84.61 -58.94 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.028 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -62.52 -23.08 66.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLU . . . . . 0.42 ' HA ' ' OE1' ' A' ' 6' ' ' GLU . 6.0 tp10 -71.81 -39.88 69.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.524 HD21 ' HB1' ' A' ' 2' ' ' ALA . 2.6 mm? -59.64 -37.27 78.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.633 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -61.53 -48.59 80.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 109.222 -179.947 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -42.68 97.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.438 1.086 . . . . 0.0 110.226 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.493 ' HB3' ' HE2' ' A' ' 10' ' ' MET . 40.4 mtp -68.02 -46.45 71.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.407 1.067 . . . . 0.0 110.953 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.443 HG23 HG21 ' A' ' 57' ' ' ILE . 2.4 t -57.19 -36.34 51.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.244 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.17 -15.68 6.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.944 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 37.6 t -91.3 -43.25 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 0.0 109.975 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.788 HD12 ' HB3' ' A' ' 18' ' ' GLU . 0.2 OUTLIER -40.96 157.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.56 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.85 -172.55 2.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.223 -179.911 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.561 HG13 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -68.04 -46.76 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.93 -39.01 76.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.054 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.788 ' HB3' HD12 ' A' ' 14' ' ' LEU . 1.3 mp0 -71.89 -47.31 53.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.915 ' O ' HD22 ' A' ' 23' ' ' LEU . 5.4 mt -58.6 -38.75 78.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.254 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -59.99 -43.85 94.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.411 HG12 ' O ' ' A' ' 18' ' ' GLU . 0.4 OUTLIER -59.76 -39.04 78.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.614 HD21 ' CD1' ' A' ' 60' ' ' LEU . 32.8 mt -58.05 -46.2 85.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.915 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -74.52 -47.7 31.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.53 -46.06 88.78 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.46 1.1 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 18.0 t80 -69.75 -23.76 63.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 0.803 . . . . 0.0 110.963 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.417 ' HB3' HD11 ' A' ' 44' ' ' LEU . . . -95.85 -4.59 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.419 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 89.27 -21.26 29.23 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 110.993 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.626 ' CD ' HD21 ' A' ' 44' ' ' LEU . 7.0 mpt_? -50.87 153.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 0.726 . . . . 0.0 110.215 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -78.31 139.52 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.62 108.45 9.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -176.32 82.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.579 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -175.97 -162.98 27.88 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.479 1.112 . . . . 0.0 111.067 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -82.42 166.31 19.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.399 0.705 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.631 ' HG3' HD13 ' A' ' 38' ' ' LEU . 3.2 tppp? -53.43 -45.08 69.31 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 t60 -59.99 -44.08 94.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.643 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -66.44 -42.87 87.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.561 ' CD1' HG13 ' A' ' 16' ' ' VAL . 30.7 mt -66.04 -39.15 89.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.631 HD13 ' HG3' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.83 -43.79 90.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.3 m -62.39 -35.93 80.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.345 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.2 mttm -65.82 -42.98 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -44.46 76.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.232 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.518 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.3 mt -65.61 -46.32 79.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.5 t-80 -61.85 -28.54 69.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.626 HD21 ' CD ' ' A' ' 28' ' ' ARG . 3.8 mt -60.26 -41.27 92.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.633 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.1 mt -64.13 -49.31 72.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.274 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -23.28 63.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.78 10.76 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 74.88 92.1 0.17 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.2 p -107.2 126.25 52.17 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.53 171.54 0.78 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -13.01 21.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.549 1.815 . . . . 0.0 111.012 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.41 -38.46 74.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.589 1.181 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.69 -37.88 21.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.787 ' HA ' HD12 ' A' ' 57' ' ' ILE . 76.7 mt-30 -59.73 -46.16 89.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 1.074 . . . . 0.0 110.292 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.9 mmt -67.3 -33.59 75.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.4 tppt? -61.9 -27.73 69.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.787 HD12 ' HA ' ' A' ' 54' ' ' GLN . 44.9 mt -64.11 -40.74 90.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -64.22 -40.06 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -70.5 -48.39 55.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.614 ' CD1' HD21 ' A' ' 22' ' ' LEU . 14.2 mt -64.96 -41.09 95.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' TYR . . . . . 0.501 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 89.1 t80 -67.94 -32.29 72.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.564 ' HA ' ' CD2' ' A' ' 65' ' ' PHE . 1.3 mtp85 -76.45 -53.54 7.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -49.62 -25.49 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.2 -33.02 73.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.264 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 62' ' ' ARG . 33.8 m-85 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.501 ' O ' ' HB3' ' A' ' 2' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.489 0.185 . . . . 0.0 111.059 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.522 ' HB1' HD11 ' A' ' 7' ' ' LEU . . . 72.06 108.09 0.07 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 4' ' ' SER . 31.4 t70 -126.09 17.99 7.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.477 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 1.7 t 84.68 -59.11 0.1 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 109.959 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.33 -35.0 78.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -71.47 -42.7 67.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.522 HD11 ' HB1' ' A' ' 2' ' ' ALA . 73.5 mt -59.91 -39.98 87.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.422 1.076 . . . . 0.0 109.308 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.554 ' HE2' HD22 ' A' ' 45' ' ' LEU . 0.1 OUTLIER -71.49 -39.64 70.74 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -44.55 92.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.0 mtm -71.46 -43.4 66.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.438 1.086 . . . . 0.0 110.98 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.454 HG22 HD21 ' A' ' 22' ' ' LEU . 2.5 t -65.36 -42.52 93.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.26 -29.42 58.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.81 -39.38 30.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 0.0 110.022 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.44 HD22 ' HB3' ' A' ' 60' ' ' LEU . 42.9 mt -40.35 154.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -87.53 176.65 7.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.327 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.829 ' HA ' HD12 ' A' ' 19' ' ' LEU . 5.4 t -57.95 -44.35 86.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.522 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -62.26 -42.88 99.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.53 ' HG3' HD22 ' A' ' 60' ' ' LEU . 1.3 mp0 -63.09 -34.95 78.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.829 HD12 ' HA ' ' A' ' 16' ' ' VAL . 3.8 mt -67.9 -33.63 75.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.24 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -65.06 -31.8 73.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.522 HG23 ' O ' ' A' ' 17' ' ' SER . 7.0 t -66.94 -39.48 83.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.454 HD21 HG22 ' A' ' 11' ' ' VAL . 2.2 mp -58.54 -46.58 86.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.251 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.61 HD22 ' O ' ' A' ' 19' ' ' LEU . 1.4 mm? -75.38 -42.91 52.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.92 -46.33 94.3 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.52 1.138 . . . . 0.0 111.053 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -76.68 -12.31 59.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 111.065 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.28 16.08 23.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 48.06 52.74 16.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 10.6 mmp_? -122.28 170.82 9.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 110.378 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 6.6 t-20 -85.56 126.67 34.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.429 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 1.2 pttt -124.96 101.21 6.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.15 94.28 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.617 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.74 -165.71 37.67 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 47.9 mtt85 -81.06 168.96 18.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 0.801 . . . . 0.0 110.28 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.842 ' HG3' HD23 ' A' ' 38' ' ' LEU . 3.1 tppt? -55.31 -40.95 71.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.2 t60 -57.86 -44.16 86.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.647 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -65.73 -45.83 81.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.265 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.464 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.7 mt -66.06 -37.79 86.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.842 HD23 ' HG3' ' A' ' 34' ' ' LYS . 1.1 mm? -58.73 -51.09 71.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 8.7 m -63.03 -36.11 82.47 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.466 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -64.87 -43.23 93.64 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.05 -42.72 72.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.5 HD22 ' CG ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -65.29 -47.11 77.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' ALA . 59.1 t-80 -60.03 -28.72 67.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.598 1.186 . . . . 0.0 109.556 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.591 HD22 ' SG ' ' A' ' 49' ' ' CYS . 3.0 mt -59.83 -44.1 94.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.554 HD22 ' HE2' ' A' ' 8' ' ' LYS . 5.7 mp -62.02 -51.71 66.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.09 -28.05 69.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.91 -10.34 59.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.67 -72.88 0.21 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.591 ' SG ' HD22 ' A' ' 44' ' ' LEU . 7.3 t 62.88 141.32 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.21 164.61 17.44 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.443 1.089 . . . . 0.0 110.04 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -16.54 20.11 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.521 1.801 . . . . 0.0 110.976 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.3 -37.87 86.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 94.8 t -70.68 -38.22 72.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.797 ' HA ' HD12 ' A' ' 57' ' ' ILE . 37.3 mt-30 -59.95 -41.81 92.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 4.0 mmt -69.57 -35.1 75.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 111.023 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.41 ' HA ' ' HG2' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -61.72 -28.09 69.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.797 HD12 ' HA ' ' A' ' 54' ' ' GLN . 46.9 mt -64.6 -44.34 96.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 109.301 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -58.32 -35.21 71.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.41 ' HG2' ' HA ' ' A' ' 56' ' ' LYS . 2.8 mm-40 -73.23 -50.34 22.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.147 . . . . 0.0 110.34 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.53 HD22 ' HG3' ' A' ' 18' ' ' GLU . 8.1 mt -59.69 -42.14 92.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.422 1.076 . . . . 0.0 109.31 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 62.0 t80 -68.88 -37.5 79.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.617 ' NH2' ' CZ ' ' A' ' 65' ' ' PHE . 0.8 OUTLIER -66.78 -52.89 38.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -44.69 -43.93 8.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 65' ' ' PHE . 9.8 mtp180 -54.73 -34.2 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.617 ' CZ ' ' NH2' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.571 0.224 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -144.7 123.55 12.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.404 1.065 . . . . 0.0 109.381 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.435 ' O ' ' CB ' ' A' ' 4' ' ' SER . 0.2 OUTLIER -130.17 -45.64 1.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.34 -179.943 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.435 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.3 t 164.61 -59.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.113 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.42 -26.77 68.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -72.91 -43.21 62.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.333 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 71.0 mt -63.3 -38.78 92.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.38 -42.36 79.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -63.34 -44.53 94.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 mtm -70.39 -40.79 73.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.549 HG23 HG21 ' A' ' 57' ' ' ILE . 2.7 t -65.87 -36.42 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.415 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.15 -12.28 18.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -101.38 -14.27 17.65 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 110.007 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.591 ' CD1' HD11 ' A' ' 22' ' ' LEU . 38.0 mt -61.71 158.94 14.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.554 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -95.54 165.27 12.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.312 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.855 HG13 ' CD1' ' A' ' 37' ' ' LEU . 77.2 t -53.0 -47.32 54.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.074 . . . . 0.0 109.315 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -34.44 71.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.939 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.475 ' CD ' HD22 ' A' ' 60' ' ' LEU . 4.3 mm-40 -72.02 -43.35 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.942 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.4 mm? -56.59 -39.69 73.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -57.86 -38.85 76.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 110.35 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.476 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -65.69 -41.2 89.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.835 HD12 HD13 ' A' ' 19' ' ' LEU . 33.6 mt -58.55 -46.45 86.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.321 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.942 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -74.19 -39.57 63.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -57.8 -35.47 75.0 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -73.38 -38.94 65.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 0.717 . . . . 0.0 111.018 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -92.18 20.07 6.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 109.261 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 42.54 59.97 2.97 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.453 1.096 . . . . 0.0 110.938 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -121.28 171.14 8.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 0.794 . . . . 0.0 110.306 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -77.2 133.66 38.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.431 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.0 -153.98 0.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.431 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.0 m-70 62.41 112.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.611 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 154.08 -163.61 31.05 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.4 mpt_? -67.88 159.3 30.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 0.789 . . . . 0.0 110.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.765 ' HG2' HD23 ' A' ' 38' ' ' LEU . 0.4 OUTLIER -66.94 -45.15 78.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.396 1.06 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 31.9 t60 -57.44 -44.49 84.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -67.49 -41.64 84.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.855 ' CD1' HG13 ' A' ' 16' ' ' VAL . 16.4 mt -68.36 -40.64 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.765 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.0 OUTLIER -58.43 -39.3 79.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 26.8 m -61.82 -36.07 80.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 10.5 mttm -68.09 -43.21 79.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.609 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -67.53 -41.12 84.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.461 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -64.58 -46.52 82.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.453 1.096 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.456 ' O ' ' N ' ' A' ' 47' ' ' ALA . 2.3 m-70 -66.89 -28.27 68.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.576 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.52 ' HA ' HD23 ' A' ' 44' ' ' LEU . 4.4 mt -56.72 -42.25 78.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 1.085 . . . . 0.0 109.281 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.57 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.3 mp -63.84 -37.55 87.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -76.61 -30.77 57.08 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.486 1.116 . . . . 0.0 109.303 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.48 8.74 17.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.92 113.63 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.572 1.17 . . . . 0.0 110.986 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -124.27 128.37 49.05 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.87 168.24 0.35 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.978 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -16.2 20.24 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.519 1.8 . . . . 0.0 110.981 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.78 91.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.9 t -74.89 -36.68 39.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.591 ' HA ' HD12 ' A' ' 57' ' ' ILE . 63.5 mt-30 -60.67 -34.24 74.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.1 mmt -71.54 -37.81 71.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -28.81 69.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.591 HD12 ' HA ' ' A' ' 54' ' ' GLN . 94.3 mt -63.93 -39.8 86.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -70.18 -42.63 72.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.15 -49.56 71.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.145 . . . . 0.0 110.331 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.498 ' CD1' HD21 ' A' ' 22' ' ' LEU . 10.8 mt -56.99 -49.97 74.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -66.33 -43.11 87.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.8 mtp180 -63.47 -52.35 61.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 29.2 mtt-85 -44.61 -51.44 9.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.5 -29.99 38.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 111.042 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.53 0.205 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -44.83 137.42 4.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -163.38 -44.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 2.4 t 171.43 -55.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -64.79 -35.09 79.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -69.24 -43.87 73.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 110.335 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.685 HD23 HD12 ' A' ' 57' ' ' ILE . 1.3 mp -59.45 -43.12 93.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.232 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.0 OUTLIER -63.4 -47.95 79.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.99 -42.18 89.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.493 1.12 . . . . 0.0 110.33 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -71.49 -45.94 61.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.435 1.084 . . . . 0.0 111.046 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.705 ' HA ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -66.06 -36.63 77.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.485 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.65 -18.56 62.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.435 1.084 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -94.56 -39.14 10.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.705 HD12 ' HA ' ' A' ' 11' ' ' VAL . 83.4 mt -41.69 152.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.413 ' HG2' ' CG ' ' A' ' 18' ' ' GLU . 4.9 ptt180 -85.09 167.53 15.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 72.6 t -52.92 -46.13 52.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.256 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.595 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.3 OUTLIER -59.63 -37.02 77.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.156 . . . . 0.0 109.971 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.413 ' CG ' ' HG2' ' A' ' 15' ' ' ARG . 40.2 mt-10 -70.75 -39.52 73.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.46 HD13 ' CD2' ' A' ' 38' ' ' LEU . 2.6 mt -66.37 -33.23 75.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -62.24 -31.57 72.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.595 HG23 ' O ' ' A' ' 17' ' ' SER . 3.8 t -72.24 -38.36 61.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.539 HD21 ' CD1' ' A' ' 60' ' ' LEU . 15.2 mt -58.97 -46.41 88.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.9 mt -75.4 -45.47 38.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.22 -46.2 86.48 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -67.68 -36.3 80.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 0.754 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -82.95 -6.19 59.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 91.62 -32.07 5.49 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.588 1.18 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 32.3 mmt180 -41.14 142.69 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 0.796 . . . . 0.0 110.315 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 54.9 t30 -74.47 126.95 31.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -103.83 99.25 9.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.254 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.2 t-80 -158.57 134.29 8.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.564 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 125.78 -162.48 20.0 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.443 1.09 . . . . 0.0 110.947 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.87 172.32 13.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 0.79 . . . . 0.0 110.284 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.88 ' HG2' HD23 ' A' ' 38' ' ' LEU . 1.6 ttpt -63.62 -40.13 96.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.241 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -58.4 -38.2 76.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.496 1.123 . . . . 0.0 109.524 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.04 -46.25 68.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.285 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.8 mt -66.98 -39.75 87.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.88 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.4 mm? -58.88 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.1 m -60.77 -38.33 84.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.333 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -67.04 -40.82 87.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.44 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -63.47 -43.9 95.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.634 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.3 mt -66.09 -47.22 74.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.1 t-80 -59.36 -29.02 67.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.638 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.475 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.0 mt -63.56 -41.18 98.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.529 HD13 ' HE2' ' A' ' 8' ' ' LYS . 0.7 OUTLIER -66.22 -31.4 72.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.74 -24.87 28.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -87.46 10.97 15.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.22 93.39 0.2 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.418 1.074 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.8 p -98.28 126.94 43.98 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -55.0 164.38 1.24 Allowed Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.467 1.105 . . . . 0.0 109.969 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -16.83 19.99 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.46 1.768 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.22 -38.12 75.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.4 t -76.15 -34.85 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.42 ' HG2' HD21 ' A' ' 7' ' ' LEU . 29.5 mt-30 -59.73 -37.85 80.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.4 mmm -72.05 -35.12 69.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -28.81 69.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.685 HD12 HD23 ' A' ' 7' ' ' LEU . 92.1 mt -68.03 -39.03 80.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.238 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -70.19 -36.83 74.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -71.57 -49.52 39.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.539 ' CD1' HD21 ' A' ' 22' ' ' LEU . 12.8 mt -58.33 -45.38 88.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 56.9 t80 -68.64 -34.46 75.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 110.98 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.566 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 4.6 mtp180 -69.57 -51.48 34.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.3 mtp180 -48.67 -28.57 3.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.439 ' NH1' ' HB3' ' A' ' 64' ' ' ARG . 8.1 mtm105 -62.03 -25.32 67.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 111.004 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.529 0.204 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -176.79 146.37 0.55 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.143 . . . . 0.0 109.344 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -166.86 -43.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 2.0 t 168.28 -53.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.981 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.06 -34.28 77.24 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -73.05 -39.03 66.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 110.315 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.885 HD23 ' CD1' ' A' ' 57' ' ' ILE . 0.3 OUTLIER -61.22 -39.93 92.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.795 ' HE2' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -63.89 -41.34 97.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -68.52 -44.67 74.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 mmm -68.7 -45.3 71.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.589 1.18 . . . . 0.0 111.021 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.701 ' CG2' HD13 ' A' ' 57' ' ' ILE . 12.4 t -62.18 -36.48 74.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.383 1.052 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -12.61 17.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.978 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -98.6 -4.77 33.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.717 ' CD1' HD11 ' A' ' 22' ' ' LEU . 98.1 mt -75.51 151.59 37.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.354 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.631 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.6 OUTLIER -86.13 167.97 14.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 1.182 . . . . 0.0 110.346 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.658 HG13 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -53.24 -47.3 56.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.07 -42.33 94.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.572 1.17 . . . . 0.0 110.025 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.653 ' HG2' HD22 ' A' ' 60' ' ' LEU . 7.0 mt-10 -60.93 -43.31 98.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.917 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.4 mm? -56.69 -41.1 76.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -58.32 -45.0 88.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.428 HG11 HD21 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -59.22 -39.94 79.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.717 HD11 ' CD1' ' A' ' 14' ' ' LEU . 24.8 mt -58.27 -46.75 85.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.917 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -73.86 -36.86 64.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.447 1.092 . . . . 0.0 109.326 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -62.92 -27.21 69.9 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.524 1.14 . . . . 0.0 110.958 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.526 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.1 OUTLIER -77.28 -38.9 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.795 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -91.94 14.93 14.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 51.29 58.89 8.99 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.452 1.095 . . . . 0.0 111.054 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 74.4 mmt-85 -124.6 165.19 18.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 0.0 110.312 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -71.56 136.44 47.46 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.92 112.74 10.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 176.52 120.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.581 1.176 . . . . 0.0 109.669 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.92 -168.74 27.49 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.573 1.171 . . . . 0.0 110.954 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 10.5 mtp180 -72.16 169.09 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.311 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.483 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -60.62 -45.22 94.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.953 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 35' ' ' HIS . . . . . 0.62 ' CE1' ' HG2' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -57.66 -44.52 85.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.608 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLU . . . . . 0.62 ' HG2' ' CE1' ' A' ' 35' ' ' HIS . 14.9 mt-10 -67.63 -41.54 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.326 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.658 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.9 mt -68.15 -39.91 82.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.61 HD13 HD11 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -58.34 -40.0 80.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.934 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 7.9 m -59.35 -40.73 87.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.461 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.46 94.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.148 . . . . 0.0 109.352 179.929 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.609 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -70.36 -39.45 74.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.442 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -67.35 -46.31 73.76 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.455 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.6 t-160 -65.14 -28.12 69.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.625 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.502 ' HA ' HD23 ' A' ' 44' ' ' LEU . 5.8 mt -57.22 -43.72 83.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.795 HD13 ' HE2' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -61.71 -50.36 72.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -65.3 -30.87 71.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.55 1.74 40.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 70.19 110.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.403 1.064 . . . . 0.0 110.962 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.654 ' SG ' HG21 ' A' ' 53' ' ' VAL . 3.9 t -119.42 138.63 52.98 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.73 168.86 0.3 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.056 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -19.0 18.44 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.433 1.754 . . . . 0.0 111.044 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.6 -38.84 92.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.654 HG21 ' SG ' ' A' ' 49' ' ' CYS . 3.6 t -75.58 -38.42 38.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -59.83 -36.53 77.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 8.2 mmt -73.03 -35.74 66.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.431 ' CE ' ' HB2' ' A' ' 59' ' ' GLU . 0.0 OUTLIER -61.84 -29.47 70.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.885 ' CD1' HD23 ' A' ' 7' ' ' LEU . 97.9 mt -63.8 -41.0 91.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.224 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -70.14 -37.02 75.16 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.431 ' HB2' ' CE ' ' A' ' 56' ' ' LYS . 1.9 mm-40 -67.93 -50.0 58.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.383 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.673 ' CD1' HD21 ' A' ' 22' ' ' LEU . 10.1 mt -59.65 -47.17 86.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 49.3 t80 -65.81 -30.61 71.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.4 1.062 . . . . 0.0 110.97 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.605 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.9 OUTLIER -76.31 -51.38 12.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 91.7 mtt180 -54.09 -24.14 16.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 110.26 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.429 ' NH1' ' HB3' ' A' ' 64' ' ' ARG . 0.9 OUTLIER -66.2 -23.61 66.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.325 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.605 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.6 ttp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.532 0.206 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -110.51 -164.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 1.08 . . . . 0.0 109.26 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 4' ' ' SER . 25.8 t0 -110.16 -26.1 9.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 1.0 OUTLIER 86.21 -46.14 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.95 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -79.08 -20.41 48.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.1 -39.67 65.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.564 1.165 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.6 mt -61.23 -38.87 88.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.19 -44.07 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -43.77 90.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.26 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -71.35 -38.91 71.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.563 1.164 . . . . 0.0 110.97 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.658 HG23 HG21 ' A' ' 57' ' ' ILE . 2.7 t -70.92 -36.82 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.779 ' HA ' HD11 ' A' ' 38' ' ' LEU . 7.3 mtt -58.62 -21.3 53.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 25.7 t -90.68 -41.97 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 13' ' ' SER . 36.8 mt -40.09 158.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -105.74 177.21 4.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.607 HG22 ' HA ' ' A' ' 34' ' ' LYS . 54.9 t -57.48 -47.76 84.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.5 -40.88 79.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 109.989 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -68.87 -43.97 74.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.314 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.505 ' CB ' ' HB3' ' A' ' 37' ' ' LEU . 2.2 mt -68.28 -36.14 78.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.42 ' HG2' HD11 ' A' ' 37' ' ' LEU . 9.0 mt-30 -57.82 -39.89 78.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 110.27 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -68.46 -39.53 80.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.644 HD21 ' CD1' ' A' ' 60' ' ' LEU . 11.8 mt -58.45 -44.2 89.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.7 mt -74.37 -44.45 52.19 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.569 1.168 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -60.42 -42.37 98.93 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 110.981 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.479 ' OH ' ' HB1' ' A' ' 52' ' ' ALA . 27.5 t80 -74.04 -14.34 60.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 0.748 . . . . 0.0 110.988 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -102.58 -10.96 18.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 96.41 -31.67 7.22 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.445 1.09 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -46.66 153.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 110.311 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 57.2 t30 -79.1 128.89 33.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.44 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -105.96 -141.74 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.252 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.44 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 99.3 m-70 66.18 87.84 0.11 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.138 . . . . 0.0 109.666 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.41 172.37 45.34 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.469 1.106 . . . . 0.0 110.939 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ARG . . . . . 0.464 ' O ' HD23 ' A' ' 37' ' ' LEU . 15.4 mmt180 -70.38 156.18 39.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 0.79 . . . . 0.0 110.256 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.607 ' HA ' HG22 ' A' ' 16' ' ' VAL . 3.6 ttpt -48.04 -43.9 30.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -59.28 -35.85 74.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.561 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.05 -49.67 42.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.529 ' CD2' ' N ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -63.08 -41.04 99.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.34 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.779 HD11 ' HA ' ' A' ' 12' ' ' MET . 0.4 OUTLIER -58.69 -51.56 69.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 91.7 m -61.94 -37.28 84.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 110.42 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.0 mtmm -70.38 -42.48 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.301 179.93 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.02 -45.7 84.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.417 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -61.57 -45.47 93.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -62.53 -29.49 70.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.569 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.431 HD23 ' HA ' ' A' ' 44' ' ' LEU . 4.1 mt -66.56 -40.11 88.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.84 -50.53 73.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.91 -27.03 64.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -88.0 11.05 16.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 67.49 114.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -121.49 132.25 54.61 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.04 163.51 0.68 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 -12.03 21.42 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.484 1.781 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.479 ' HB1' ' OH ' ' A' ' 25' ' ' TYR . . . -70.67 -42.71 70.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 32.5 t -70.3 -36.53 67.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 109.251 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.573 ' HA ' HD12 ' A' ' 57' ' ' ILE . 79.2 mt-30 -59.91 -37.39 79.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.171 . . . . 0.0 110.355 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.5 mmt -69.19 -36.75 77.65 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.984 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.437 ' HG3' HD11 ' A' ' 60' ' ' LEU . 5.1 tptt -62.55 -29.17 70.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.658 HG21 HG23 ' A' ' 11' ' ' VAL . 68.4 mt -68.73 -37.59 77.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.93 -43.12 72.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.57 1.169 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -63.84 -49.9 70.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 110.253 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.644 ' CD1' HD21 ' A' ' 22' ' ' LEU . 13.4 mt -56.89 -45.6 82.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 41.2 t80 -70.02 -40.01 75.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -65.45 -37.12 85.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 78.9 mtt180 -74.86 -37.07 62.3 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.388 1.055 . . . . 0.0 110.335 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -107.94 47.02 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.971 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.508 0.194 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.42 ' C ' ' N ' ' A' ' 4' ' ' SER . . . -154.72 173.59 16.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.088 . . . . 0.0 109.358 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -42.03 -30.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.42 ' N ' ' C ' ' A' ' 2' ' ' ALA . 4.9 t 72.1 29.38 2.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.994 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -115.81 -43.91 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -68.42 -40.23 81.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.25 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 36.6 mt -60.82 -38.81 86.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -50.76 65.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.252 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.63 -43.39 93.84 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.541 1.151 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.571 ' HE1' HG22 ' A' ' 57' ' ' ILE . 57.8 mtp -68.07 -45.47 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.7 t -61.92 -36.31 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.9 mtt -59.75 -20.98 59.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.945 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.62 1.02 53.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.965 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.433 HD22 ' HB3' ' A' ' 60' ' ' LEU . 84.6 mt -86.86 147.35 25.84 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.549 1.156 . . . . 0.0 109.341 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.597 ' O ' HD23 ' A' ' 19' ' ' LEU . 22.1 ptt180 -100.26 177.64 5.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.448 HG13 ' CD1' ' A' ' 37' ' ' LEU . 44.0 t -52.08 -47.22 43.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.92 -43.04 81.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.622 ' CD ' HD22 ' A' ' 60' ' ' LEU . 6.2 mm-40 -72.16 -39.68 68.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.597 HD23 ' O ' ' A' ' 15' ' ' ARG . 3.9 mm? -59.56 -45.31 92.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.409 ' CG ' ' O ' ' A' ' 16' ' ' VAL . 1.4 mm100 -58.97 -32.98 70.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.623 HG11 HD21 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -67.15 -47.4 81.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.275 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.469 ' HG ' ' CG1' ' A' ' 53' ' ' VAL . 0.6 OUTLIER -58.27 -45.22 88.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 27' ' ' GLY . 6.0 mt -70.8 -51.87 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.31 -46.39 86.67 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.604 ' OH ' ' HB1' ' A' ' 52' ' ' ALA . 19.7 t80 -73.66 -10.95 60.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 0.764 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.02 -11.38 16.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.43 -34.11 5.05 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.482 1.114 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -46.62 154.43 0.31 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.494 0.761 . . . . 0.0 110.31 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 29.5 t30 -78.21 145.16 35.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.287 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -128.57 110.66 12.45 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.453 1.096 . . . . 0.0 109.253 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -170.71 96.56 0.23 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.603 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 167.08 -171.22 41.8 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.89 173.83 12.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 0.74 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.511 ' HD3' HD21 ' A' ' 38' ' ' LEU . 2.9 ttmt -61.31 -43.31 99.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.142 . . . . 0.0 109.311 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 7.0 t60 -58.9 -44.86 91.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -67.07 -42.72 84.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.343 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.448 ' CD1' HG13 ' A' ' 16' ' ' VAL . 24.2 mt -68.13 -37.9 81.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.511 HD21 ' HD3' ' A' ' 34' ' ' LYS . 1.2 mm? -58.26 -48.25 81.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.221 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 89.7 m -62.39 -36.02 81.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.417 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.9 mtmt -62.52 -43.08 99.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.414 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -69.83 -44.09 70.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.453 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.3 mt -62.34 -47.22 85.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -62.58 -30.49 71.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.581 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.765 HD22 ' SG ' ' A' ' 49' ' ' CYS . 4.2 mt -65.18 -44.06 89.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.277 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.2 mt -56.86 -34.41 67.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.48 -27.8 31.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -81.16 -12.05 59.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 79.06 124.38 0.4 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.765 ' SG ' HD22 ' A' ' 44' ' ' LEU . 67.2 m -130.65 159.63 36.66 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -58.7 164.09 4.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 109.968 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -12.65 21.57 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.464 1.771 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.604 ' HB1' ' OH ' ' A' ' 25' ' ' TYR . . . -71.03 -38.48 72.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.469 ' CG1' ' HG ' ' A' ' 22' ' ' LEU . 2.9 t -72.51 -37.12 56.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.327 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.853 ' HA ' HD12 ' A' ' 57' ' ' ILE . 20.4 mt-30 -59.51 -43.18 93.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.5 mmt -69.06 -34.67 75.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.494 ' HD2' HD11 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.95 -27.8 69.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.338 179.93 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.853 HD12 ' HA ' ' A' ' 54' ' ' GLN . 40.5 mt -63.43 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.9 mtpt -69.98 -40.76 75.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -71.34 -45.6 62.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.623 HD21 HG11 ' A' ' 21' ' ' VAL . 18.2 mt -59.83 -49.32 78.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 77.7 t80 -65.68 -39.92 91.81 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.449 ' NH1' ' HB3' ' A' ' 62' ' ' ARG . 3.1 mtp-105 -62.07 -56.44 18.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 19.8 mtp180 -44.6 -47.46 10.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.068 . . . . 0.0 110.344 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.43 ' HE ' ' NE ' ' A' ' 15' ' ' ARG . 6.1 mtt-85 -93.94 32.36 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 110.287 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.528 0.204 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.526 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -48.11 119.95 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -143.01 -47.21 0.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.8 t 172.81 -56.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -73.19 -24.34 60.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.559 1.162 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -73.04 -45.81 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.232 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.526 HD21 ' HB1' ' A' ' 2' ' ' ALA . 10.8 mt -60.53 -35.08 75.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.318 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.62 -49.93 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 109.253 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -59.24 -44.45 92.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -67.22 -46.37 74.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 0.0 110.979 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.444 HG12 ' CD1' ' A' ' 38' ' ' LEU . 2.3 t -57.72 -36.18 53.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.8 mmm -66.72 -7.78 23.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.7 t -100.96 -29.05 12.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.009 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.474 ' N ' HD23 ' A' ' 14' ' ' LEU . 0.1 OUTLIER -54.51 154.33 4.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.485 ' O ' HD23 ' A' ' 19' ' ' LEU . 9.7 mtp180 -81.34 166.67 20.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 110.359 179.893 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.737 HG13 ' CD1' ' A' ' 37' ' ' LEU . 13.0 t -55.01 -45.31 76.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.01 -35.69 71.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -42.43 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.908 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.1 mm? -56.6 -41.58 77.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 56.0 mt-30 -58.39 -38.96 78.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.628 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -64.62 -39.63 86.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.433 HD23 HG12 ' A' ' 21' ' ' VAL . 8.3 mt -58.54 -46.43 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.908 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.31 -49.09 20.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.85 -46.31 83.73 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.477 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 10.2 t80 -67.45 -12.31 59.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 111.003 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.77 -13.23 14.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 101.49 -34.36 5.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.45 1.093 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 35.0 mmt180 -44.05 159.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.258 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -82.12 146.27 29.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.88 114.82 15.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -174.1 118.7 0.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.654 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 142.49 -167.97 25.99 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.457 1.098 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.58 -178.53 4.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 0.793 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.472 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 6.0 tttp -69.04 -45.11 71.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -57.38 -44.56 84.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.613 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -69.16 -40.19 78.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.737 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.6 mt -68.37 -38.88 81.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.525 HD13 HD11 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -58.32 -41.36 84.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.249 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.9 m -58.9 -40.66 85.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -65.01 -43.04 93.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.516 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -69.83 -41.68 74.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.451 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.8 OUTLIER -65.82 -44.61 85.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.923 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.467 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.9 t60 -65.14 -28.24 69.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.498 ' HA ' HD23 ' A' ' 44' ' ' LEU . 5.4 mt -59.45 -44.31 92.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.286 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.44 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.1 mp -65.09 -52.52 55.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -62.46 -27.8 69.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.467 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.25 5.43 23.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.434 1.083 . . . . 0.0 109.264 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 78.96 67.64 1.58 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.403 ' O ' ' SG ' ' A' ' 49' ' ' CYS . 15.5 p -72.65 124.81 26.03 Favored 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.53 166.09 0.31 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.982 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -13.38 21.42 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.502 1.79 . . . . 0.0 110.986 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.19 -43.01 68.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 4.6 t -75.71 -31.24 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.674 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.3 mt-30 -59.89 -41.88 92.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 110.266 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 19.1 mmt -71.75 -33.45 68.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.427 ' HE2' ' CE2' ' A' ' 25' ' ' TYR . 1.6 tppt? -61.85 -27.65 68.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.674 HD12 ' HA ' ' A' ' 54' ' ' GLN . 59.3 mt -63.07 -42.96 98.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.24 -39.2 75.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -68.88 -50.07 52.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.628 HD11 ' CG1' ' A' ' 21' ' ' VAL . 11.7 mt -60.91 -43.61 98.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 65.8 t80 -70.14 -45.1 67.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 65' ' ' PHE . 66.6 mtt180 -54.65 -61.21 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.31 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 34.2 mtp85 -39.25 -36.45 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 110.311 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.414 ' NH2' ' HD2' ' A' ' 15' ' ' ARG . 2.6 mtt-85 -102.97 49.96 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.379 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 62' ' ' ARG . 4.5 p90 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.546 1.154 . . . . 0.0 111.024 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.348 0 CA-C-O 120.556 0.217 . . . . 0.0 110.987 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.94 139.18 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.31 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -167.13 -43.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.6 t 172.55 -43.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.061 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.94 -38.31 85.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -71.58 -40.91 69.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 64.4 mt -60.63 -40.85 93.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -65.97 -40.79 91.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -66.54 -42.85 86.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.261 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.596 ' HE1' HG22 ' A' ' 57' ' ' ILE . 67.1 mtp -70.81 -40.97 72.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 111.05 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 3.0 t -67.86 -36.54 76.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.629 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -66.49 -8.29 25.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.966 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.74 -2.57 23.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.467 HD22 ' HG2' ' A' ' 18' ' ' GLU . 73.1 mt -73.97 154.58 39.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.411 ' HG3' ' NH1' ' A' ' 64' ' ' ARG . 7.0 mtt180 -95.27 167.83 11.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.261 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 76.7 t -52.95 -36.13 23.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.68 -38.68 91.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.022 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.926 ' HG3' HD22 ' A' ' 60' ' ' LEU . 1.5 mp0 -71.08 -41.62 70.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.467 HD12 ' HB2' ' A' ' 41' ' ' ALA . 3.1 mm? -57.24 -45.05 84.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.3 mt-30 -60.08 -38.81 84.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.54 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -68.65 -43.38 83.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.32 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.515 ' HG ' HG13 ' A' ' 53' ' ' VAL . 0.3 OUTLIER -59.35 -46.45 88.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.907 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 27' ' ' GLY . 5.2 mt -72.53 -50.32 26.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.93 -46.0 91.37 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.517 1.136 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 33.4 t80 -70.46 -12.98 61.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 0.722 . . . . 0.0 110.959 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.28 -10.19 16.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.63 -37.14 3.52 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.3 mmt180 -42.86 155.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.735 . . . . 0.0 110.26 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.1 t-20 -80.52 145.66 31.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.7 -153.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 77.72 124.37 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.555 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 139.56 -164.19 26.03 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.463 1.102 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 165.75 24.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 0.786 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.719 ' HG2' HD23 ' A' ' 38' ' ' LEU . 5.4 tttp -67.63 -44.83 77.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -57.69 -43.95 85.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.636 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.3 mt-10 -64.79 -44.36 90.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.262 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 25.6 mt -67.96 -43.18 79.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.258 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.719 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.1 mm? -58.62 -41.51 86.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -59.93 -37.94 80.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.446 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.5 mtpt -72.24 -41.57 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.467 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -62.13 -41.74 98.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.424 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -65.41 -42.78 92.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 5.1 m170 -64.92 -29.81 70.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.649 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.438 HD23 ' HA ' ' A' ' 44' ' ' LEU . 3.2 mt -62.32 -40.61 96.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.7 mt -64.92 -34.07 77.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.297 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -82.17 -26.93 32.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.95 -4.44 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 104.73 -74.02 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 5.2 t 62.97 139.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.03 164.75 5.7 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 110.008 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -17.9 19.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.498 1.789 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.16 -37.94 89.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.515 HG13 ' HG ' ' A' ' 22' ' ' LEU . 48.5 t -70.94 -39.99 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.829 ' HA ' HD12 ' A' ' 57' ' ' ILE . 40.1 mt-30 -59.68 -38.03 80.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -36.68 65.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.58 -27.44 68.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.829 HD12 ' HA ' ' A' ' 54' ' ' GLN . 56.0 mt -60.82 -42.96 94.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.353 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.5 mtpt -70.12 -43.35 71.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.82 -46.93 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 110.293 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.926 HD22 ' HG3' ' A' ' 18' ' ' GLU . 14.7 mt -63.52 -46.86 84.1 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 39.8 t80 -67.93 -29.01 67.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 -74.67 -21.21 59.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.249 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 87.4 mtt-85 -80.98 -26.91 36.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.411 ' NH1' ' HG3' ' A' ' 15' ' ' ARG . 4.3 mtp85 -74.03 -10.57 59.76 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 110.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.522 ' C ' ' CD1' ' A' ' 65' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 110.965 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.8 mtt . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.498 0.19 . . . . 0.0 110.949 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.83 108.33 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.269 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.48 ' O ' ' CB ' ' A' ' 4' ' ' SER . 37.9 t70 -113.09 13.8 19.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.142 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.48 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.8 t 83.69 -50.38 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 110.01 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -75.08 -20.34 59.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 1.132 . . . . 0.0 109.348 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -72.98 -44.81 60.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 110.298 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.501 HD13 ' OE1' ' A' ' 54' ' ' GLN . 2.5 mt -63.39 -38.57 91.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.34 -50.73 66.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -60.4 -41.9 94.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 110.236 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.448 ' O ' HD23 ' A' ' 14' ' ' LEU . 0.4 OUTLIER -68.55 -45.58 71.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 111.067 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 1.081 ' CG2' HD13 ' A' ' 57' ' ' ILE . 2.9 t -56.16 -35.7 43.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 34.4 mtt -64.88 -8.05 13.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 28.0 t -94.4 -29.01 15.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.494 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER -52.72 157.42 1.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.487 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -103.39 168.95 8.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.316 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.607 HG13 ' CD1' ' A' ' 37' ' ' LEU . 75.4 t -52.72 -41.29 37.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.09 -42.67 99.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.145 . . . . 0.0 109.987 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.443 ' OE1' ' N ' ' A' ' 18' ' ' GLU . 1.1 mm-40 -70.82 -41.83 71.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.248 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.501 HD13 HD12 ' A' ' 22' ' ' LEU . 3.3 mm? -56.64 -36.67 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.3 -41.52 84.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.702 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -68.18 -40.03 82.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.501 HD12 HD13 ' A' ' 19' ' ' LEU . 13.7 mt -58.9 -46.35 88.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' GLY . 2.2 mt -75.21 -49.03 20.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.359 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.14 -45.08 88.44 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.464 1.102 . . . . 0.0 110.987 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.484 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 13.7 t80 -70.91 -13.46 62.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.94 -9.28 16.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.144 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 90.46 -26.24 10.97 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? -48.38 155.51 0.5 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 0.0 110.301 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -82.87 127.69 33.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.243 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.429 ' HA ' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -102.34 -150.63 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 109.297 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.1 t-160 78.49 119.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.533 1.145 . . . . 0.0 109.58 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 140.69 -166.79 25.79 Favored Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 4.2 mtt180 -74.74 169.0 18.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.758 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.476 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 5.9 ttmt -68.87 -45.67 70.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 49.4 t60 -58.44 -44.65 89.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.6 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -67.04 -41.05 87.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.607 ' CD1' HG13 ' A' ' 16' ' ' VAL . 14.0 mt -68.36 -40.85 81.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.699 ' CD1' HG12 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -58.73 -39.37 80.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 109.337 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 98.1 m -59.89 -39.92 86.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.47 179.929 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.435 ' HD2' ' CD1' ' A' ' 23' ' ' LEU . 15.3 mtmt -67.15 -39.84 86.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.36 -39.72 77.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.403 1.064 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.515 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.2 mt -66.89 -46.92 73.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.4 ' O ' ' N ' ' A' ' 47' ' ' ALA . 11.2 m170 -60.22 -29.16 68.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.679 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 44' ' ' LEU . 3.1 mt -62.64 -38.58 90.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.315 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 42' ' ' LEU . 1.1 mt -63.83 -25.68 68.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.6 -25.43 16.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -89.33 10.93 20.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 80.47 91.51 0.48 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.502 1.126 . . . . 0.0 111.02 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 16.5 p -99.6 124.94 45.29 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.84 165.75 4.24 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -19.59 17.78 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.579 1.831 . . . . 0.0 111.083 179.917 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.11 -39.01 79.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.334 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -75.37 -42.51 43.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.501 ' OE1' HD13 ' A' ' 7' ' ' LEU . 4.9 mt-30 -59.66 -34.05 72.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.237 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.1 tpp -73.13 -37.51 66.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.435 ' O ' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.48 -27.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 1.081 HD13 ' CG2' ' A' ' 11' ' ' VAL . 89.5 mt -66.25 -40.13 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.34 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 35.2 mttt -70.38 -38.42 74.73 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -71.22 -50.36 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.373 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.702 HD11 HG11 ' A' ' 21' ' ' VAL . 4.6 mt -60.48 -42.79 97.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' TYR . . . . . 0.424 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 20.9 t80 -70.02 -42.24 73.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.64 -62.24 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 57.9 mtt180 -48.91 -36.91 18.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.79 38.77 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 110.321 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 17.1 p90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.039 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 ttt . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.504 0.192 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.629 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -170.45 116.57 0.5 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.495 ' O ' ' CB ' ' A' ' 4' ' ' SER . 22.1 t70 -121.58 18.15 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.0 t 84.76 -59.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 110.023 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.24 -34.29 45.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLU . . . . . 0.479 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 1.4 tt0 -69.46 -40.68 76.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.629 HD21 ' HB1' ' A' ' 2' ' ' ALA . 3.3 mm? -62.43 -37.44 85.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.533 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -65.48 -47.08 77.3 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.549 1.156 . . . . 0.0 109.391 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.53 -43.01 91.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.323 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.479 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 77.7 mtp -65.01 -45.95 83.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.989 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.537 HG23 HD13 ' A' ' 57' ' ' ILE . 2.6 t -61.36 -36.47 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.553 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.71 -12.39 23.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.075 . . . . 0.0 110.966 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 36.6 t -102.11 -1.53 31.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.963 -179.927 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.656 ' CD1' HD11 ' A' ' 22' ' ' LEU . 95.1 mt -82.47 150.21 27.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.577 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.0 ptm180 -91.49 171.16 9.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.278 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.517 HG23 ' HB2' ' A' ' 34' ' ' LYS . 5.7 t -52.57 -45.95 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 179.921 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.69 -40.08 86.69 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.562 1.164 . . . . 0.0 109.962 -179.923 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.569 ' HG2' HD22 ' A' ' 60' ' ' LEU . 22.9 mt-10 -64.98 -44.37 89.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.929 HD13 HD12 ' A' ' 22' ' ' LEU . 4.3 mm? -57.56 -39.82 77.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 36.6 mt-30 -58.01 -32.23 67.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.266 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.549 HG11 HD21 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -73.43 -41.31 56.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.929 HD12 HD13 ' A' ' 19' ' ' LEU . 30.6 mt -58.83 -47.61 84.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.717 HD13 ' HD2' ' A' ' 40' ' ' LYS . 14.3 mt -76.04 -45.28 35.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.11 -45.59 87.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.499 1.124 . . . . 0.0 110.964 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -73.05 -12.3 60.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 0.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.11 -9.84 17.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 91.15 -31.99 5.4 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.554 ' HG3' HD21 ' A' ' 44' ' ' LEU . 4.7 mmp_? -43.46 158.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 0.778 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.6 t-20 -79.53 146.01 32.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -133.3 116.08 15.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.4 m-70 -175.44 103.19 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.627 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 159.94 -170.69 36.13 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.411 1.069 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.76 174.43 10.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 0.762 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.777 ' HG2' HD23 ' A' ' 38' ' ' LEU . 15.3 ttpt -62.76 -45.94 90.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -58.24 -44.37 88.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -43.76 91.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.148 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.32 -42.74 78.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.224 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.777 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.2 mm? -60.39 -43.43 96.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 24.0 m -57.58 -43.45 84.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.432 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.717 ' HD2' HD13 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -72.42 -43.77 63.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.731 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -56.7 -36.32 69.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.533 HD13 ' HG2' ' A' ' 8' ' ' LYS . 0.9 OUTLIER -71.33 -45.15 63.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.449 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.5 m-70 -66.96 -27.85 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.58 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.554 HD21 ' HG3' ' A' ' 28' ' ' ARG . 1.8 mt -56.01 -32.54 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -68.8 -29.98 68.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.54 -24.1 19.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.361 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.09 2.37 27.57 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 85.91 106.81 0.73 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -138.87 109.76 6.74 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -48.79 171.15 0.11 Allowed Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.16 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.89 -3.79 14.43 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.569 1.826 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.44 -45.89 74.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.237 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 18.2 t -68.08 -33.71 62.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.386 1.054 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.432 ' HA ' HD12 ' A' ' 57' ' ' ILE . 40.9 mt-30 -59.84 -41.25 91.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.597 1.186 . . . . 0.0 110.273 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.4 mmt -61.09 -42.94 99.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.83 -35.83 79.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.537 HD13 HG23 ' A' ' 11' ' ' VAL . 96.3 mt -60.49 -35.82 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 27.9 mttt -69.61 -44.29 71.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -62.54 -49.94 73.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.433 1.083 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.569 HD22 ' HG2' ' A' ' 18' ' ' GLU . 6.0 mt -57.81 -46.78 84.18 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -64.73 -45.02 88.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.047 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.444 ' NH1' ' HB3' ' A' ' 62' ' ' ARG . 4.1 mtp-105 -62.9 -56.59 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.396 1.06 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 46.4 mtt85 -42.45 -28.62 0.22 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 65' ' ' PHE . 0.2 OUTLIER -84.52 -49.05 8.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.407 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.616 1.197 . . . . 0.0 111.041 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 56.9 mtt . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.462 0.173 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -174.75 148.09 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -160.9 -44.68 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.505 ' HA ' HD12 ' A' ' 7' ' ' LEU . 2.2 t 167.45 -54.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.015 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -69.74 -26.73 64.46 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.25 -43.47 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.505 HD12 ' HA ' ' A' ' 4' ' ' SER . 6.4 mt -60.02 -39.65 86.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.365 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.405 ' HG3' HD22 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -57.35 -51.38 69.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.28 -36.8 85.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.416 ' O ' HD23 ' A' ' 14' ' ' LEU . 3.2 mtm -69.52 -45.89 67.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.525 HG23 HG21 ' A' ' 57' ' ' ILE . 16.1 t -56.16 -35.69 43.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.915 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -61.54 -10.89 8.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.5 t -94.6 -12.92 26.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.54 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -64.76 153.99 38.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.26 169.2 10.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 84.1 t -53.74 -47.18 62.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.367 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.82 -42.97 85.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.459 ' CA ' ' OE1' ' A' ' 18' ' ' GLU . 1.0 OUTLIER -67.71 -38.89 84.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 19' ' ' LEU . 1.8 mm? -56.55 -45.88 80.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' GLY . 19.8 mt-30 -61.99 -31.86 72.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.694 HG11 HD11 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -66.27 -46.32 87.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.413 ' N ' HG12 ' A' ' 21' ' ' VAL . 1.3 mp -57.28 -47.43 81.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.443 HD22 ' O ' ' A' ' 19' ' ' LEU . 1.6 mm? -72.2 -33.7 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -67.9 -37.21 87.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.531 1.144 . . . . 0.0 110.943 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.419 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.3 OUTLIER -67.61 -39.14 84.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 0.748 . . . . 0.0 110.991 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -86.19 -8.54 57.73 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.53 -27.87 7.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.9 mmt-85 -40.08 151.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 0.758 . . . . 0.0 110.257 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 56.2 t30 -75.95 137.24 40.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -111.99 -153.27 0.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.469 ' CB ' ' O ' ' A' ' 30' ' ' LYS . 4.9 t-160 85.17 147.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.634 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 113.05 -177.83 18.38 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.587 1.179 . . . . 0.0 110.944 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ARG . . . . . 0.465 ' CG ' ' HG3' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -64.26 169.92 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 0.759 . . . . 0.0 110.269 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.812 ' HG3' HD23 ' A' ' 38' ' ' LEU . 1.9 tptm -69.2 -39.19 78.77 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' HIS . . . . . 0.424 ' HB3' ' CD ' ' A' ' 33' ' ' ARG . 15.5 t60 -57.46 -44.92 85.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.557 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLU . . . . . 0.465 ' HG3' ' CG ' ' A' ' 33' ' ' ARG . 2.4 mm-40 -68.77 -41.39 78.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 40.8 mt -68.47 -37.67 80.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.915 HD11 ' HA ' ' A' ' 12' ' ' MET . 0.8 OUTLIER -58.25 -45.14 88.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 39' ' ' THR . . . . . 0.478 ' CG2' ' CE1' ' A' ' 43' ' ' HIS . 27.6 m -62.97 -35.81 81.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 110.431 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.06 -43.52 98.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.17 -47.47 61.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.48 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.4 mt -61.71 -44.35 97.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.478 ' CE1' ' CG2' ' A' ' 39' ' ' THR . 24.5 m170 -63.72 -29.53 70.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.567 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.49 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.6 mt -61.28 -40.33 93.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -66.75 -26.51 67.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.581 1.175 . . . . 0.0 109.31 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 21.5 mtmt -89.03 -28.5 20.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -84.19 4.75 29.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 69.23 1.38 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.54 1.15 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 22.6 p -69.21 139.96 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -66.4 164.87 27.43 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.965 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -25.25 12.04 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.34 -37.84 77.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.419 HG22 ' HD2' ' A' ' 25' ' ' TYR . 2.8 t -75.22 -35.03 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.619 ' HA ' HD12 ' A' ' 57' ' ' ILE . 26.5 mt-30 -59.92 -44.89 94.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.264 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.1 mmt -69.82 -32.48 70.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.984 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.4 tppt? -61.57 -27.32 68.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.619 HD12 ' HA ' ' A' ' 54' ' ' GLN . 62.3 mt -59.9 -43.54 92.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -69.18 -43.06 74.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.87 -50.19 71.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.694 HD11 HG11 ' A' ' 21' ' ' VAL . 14.2 mt -63.71 -44.72 92.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' TYR . . . . . 0.428 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 29.7 t80 -69.31 -28.72 66.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 110.986 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 58' ' ' LYS . 2.4 mtp180 -73.19 -42.43 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.237 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -79.86 4.08 17.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.05 -10.43 30.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.341 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.522 0.201 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -133.86 121.95 22.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 4' ' ' SER . 61.7 t0 -134.14 16.49 3.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 3.1 t 84.59 -49.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -72.86 -34.6 66.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.49 -42.24 95.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.225 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.423 HD12 ' HA ' ' A' ' 4' ' ' SER . 9.6 mt -61.91 -42.24 98.85 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.875 ' HE3' HD13 ' A' ' 45' ' ' LEU . 0.1 OUTLIER -68.2 -45.98 71.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -58.2 -44.07 87.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.581 ' SD ' ' CD2' ' A' ' 61' ' ' TYR . 64.1 mtm -71.38 -45.55 62.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 111.017 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.642 ' HA ' HD12 ' A' ' 14' ' ' LEU . 2.6 t -62.74 -39.45 84.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.377 1.048 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.29 -28.28 64.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 38.1 t -84.88 -37.86 20.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.072 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.642 HD12 ' HA ' ' A' ' 11' ' ' VAL . 81.7 mt -44.34 156.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -98.92 176.41 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.77 HG22 ' HA ' ' A' ' 34' ' ' LYS . 54.1 t -59.05 -47.5 89.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.72 -42.06 83.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.943 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.428 ' OE1' ' CA ' ' A' ' 18' ' ' GLU . 1.2 mm-40 -68.51 -40.82 80.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.764 ' O ' HD22 ' A' ' 23' ' ' LEU . 5.0 mt -66.53 -36.29 82.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.665 ' HG2' HD11 ' A' ' 37' ' ' LEU . 17.3 mt-30 -57.94 -42.07 84.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.278 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.614 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -61.26 -38.86 80.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.243 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.438 HD21 ' CD1' ' A' ' 60' ' ' LEU . 33.5 mt -57.86 -46.45 84.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.327 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.764 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -74.08 -46.59 41.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.63 -46.15 89.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.547 1.154 . . . . 0.0 110.961 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 20.6 t80 -71.65 -10.01 59.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.752 . . . . 0.0 110.954 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.57 -11.58 15.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 92.86 -23.89 26.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.42 1.075 . . . . 0.0 111.0 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.75 161.24 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -84.13 123.68 30.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.422 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.9 OUTLIER -105.46 -145.4 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 0.9 OUTLIER 63.67 84.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.594 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -166.56 179.1 40.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ARG . . . . . 0.505 ' O ' HD23 ' A' ' 37' ' ' LEU . 29.5 mtt180 -72.71 155.88 39.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.77 ' HA ' HG22 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -47.97 -42.39 27.54 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.4 t60 -64.87 -34.46 78.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 109.537 -179.913 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -71.21 -49.65 41.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.77 ' HG ' HG13 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -57.93 -43.42 86.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.99 -49.19 77.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 44.4 m -59.48 -35.76 74.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.452 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -43.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -46.38 71.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.453 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.0 OUTLIER -58.48 -42.88 88.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.7 t-80 -69.78 -28.84 66.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.503 ' CD1' ' CD1' ' A' ' 23' ' ' LEU . 4.7 mt -63.7 -41.33 98.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.875 HD13 ' HE3' ' A' ' 8' ' ' LYS . 3.3 mt -65.46 -46.04 81.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.8 mtmp? -70.94 -26.29 63.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.63 -7.57 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 101.81 -76.68 0.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.407 1.067 . . . . 0.0 110.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 8.9 t 62.47 145.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -62.49 163.06 16.13 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -14.13 21.09 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 110.946 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.67 -39.83 91.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.31 -40.1 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -60.5 -35.26 75.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 14.6 mmm -73.21 -37.15 66.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.08 -28.0 69.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.378 179.923 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.632 HD13 ' CG2' ' A' ' 11' ' ' VAL . 82.8 mt -63.01 -36.58 76.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -38.31 75.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.26 -49.79 52.9 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.482 1.114 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.614 HD11 HG11 ' A' ' 21' ' ' VAL . 7.1 mt -60.98 -48.96 79.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' TYR . . . . . 0.581 ' CD2' ' SD ' ' A' ' 10' ' ' MET . 25.3 t80 -61.64 -44.75 96.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.961 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 1.0 OUTLIER -56.25 -56.81 16.47 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 110.287 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.552 ' O ' ' CE2' ' A' ' 65' ' ' PHE . 3.8 mtt-85 -39.83 -36.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.563 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -77.85 -43.62 29.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.32 179.949 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.563 ' CD1' ' O ' ' A' ' 64' ' ' ARG . 10.2 p90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.495 0.188 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -175.44 -175.41 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -114.82 -78.26 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.551 ' HA ' HD12 ' A' ' 7' ' ' LEU . 10.7 t -171.61 33.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 0.0 110.02 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -126.76 -44.71 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLU . . . . . 0.486 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -60.36 -39.8 88.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.551 HD12 ' HA ' ' A' ' 4' ' ' SER . 1.0 OUTLIER -59.35 -34.23 72.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.434 ' NZ ' ' O ' ' A' ' 4' ' ' SER . 0.0 OUTLIER -67.5 -51.16 54.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.63 -41.08 94.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.251 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.486 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 50.9 mtp -67.22 -46.6 73.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.443 ' CG2' HD13 ' A' ' 57' ' ' ILE . 2.1 t -56.14 -35.22 41.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.79 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -63.8 -9.41 14.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 0.0 110.942 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 0.5 OUTLIER -98.43 -48.04 5.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.586 HD11 ' HB2' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -39.27 156.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.817 ' O ' HD12 ' A' ' 19' ' ' LEU . 3.3 mmt180 -96.04 169.29 10.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.586 HG13 ' CD1' ' A' ' 37' ' ' LEU . 30.4 t -52.77 -46.58 51.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.94 -42.81 80.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.956 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.581 ' HB3' HD12 ' A' ' 14' ' ' LEU . 4.9 mm-40 -69.96 -43.18 72.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.817 HD12 ' O ' ' A' ' 15' ' ' ARG . 1.0 OUTLIER -64.63 -35.47 81.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -58.09 -37.06 73.77 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.264 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.485 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -67.87 -39.15 81.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.633 HD21 ' CD1' ' A' ' 60' ' ' LEU . 24.6 mt -58.39 -47.15 84.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.829 HD13 ' HD2' ' A' ' 40' ' ' LYS . 10.1 mt -76.16 -48.22 21.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.417 1.073 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.93 -46.2 84.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.129 . . . . 0.0 111.025 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.485 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 18.0 t80 -71.21 -30.26 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.78 . . . . 0.0 111.074 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -88.69 5.52 42.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 86.05 -43.45 3.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.689 ' HG3' HD21 ' A' ' 44' ' ' LEU . 5.5 mmp_? -40.47 134.83 1.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.317 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -71.15 146.23 49.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.156 . . . . 0.0 109.317 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.19 112.55 17.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 109.238 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.8 p-80 -164.2 127.36 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.599 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 131.58 -164.5 23.52 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.037 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -82.28 164.99 20.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.359 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.879 ' HG2' HD23 ' A' ' 38' ' ' LEU . 16.9 ttpt -56.3 -36.98 69.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.36 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -57.84 -43.73 86.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -45.21 82.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.928 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.586 ' CD1' HG13 ' A' ' 16' ' ' VAL . 10.7 mt -66.45 -35.96 81.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.412 1.07 . . . . 0.0 109.371 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.879 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.3 mm? -64.06 -51.67 62.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 3.7 m -58.56 -42.01 86.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.829 ' HD2' HD13 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -71.23 -43.64 66.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.397 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.411 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -55.61 -35.44 65.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.273 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.6 mt -76.27 -46.58 27.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.469 ' O ' ' N ' ' A' ' 47' ' ' ALA . 48.4 m170 -62.67 -28.38 69.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.587 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.689 HD21 ' HG3' ' A' ' 28' ' ' ARG . 0.9 OUTLIER -56.81 -40.13 75.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.433 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -66.08 -39.38 89.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -76.26 -25.23 54.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.75 11.13 13.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 73.49 114.61 0.07 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.576 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.8 OUTLIER -134.92 117.66 16.07 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -45.49 169.08 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -7.44 19.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.549 1.815 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.15 -38.62 72.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.0 t -81.43 -41.4 18.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.402 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.9 mt-30 -59.66 -38.73 82.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.258 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.39 -38.42 65.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.453 ' HG3' ' CD1' ' A' ' 60' ' ' LEU . 0.9 OUTLIER -61.66 -27.56 68.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.443 HD13 ' CG2' ' A' ' 11' ' ' VAL . 62.6 mt -60.85 -42.22 91.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 mttm -70.24 -37.84 75.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -64.06 -50.28 69.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.633 ' CD1' HD21 ' A' ' 22' ' ' LEU . 4.8 mt -65.2 -38.72 91.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' TYR . . . . . 0.459 ' HB2' HD21 ' A' ' 14' ' ' LEU . 44.3 t80 -67.42 -40.81 85.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 9.1 mtp180 -68.02 -54.39 18.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 73.1 mtt-85 -42.54 -37.33 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -96.38 43.55 1.08 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.515 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 23.3 p90 . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . 0.441 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.9 OUTLIER -63.5 -38.91 92.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mt -59.17 -42.31 90.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.18 -51.0 68.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.409 ' HA ' ' OE1' ' A' ' 9' ' ' GLN . 5.5 mm-40 -59.94 -41.23 91.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.267 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.46 ' CE ' ' HG2' ' A' ' 58' ' ' LYS . 85.7 mtp -65.56 -46.14 80.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.96 ' CG2' HD13 ' A' ' 57' ' ' ILE . 17.6 t -63.14 -36.77 77.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.639 ' HA ' HD11 ' A' ' 38' ' ' LEU . 3.0 mtt -63.74 -10.98 22.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.985 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 21.9 t -102.05 4.84 40.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.036 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.966 ' CD1' HD11 ' A' ' 22' ' ' LEU . 88.5 mt -89.18 148.44 23.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.592 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.7 ptm180 -90.49 171.25 9.55 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.331 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.677 HG13 ' CD1' ' A' ' 37' ' ' LEU . 82.7 t -52.95 -46.13 52.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -42.54 86.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.876 ' HG2' HD22 ' A' ' 60' ' ' LEU . 6.7 mt-10 -65.71 -44.83 84.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.847 HD13 HD12 ' A' ' 22' ' ' LEU . 4.3 mm? -56.56 -38.41 71.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 24' ' ' GLY . 5.0 mt-30 -58.45 -34.47 70.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.425 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -72.8 -42.92 61.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.966 HD11 ' CD1' ' A' ' 14' ' ' LEU . 29.2 mt -59.3 -46.78 87.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' GLY . 3.9 mt -75.52 -47.23 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . 0.401 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -56.16 -44.18 88.8 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.411 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 30.8 t80 -74.0 -14.79 61.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.999 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.7 -12.36 18.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.45 -32.96 5.78 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 0.0 111.025 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.43 ' HG3' HD11 ' A' ' 44' ' ' LEU . 2.7 mmp_? -44.99 155.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.771 . . . . 0.0 110.302 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -78.45 145.09 35.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -129.27 112.18 13.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.6 t-80 -173.47 105.98 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.588 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 153.7 -169.85 32.38 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -74.36 178.82 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.858 ' HG2' HD23 ' A' ' 38' ' ' LEU . 18.7 ttpt -66.28 -45.45 80.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 19.6 t60 -57.84 -44.06 86.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.634 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -64.71 -44.03 91.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.677 ' CD1' HG13 ' A' ' 16' ' ' VAL . 41.8 mt -68.02 -44.17 77.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.858 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.4 mm? -58.48 -45.92 87.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.5 m -59.18 -37.21 76.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.435 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -69.63 -42.09 74.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.419 1.074 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.03 -41.32 82.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.1 -46.78 87.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 3.7 m170 -59.32 -29.88 67.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.478 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.8 mt -67.01 -35.96 81.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mt -67.42 -46.33 73.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.33 -27.95 61.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.16 -4.85 57.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 81.62 108.85 0.37 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -127.03 127.03 44.11 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -42.6 163.75 0.13 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -5.48 16.84 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.504 1.791 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.99 -43.8 86.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 12.1 t -73.86 -34.68 40.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -59.88 -34.53 73.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 25.8 mmm -69.45 -40.25 77.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.418 ' O ' HD12 ' A' ' 60' ' ' LEU . 1.3 tppt? -61.9 -31.9 72.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.96 HD13 ' CG2' ' A' ' 11' ' ' VAL . 88.5 mt -67.11 -38.73 81.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.344 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.46 ' HG2' ' CE ' ' A' ' 10' ' ' MET . 45.5 mttt -69.95 -42.0 73.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -67.66 -44.43 77.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.876 HD22 ' HG2' ' A' ' 18' ' ' GLU . 10.9 mt -61.25 -48.65 80.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 71.5 t80 -67.67 -39.74 84.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.5 mtp180 -54.7 -58.7 6.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 70.4 mtp180 -53.34 -21.06 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 65' ' ' PHE . 3.2 mtp180 -104.57 18.43 22.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -72.83 -43.04 63.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.166 . . . . 0.0 110.257 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 41.5 mt -59.82 -39.79 86.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.48 ' HE3' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -60.29 -50.17 74.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -61.52 -40.9 96.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.3 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.408 ' CE ' ' HG3' ' A' ' 58' ' ' LYS . 1.1 mmm -69.6 -45.94 67.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.959 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.599 HG23 HG21 ' A' ' 57' ' ' ILE . 9.1 t -63.63 -39.18 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.254 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mmm -57.1 -36.57 70.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.974 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . 0.438 ' O ' ' NH1' ' A' ' 64' ' ' ARG . 0.6 OUTLIER -66.05 -39.66 90.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 0.0 110.018 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.413 ' HB3' ' CB ' ' A' ' 18' ' ' GLU . 76.2 mt -45.43 148.87 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.22 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' HD12 ' A' ' 19' ' ' LEU . 3.8 mtp-105 -92.33 -176.95 4.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.334 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 88.8 t -59.68 -46.83 92.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.87 -41.32 82.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 -179.896 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.423 ' N ' ' OE1' ' A' ' 18' ' ' GLU . 1.8 mp0 -67.16 -46.32 74.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.461 HD12 ' O ' ' A' ' 15' ' ' ARG . 2.9 mt -62.79 -34.38 77.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -57.94 -51.13 70.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -67.02 -36.0 76.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.665 HD23 ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -57.86 -41.63 82.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.494 HD23 ' N ' ' A' ' 23' ' ' LEU . 3.1 mt -74.8 -38.21 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.38 -38.86 97.05 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.52 1.137 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.462 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.4 OUTLIER -69.43 -38.0 77.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 111.004 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.626 ' HB3' HD11 ' A' ' 44' ' ' LEU . . . -87.42 -3.73 59.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.76 -32.2 4.92 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.82 142.5 0.2 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 0.768 . . . . 0.0 110.282 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -73.8 133.88 43.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.463 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -109.73 -151.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.463 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.3 t-80 64.71 105.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.644 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 158.05 -158.3 29.02 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.26 152.35 39.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.49 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 0.1 OUTLIER -64.26 -40.51 96.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.254 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -59.72 -43.84 94.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.616 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -65.47 -47.2 76.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 16.2 mt -62.53 -36.0 81.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.49 ' CD2' ' HG2' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.82 -50.34 74.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 4.8 m -59.76 -36.14 76.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.353 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -65.57 -41.78 92.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.92 -41.4 78.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.616 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.2 mt -68.14 -43.87 77.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.077 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.1 m170 -63.63 -28.9 70.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.626 HD11 ' HB3' ' A' ' 26' ' ' ALA . 3.3 mt -63.48 -37.47 87.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.616 HD12 ' HA ' ' A' ' 42' ' ' LEU . 5.2 mt -64.89 -46.18 82.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -26.54 60.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.414 1.071 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.89 10.5 15.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.08 100.32 0.17 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.07 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.498 ' SG ' HD23 ' A' ' 45' ' ' LEU . 17.8 p -101.13 123.56 45.46 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 2.2 m -52.92 161.71 1.15 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.08 . . . . 0.0 110.048 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -25.86 11.46 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.495 1.787 . . . . 0.0 110.983 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.48 -40.95 93.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.102 . . . . 0.0 109.318 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.462 HG22 ' HD2' ' A' ' 25' ' ' TYR . 11.5 t -74.77 -29.07 22.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.772 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.7 mt-30 -59.99 -43.31 95.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.413 1.07 . . . . 0.0 110.32 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 7.0 mmm -67.3 -35.45 79.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -61.94 -27.86 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.09 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.772 HD12 ' HA ' ' A' ' 54' ' ' GLN . 52.4 mt -66.07 -39.61 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.408 ' HG3' ' CE ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -69.91 -41.88 74.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.27 -47.93 77.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.276 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.665 ' CD1' HD23 ' A' ' 22' ' ' LEU . 26.1 mt -64.9 -43.05 94.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . 0.411 ' N ' HD21 ' A' ' 14' ' ' LEU . 61.6 t80 -64.06 -38.53 91.39 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.423 1.077 . . . . 0.0 111.032 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 31.4 mtt180 -61.67 -45.39 94.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.387 1.055 . . . . 0.0 110.257 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -44.52 -49.56 9.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.438 ' NH1' ' O ' ' A' ' 13' ' ' SER . 11.2 mtp180 -44.95 -31.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 110.959 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -68.83 -46.83 67.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -59.55 -39.03 82.66 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.555 1.16 . . . . 0.0 109.287 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -51.0 71.71 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -64.64 -44.25 91.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.605 ' HE1' ' HA ' ' A' ' 58' ' ' LYS . 2.3 mmm -60.5 -46.07 91.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.461 HG23 HD13 ' A' ' 57' ' ' ILE . 3.3 t -67.67 -37.85 79.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.248 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.29 -12.02 47.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.97 -14.22 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.17 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.449 HD21 ' N ' ' A' ' 61' ' ' TYR . 49.1 mt -67.66 159.05 30.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.584 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -83.96 -176.17 6.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 110.264 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.866 HG22 ' HG3' ' A' ' 34' ' ' LYS . 94.4 t -66.86 -46.68 84.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.57 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.3 OUTLIER -62.54 -42.7 99.7 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.947 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -60.38 -38.81 85.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.584 HD12 ' O ' ' A' ' 15' ' ' ARG . 2.0 mt -67.37 -33.69 75.75 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -63.96 -31.7 72.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.57 HG23 ' O ' ' A' ' 17' ' ' SER . 10.7 t -66.4 -46.21 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.758 HD21 HG12 ' A' ' 57' ' ' ILE . 6.1 mp -58.89 -41.42 87.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.658 HD11 ' HB3' ' A' ' 40' ' ' LYS . 2.6 mt -74.63 -40.74 61.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.89 -46.05 92.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -72.21 -25.9 61.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 0.743 . . . . 0.0 111.004 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.402 ' CB ' HD11 ' A' ' 44' ' ' LEU . . . -88.46 -11.65 45.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 93.13 -31.84 6.05 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 23.6 mmt180 -44.12 139.52 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 110.305 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -74.65 122.11 22.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.352 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 -147.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 69.95 115.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.626 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 151.21 -157.23 27.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.553 1.158 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -77.26 157.4 30.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 0.759 . . . . 0.0 110.302 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.866 ' HG3' HG22 ' A' ' 16' ' ' VAL . 3.5 tttt -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.217 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 6.5 t60 -58.07 -43.94 87.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.581 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.05 -48.48 73.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 12.7 mt -62.68 -37.83 87.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.26 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.468 ' CD2' ' HG2' ' A' ' 34' ' ' LYS . 0.4 OUTLIER -59.76 -50.18 74.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.42 1.075 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 41.1 m -68.04 -36.54 80.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.416 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.658 ' HB3' HD11 ' A' ' 23' ' ' LEU . 0.9 OUTLIER -62.04 -40.97 97.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.56 -47.76 62.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 109.208 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.412 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -60.63 -46.43 90.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.305 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.3 t-80 -59.89 -29.06 68.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.595 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.781 HD22 ' SG ' ' A' ' 49' ' ' CYS . 2.1 mt -64.81 -40.69 95.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.4 HD12 ' HA ' ' A' ' 42' ' ' LEU . 1.3 mt -66.55 -46.68 75.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.08 -29.24 66.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -82.42 -0.11 44.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 114.01 0.64 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.465 1.103 . . . . 0.0 110.947 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.781 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.8 OUTLIER -134.1 118.99 18.35 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 179.916 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -41.05 160.7 0.13 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -4.43 15.39 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.466 1.772 . . . . 0.0 111.002 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.89 -41.69 74.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.448 HG12 ' HG ' ' A' ' 22' ' ' LEU . 3.2 t -72.84 -29.99 31.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.588 ' HA ' HD12 ' A' ' 57' ' ' ILE . 18.2 mt-30 -61.41 -38.73 88.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.403 1.064 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.6 mmt -69.03 -36.16 77.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.123 . . . . 0.0 110.976 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.6 tppt? -65.07 -28.05 69.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.758 HG12 HD21 ' A' ' 22' ' ' LEU . 91.4 mt -65.86 -36.02 76.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.605 ' HA ' ' HE1' ' A' ' 10' ' ' MET . 28.2 mttp -67.69 -44.97 76.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -44.1 90.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 110.276 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 17.6 mt -63.56 -47.72 80.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.233 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . 0.449 ' N ' HD21 ' A' ' 14' ' ' LEU . 43.4 t80 -66.73 -41.11 88.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 111.029 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.2 mtt180 -55.12 -55.56 29.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -41.06 -40.07 1.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.25 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.75 -30.18 20.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.46 1.1 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.445 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 111.057 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -73.0 -45.75 56.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.71 -38.79 92.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.461 ' HD3' HD13 ' A' ' 42' ' ' LEU . 0.5 OUTLIER -63.58 -48.35 77.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.098 . . . . 0.0 109.37 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -59.95 -44.58 94.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 110.286 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 76.5 mtp -70.08 -43.36 71.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.622 HG23 HG21 ' A' ' 57' ' ' ILE . 4.0 t -61.34 -36.82 75.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.64 -28.64 63.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 t -73.49 -20.62 60.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.462 HD12 ' HA ' ' A' ' 11' ' ' VAL . 92.7 mt -64.79 158.91 23.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.814 ' O ' HD12 ' A' ' 19' ' ' LEU . 16.2 mmt85 -88.28 -179.35 6.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.534 HG22 ' HG3' ' A' ' 34' ' ' LYS . 67.7 t -63.2 -45.47 98.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.531 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -61.48 -42.78 99.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -63.25 -46.96 84.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.911 ' O ' HD22 ' A' ' 23' ' ' LEU . 1.4 mt -58.43 -33.61 69.88 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.538 1.148 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 mm100 -63.28 -31.6 72.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.531 HG23 ' O ' ' A' ' 17' ' ' SER . 4.0 t -71.5 -36.21 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.231 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.52 HD21 ' CD1' ' A' ' 60' ' ' LEU . 4.1 mt -58.97 -44.67 91.57 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.911 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.12 -45.23 42.39 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.34 -46.07 87.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.12 . . . . 0.0 110.971 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.743 ' CD2' HG22 ' A' ' 53' ' ' VAL . 5.3 t80 -70.98 -15.04 62.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 0.73 . . . . 0.0 110.993 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -104.27 8.94 36.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 59.05 29.09 64.75 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.443 1.089 . . . . 0.0 110.988 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.5 mmt180 -100.6 161.53 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 0.793 . . . . 0.0 110.356 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.0 t30 -72.42 133.62 44.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 109.283 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.464 ' CG ' ' O ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -136.39 102.09 4.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.86 87.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.633 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.75 -159.17 21.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.26 160.72 24.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 110.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.534 ' HG3' HG22 ' A' ' 16' ' ' VAL . 5.5 ttmt -55.21 -42.54 73.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -57.84 -44.15 86.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.605 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -66.58 -46.18 76.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.267 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.443 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.2 mt -63.96 -36.49 84.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.431 1.082 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' A' ' 38' ' ' LEU . 0.2 OUTLIER -58.81 -36.98 75.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -69.42 -37.81 77.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.444 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.5 mtmm -62.43 -36.53 82.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.53 ' HB1' ' CG1' ' A' ' 11' ' ' VAL . . . -65.79 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.566 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.1 OUTLIER -67.18 -47.77 69.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.492 ' O ' ' CB ' ' A' ' 47' ' ' ALA . 1.1 m170 -59.74 -28.76 67.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.618 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.552 HD22 ' SG ' ' A' ' 49' ' ' CYS . 3.9 mt -64.42 -43.43 94.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.142 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.42 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.2 mt -71.44 -48.31 50.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mtpt -62.66 -32.51 73.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 43' ' ' HIS . . . -84.94 7.68 20.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.0 95.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.552 ' SG ' HD22 ' A' ' 44' ' ' LEU . 1.8 t -99.83 141.09 33.11 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.46 160.34 0.46 Allowed Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -12.98 21.67 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.57 1.826 . . . . 0.0 111.013 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -68.64 -40.32 80.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.743 HG22 ' CD2' ' A' ' 25' ' ' TYR . 21.7 t -74.16 -30.12 26.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.857 ' HA ' HD12 ' A' ' 57' ' ' ILE . 22.0 mt-30 -60.0 -36.98 78.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 21.3 mmt -73.03 -35.53 66.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.961 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.99 -27.81 69.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.857 HD12 ' HA ' ' A' ' 54' ' ' GLN . 35.6 mt -64.2 -42.03 94.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mttp -69.98 -38.61 76.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.348 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -68.92 -49.95 53.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.277 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.52 ' CD1' HD21 ' A' ' 22' ' ' LEU . 12.3 mt -59.15 -43.76 92.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 44.3 t80 -70.01 -43.7 70.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -56.45 -53.82 53.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 51.0 mtt-85 -43.56 -51.57 6.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.606 1.191 . . . . 0.0 110.252 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.412 ' NH1' ' CZ ' ' A' ' 15' ' ' ARG . 0.6 OUTLIER -53.45 -33.02 52.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 111.002 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.224 -0.658 . . . . 0.0 109.224 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.64 -39.1 67.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -62.82 -38.83 92.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.499 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -62.27 -40.66 96.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -69.51 -41.97 75.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 71.6 mtp -70.98 -45.78 63.47 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.442 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 3.4 t -61.66 -36.59 74.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.718 ' HA ' HD11 ' A' ' 38' ' ' LEU . 3.8 mmm -65.48 -9.46 26.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 t -103.39 5.4 37.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 11' ' ' VAL . 79.5 mt -90.21 148.43 22.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.244 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.483 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.6 mmm180 -94.05 175.35 6.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.538 HG13 ' CD1' ' A' ' 37' ' ' LEU . 58.3 t -54.8 -40.23 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.13 -40.27 95.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.189 . . . . 0.0 110.007 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -71.58 -44.27 64.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.483 HD23 ' O ' ' A' ' 15' ' ' ARG . 3.7 mm? -57.23 -35.07 69.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.354 179.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -57.65 -48.09 80.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.439 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -70.19 -37.23 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.25 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.521 HD23 ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -58.37 -47.48 83.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.434 ' CD1' ' O ' ' A' ' 29' ' ' ASN . 6.3 mt -76.22 -46.76 26.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.17 -46.27 86.0 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.439 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 28.7 t80 -67.12 -17.79 65.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 0.77 . . . . 0.0 110.995 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -103.91 -5.25 22.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.34 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 90.2 -34.05 4.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.126 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -44.42 155.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.503 0.767 . . . . 0.0 110.234 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . 0.434 ' O ' ' CD1' ' A' ' 23' ' ' LEU . 28.1 t-20 -80.45 144.77 32.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.62 -152.94 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 72.59 116.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.657 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.47 -164.21 28.08 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -71.19 163.3 27.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.771 ' HG2' HD23 ' A' ' 38' ' ' LEU . 18.1 ttpt -67.89 -45.21 75.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.9 t60 -58.21 -44.22 88.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -64.72 -43.9 91.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.386 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.538 ' CD1' HG13 ' A' ' 16' ' ' VAL . 13.6 mt -68.17 -43.26 78.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.771 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.1 mm? -58.64 -43.95 89.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.2 m -59.49 -38.41 80.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.6 mtmt -72.11 -38.12 69.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.405 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -68.64 -41.26 79.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.499 HD13 ' HG2' ' A' ' 8' ' ' LYS . 1.3 mt -66.2 -44.36 84.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.431 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.0 t-80 -62.78 -28.96 70.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.577 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.521 ' HA ' HD23 ' A' ' 44' ' ' LEU . 2.9 mt -64.15 -33.74 76.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.439 HD12 ' HA ' ' A' ' 42' ' ' LEU . 0.8 OUTLIER -66.67 -45.11 79.96 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.579 1.174 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -77.28 -26.22 52.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.93 8.69 19.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.55 122.24 0.23 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.433 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.1 OUTLIER -142.02 118.64 11.01 Favored 'General case' 0 C--N 1.326 -0.435 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -44.43 163.24 0.19 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -9.12 20.6 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.488 1.783 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.3 -40.8 86.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.377 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.4 t -70.41 -35.71 63.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.443 1.09 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.873 ' HA ' HD12 ' A' ' 57' ' ' ILE . 46.4 mt-30 -59.94 -37.5 79.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 110.238 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.5 mmt -66.96 -38.85 86.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.0 111.045 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.11 -29.14 69.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.873 HD12 ' HA ' ' A' ' 54' ' ' GLN . 59.2 mt -65.87 -36.78 78.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.78 -42.57 73.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.415 1.072 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -65.17 -49.64 69.03 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 110.357 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.521 ' CD1' HD23 ' A' ' 22' ' ' LEU . 13.0 mt -60.63 -49.51 77.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 86.2 t80 -58.07 -43.86 87.21 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.497 1.123 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 65' ' ' PHE . 14.1 mtp180 -62.54 -54.51 38.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -39.4 -35.82 0.31 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.311 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 65' ' ' PHE . 7.5 mtp180 -80.38 -43.55 20.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 111.046 -179.898 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -73.01 -40.49 65.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.469 ' HB3' HD21 ' A' ' 45' ' ' LEU . 2.4 mm? -59.98 -38.27 82.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.72 -36.75 73.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -66.46 -44.26 83.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 110.348 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.482 ' HE1' HG22 ' A' ' 57' ' ' ILE . 55.2 mtp -71.48 -43.76 66.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.941 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.483 HG22 HD11 ' A' ' 22' ' ' LEU . 2.8 t -63.58 -36.61 77.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -12.36 18.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.593 1.183 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -101.77 -38.61 7.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 110.019 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.418 HD21 ' N ' ' A' ' 61' ' ' TYR . 76.0 mt -43.26 153.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.699 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -86.71 -170.79 3.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.307 179.939 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.593 HG13 ' CD1' ' A' ' 37' ' ' LEU . 14.7 t -68.45 -47.47 77.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.694 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.7 OUTLIER -60.31 -42.85 96.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.089 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -63.36 -41.43 98.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.897 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.9 mt -66.67 -33.75 76.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.3 mt-30 -62.94 -31.87 73.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.083 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.694 HG23 ' O ' ' A' ' 17' ' ' SER . 4.0 t -70.58 -37.04 68.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.581 HD11 HG12 ' A' ' 57' ' ' ILE . 1.9 mt -58.88 -45.87 89.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.897 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.33 -43.99 47.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.348 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.37 -46.27 94.14 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 8.2 t80 -67.04 -15.11 63.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.5 -9.45 21.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 94.96 -26.17 20.18 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.566 1.166 . . . . 0.0 110.939 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 26.5 mmt85 -51.59 158.7 0.87 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.462 0.743 . . . . 0.0 110.226 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -84.16 137.03 33.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.58 102.98 9.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -165.97 92.98 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.612 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.19 -162.42 29.88 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.1 168.7 13.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 110.272 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.641 ' HG3' HD13 ' A' ' 38' ' ' LEU . 4.2 tppp? -55.88 -45.45 78.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.25 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 29.8 t60 -59.65 -44.06 93.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.612 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.7 mt-10 -65.75 -46.72 77.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.593 ' CD1' HG13 ' A' ' 16' ' ' VAL . 30.9 mt -62.18 -38.33 88.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.641 HD13 ' HG3' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -59.73 -44.86 93.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.9 m -59.56 -36.28 75.9 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 12.8 mttm -67.99 -42.99 79.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 1.185 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.563 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -69.06 -37.29 78.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.45 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.7 OUTLIER -70.61 -46.47 63.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.473 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.1 m170 -65.29 -27.94 68.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.572 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.519 ' HA ' HD23 ' A' ' 44' ' ' LEU . 4.5 mt -56.84 -44.4 82.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.231 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.563 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.3 mp -66.94 -48.63 67.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.4 ttpt -63.69 -26.71 68.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.23 0.38 36.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.13 75.95 0.5 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.701 ' SG ' HG21 ' A' ' 53' ' ' VAL . 0.8 OUTLIER -93.2 135.29 34.53 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.16 165.46 0.18 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.999 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 -6.51 18.18 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.412 1.743 . . . . 0.0 111.057 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.81 -42.78 73.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.701 HG21 ' SG ' ' A' ' 49' ' ' CYS . 15.6 t -67.99 -37.21 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.44 ' HA ' HD12 ' A' ' 57' ' ' ILE . 53.8 mt-30 -60.01 -34.46 73.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 18.7 mmm -70.97 -39.36 72.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.944 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.6 tppt? -61.95 -30.12 70.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.581 HG12 HD11 ' A' ' 22' ' ' LEU . 97.3 mt -65.01 -35.91 76.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.43 ' HA ' ' HE3' ' A' ' 10' ' ' MET . 1.7 mtpm? -67.84 -39.64 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.42 ' OE2' ' N ' ' A' ' 59' ' ' GLU . 2.4 mm-40 -69.37 -49.69 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.441 ' CD1' HD21 ' A' ' 22' ' ' LEU . 11.4 mt -57.65 -46.19 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . 0.418 ' N ' HD21 ' A' ' 14' ' ' LEU . 81.0 t80 -69.98 -35.07 74.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.999 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -30.34 69.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.5 mtt180 -69.05 -31.3 69.98 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.462 1.101 . . . . 0.0 110.361 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 3.8 mtp85 -65.34 -17.36 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 110.313 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . 0.42 ' HA ' ' OE1' ' A' ' 6' ' ' GLU . 6.0 tp10 -71.81 -39.88 69.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -59.64 -37.27 78.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.307 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.633 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -61.53 -48.59 80.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 109.222 -179.947 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -42.68 97.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.438 1.086 . . . . 0.0 110.226 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.493 ' HB3' ' HE2' ' A' ' 10' ' ' MET . 40.4 mtp -68.02 -46.45 71.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.407 1.067 . . . . 0.0 110.953 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.443 HG23 HG21 ' A' ' 57' ' ' ILE . 2.4 t -57.19 -36.34 51.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.244 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.17 -15.68 6.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.944 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 37.6 t -91.3 -43.25 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 0.0 109.975 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.788 HD12 ' HB3' ' A' ' 18' ' ' GLU . 0.2 OUTLIER -40.96 157.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.56 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.85 -172.55 2.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.223 -179.911 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.561 HG13 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -68.04 -46.76 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.93 -39.01 76.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.054 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.788 ' HB3' HD12 ' A' ' 14' ' ' LEU . 1.3 mp0 -71.89 -47.31 53.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.915 ' O ' HD22 ' A' ' 23' ' ' LEU . 5.4 mt -58.6 -38.75 78.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.254 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -59.99 -43.85 94.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.411 HG12 ' O ' ' A' ' 18' ' ' GLU . 0.4 OUTLIER -59.76 -39.04 78.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.614 HD21 ' CD1' ' A' ' 60' ' ' LEU . 32.8 mt -58.05 -46.2 85.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.915 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -74.52 -47.7 31.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.53 -46.06 88.78 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.46 1.1 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 18.0 t80 -69.75 -23.76 63.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 0.803 . . . . 0.0 110.963 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.417 ' HB3' HD11 ' A' ' 44' ' ' LEU . . . -95.85 -4.59 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.419 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 89.27 -21.26 29.23 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 110.993 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.626 ' CD ' HD21 ' A' ' 44' ' ' LEU . 7.0 mpt_? -50.87 153.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 0.726 . . . . 0.0 110.215 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -78.31 139.52 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.62 108.45 9.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -176.32 82.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.579 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -175.97 -162.98 27.88 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.479 1.112 . . . . 0.0 111.067 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -82.42 166.31 19.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.399 0.705 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.631 ' HG3' HD13 ' A' ' 38' ' ' LEU . 3.2 tppp? -53.43 -45.08 69.31 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 t60 -59.99 -44.08 94.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.643 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -66.44 -42.87 87.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.561 ' CD1' HG13 ' A' ' 16' ' ' VAL . 30.7 mt -66.04 -39.15 89.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.631 HD13 ' HG3' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.83 -43.79 90.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.3 m -62.39 -35.93 80.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.345 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.2 mttm -65.82 -42.98 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -44.46 76.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.232 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.518 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.3 mt -65.61 -46.32 79.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.5 t-80 -61.85 -28.54 69.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.626 HD21 ' CD ' ' A' ' 28' ' ' ARG . 3.8 mt -60.26 -41.27 92.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.633 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.1 mt -64.13 -49.31 72.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.274 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -23.28 63.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.78 10.76 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 74.88 92.1 0.17 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.2 p -107.2 126.25 52.17 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.53 171.54 0.78 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -13.01 21.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.549 1.815 . . . . 0.0 111.012 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.41 -38.46 74.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.589 1.181 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.69 -37.88 21.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.787 ' HA ' HD12 ' A' ' 57' ' ' ILE . 33.9 mt-30 -59.73 -46.16 89.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 1.074 . . . . 0.0 110.292 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.9 mmt -67.3 -33.59 75.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.4 tppt? -61.9 -27.73 69.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.787 HD12 ' HA ' ' A' ' 54' ' ' GLN . 44.9 mt -64.11 -40.74 90.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -64.22 -40.06 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -70.5 -48.39 55.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.614 ' CD1' HD21 ' A' ' 22' ' ' LEU . 14.2 mt -64.96 -41.09 95.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . 0.501 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 89.1 t80 -67.94 -32.29 72.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.564 ' HA ' ' CD2' ' A' ' 65' ' ' PHE . 1.3 mtp85 -76.45 -53.54 7.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -49.62 -25.49 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.2 -33.02 73.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.264 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 62' ' ' ARG . 33.8 m-85 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -71.47 -42.7 67.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.5 mt -59.91 -39.98 87.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.422 1.076 . . . . 0.0 109.308 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.554 ' HE2' HD22 ' A' ' 45' ' ' LEU . 0.1 OUTLIER -71.49 -39.64 70.74 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -44.55 92.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.0 mtm -71.46 -43.4 66.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.438 1.086 . . . . 0.0 110.98 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.454 HG22 HD21 ' A' ' 22' ' ' LEU . 2.5 t -65.36 -42.52 93.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.26 -29.42 58.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.81 -39.38 30.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 0.0 110.022 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.44 HD22 ' HB3' ' A' ' 60' ' ' LEU . 42.9 mt -40.35 154.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -87.53 176.65 7.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.327 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.829 ' HA ' HD12 ' A' ' 19' ' ' LEU . 5.4 t -57.95 -44.35 86.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.522 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -62.26 -42.88 99.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.53 ' HG3' HD22 ' A' ' 60' ' ' LEU . 1.3 mp0 -63.09 -34.95 78.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.829 HD12 ' HA ' ' A' ' 16' ' ' VAL . 3.8 mt -67.9 -33.63 75.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.24 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -65.06 -31.8 73.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.522 HG23 ' O ' ' A' ' 17' ' ' SER . 7.0 t -66.94 -39.48 83.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.454 HD21 HG22 ' A' ' 11' ' ' VAL . 2.2 mp -58.54 -46.58 86.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.251 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.61 HD22 ' O ' ' A' ' 19' ' ' LEU . 1.4 mm? -75.38 -42.91 52.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.92 -46.33 94.3 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.52 1.138 . . . . 0.0 111.053 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -76.68 -12.31 59.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 111.065 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.28 16.08 23.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 48.06 52.74 16.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 10.6 mmp_? -122.28 170.82 9.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 110.378 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 6.6 t-20 -85.56 126.67 34.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.429 ' CG ' ' O ' ' A' ' 30' ' ' LYS . 1.2 pttt -124.96 101.21 6.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.15 94.28 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.617 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.74 -165.71 37.67 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 47.9 mtt85 -81.06 168.96 18.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 0.801 . . . . 0.0 110.28 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.842 ' HG3' HD23 ' A' ' 38' ' ' LEU . 3.1 tppt? -55.31 -40.95 71.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.2 t60 -57.86 -44.16 86.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.647 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -65.73 -45.83 81.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.265 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.464 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.7 mt -66.06 -37.79 86.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.842 HD23 ' HG3' ' A' ' 34' ' ' LYS . 1.1 mm? -58.73 -51.09 71.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 8.7 m -63.03 -36.11 82.47 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.466 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -64.87 -43.23 93.64 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.05 -42.72 72.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.5 HD22 ' CG ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -65.29 -47.11 77.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' ALA . 59.1 t-80 -60.03 -28.72 67.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.598 1.186 . . . . 0.0 109.556 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.591 HD22 ' SG ' ' A' ' 49' ' ' CYS . 3.0 mt -59.83 -44.1 94.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.554 HD22 ' HE2' ' A' ' 8' ' ' LYS . 5.7 mp -62.02 -51.71 66.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.09 -28.05 69.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.91 -10.34 59.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.67 -72.88 0.21 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.591 ' SG ' HD22 ' A' ' 44' ' ' LEU . 7.3 t 62.88 141.32 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.21 164.61 17.44 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.443 1.089 . . . . 0.0 110.04 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -16.54 20.11 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.521 1.801 . . . . 0.0 110.976 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.3 -37.87 86.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 94.8 t -70.68 -38.22 72.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.797 ' HA ' HD12 ' A' ' 57' ' ' ILE . 37.3 mt-30 -59.95 -41.81 92.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 4.0 mmt -69.57 -35.1 75.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 111.023 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.41 ' HA ' ' HG2' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -61.72 -28.09 69.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.797 HD12 ' HA ' ' A' ' 54' ' ' GLN . 46.9 mt -64.6 -44.34 96.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 109.301 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -58.32 -35.21 71.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.41 ' HG2' ' HA ' ' A' ' 56' ' ' LYS . 2.8 mm-40 -73.23 -50.34 22.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.147 . . . . 0.0 110.34 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.53 HD22 ' HG3' ' A' ' 18' ' ' GLU . 8.1 mt -59.69 -42.14 92.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.422 1.076 . . . . 0.0 109.31 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 62.0 t80 -68.88 -37.5 79.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.617 ' NH2' ' CZ ' ' A' ' 65' ' ' PHE . 0.8 OUTLIER -66.78 -52.89 38.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -44.69 -43.93 8.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 65' ' ' PHE . 9.8 mtp180 -54.73 -34.2 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.617 ' CZ ' ' NH2' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -72.91 -43.21 62.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.333 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 71.0 mt -63.3 -38.78 92.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.38 -42.36 79.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -63.34 -44.53 94.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 mtm -70.39 -40.79 73.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.549 HG23 HG21 ' A' ' 57' ' ' ILE . 2.7 t -65.87 -36.42 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.415 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.15 -12.28 18.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -101.38 -14.27 17.65 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 110.007 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.591 ' CD1' HD11 ' A' ' 22' ' ' LEU . 38.0 mt -61.71 158.94 14.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.554 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -95.54 165.27 12.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.312 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.855 HG13 ' CD1' ' A' ' 37' ' ' LEU . 77.2 t -53.0 -47.32 54.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.074 . . . . 0.0 109.315 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -34.44 71.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.939 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.475 ' CD ' HD22 ' A' ' 60' ' ' LEU . 4.3 mm-40 -72.02 -43.35 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.942 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.4 mm? -56.59 -39.69 73.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -57.86 -38.85 76.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 110.35 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.476 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -65.69 -41.2 89.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.835 HD12 HD13 ' A' ' 19' ' ' LEU . 33.6 mt -58.55 -46.45 86.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.321 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.942 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -74.19 -39.57 63.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -57.8 -35.47 75.0 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -73.38 -38.94 65.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 0.717 . . . . 0.0 111.018 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -92.18 20.07 6.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 109.261 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 42.54 59.97 2.97 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.453 1.096 . . . . 0.0 110.938 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -121.28 171.14 8.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 0.794 . . . . 0.0 110.306 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -77.2 133.66 38.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.431 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.0 -153.98 0.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.431 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.0 m-70 62.41 112.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.611 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 154.08 -163.61 31.05 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.4 mpt_? -67.88 159.3 30.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 0.789 . . . . 0.0 110.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.765 ' HG2' HD23 ' A' ' 38' ' ' LEU . 0.4 OUTLIER -66.94 -45.15 78.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.396 1.06 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 31.9 t60 -57.44 -44.49 84.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -67.49 -41.64 84.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.855 ' CD1' HG13 ' A' ' 16' ' ' VAL . 16.4 mt -68.36 -40.64 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.765 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.0 OUTLIER -58.43 -39.3 79.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 26.8 m -61.82 -36.07 80.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 10.5 mttm -68.09 -43.21 79.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.609 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -67.53 -41.12 84.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.461 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -64.58 -46.52 82.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.453 1.096 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.456 ' O ' ' N ' ' A' ' 47' ' ' ALA . 2.3 m-70 -66.89 -28.27 68.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.576 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.52 ' HA ' HD23 ' A' ' 44' ' ' LEU . 4.4 mt -56.72 -42.25 78.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 1.085 . . . . 0.0 109.281 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.57 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.3 mp -63.84 -37.55 87.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -76.61 -30.77 57.08 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.486 1.116 . . . . 0.0 109.303 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.48 8.74 17.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.92 113.63 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.572 1.17 . . . . 0.0 110.986 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -124.27 128.37 49.05 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.87 168.24 0.35 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.978 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -16.2 20.24 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.519 1.8 . . . . 0.0 110.981 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.78 91.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.9 t -74.89 -36.68 39.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.591 ' HA ' HD12 ' A' ' 57' ' ' ILE . 63.5 mt-30 -60.67 -34.24 74.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.1 mmt -71.54 -37.81 71.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -28.81 69.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.591 HD12 ' HA ' ' A' ' 54' ' ' GLN . 94.3 mt -63.93 -39.8 86.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -70.18 -42.63 72.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.15 -49.56 71.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.145 . . . . 0.0 110.331 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.498 ' CD1' HD21 ' A' ' 22' ' ' LEU . 10.8 mt -56.99 -49.97 74.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -66.33 -43.11 87.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.8 mtp180 -63.47 -52.35 61.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 29.2 mtt-85 -44.61 -51.44 9.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.5 -29.99 38.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 111.042 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -69.24 -43.87 73.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 110.335 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.685 HD23 HD12 ' A' ' 57' ' ' ILE . 1.3 mp -59.45 -43.12 93.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.232 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.0 OUTLIER -63.4 -47.95 79.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.99 -42.18 89.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.493 1.12 . . . . 0.0 110.33 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -71.49 -45.94 61.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.435 1.084 . . . . 0.0 111.046 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.705 ' HA ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -66.06 -36.63 77.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.485 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.65 -18.56 62.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.435 1.084 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -94.56 -39.14 10.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.705 HD12 ' HA ' ' A' ' 11' ' ' VAL . 83.4 mt -41.69 152.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.413 ' HG2' ' CG ' ' A' ' 18' ' ' GLU . 4.9 ptt180 -85.09 167.53 15.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 72.6 t -52.92 -46.13 52.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.256 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.595 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.3 OUTLIER -59.63 -37.02 77.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.156 . . . . 0.0 109.971 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.413 ' CG ' ' HG2' ' A' ' 15' ' ' ARG . 40.2 mt-10 -70.75 -39.52 73.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.46 HD13 ' CD2' ' A' ' 38' ' ' LEU . 2.6 mt -66.37 -33.23 75.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -62.24 -31.57 72.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.595 HG23 ' O ' ' A' ' 17' ' ' SER . 3.8 t -72.24 -38.36 61.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.539 HD21 ' CD1' ' A' ' 60' ' ' LEU . 15.2 mt -58.97 -46.41 88.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.9 mt -75.4 -45.47 38.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.22 -46.2 86.48 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -67.68 -36.3 80.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 0.754 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -82.95 -6.19 59.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 91.62 -32.07 5.49 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.588 1.18 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 32.3 mmt180 -41.14 142.69 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 0.796 . . . . 0.0 110.315 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 54.9 t30 -74.47 126.95 31.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.414 ' CG ' ' O ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -103.83 99.25 9.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.254 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.2 t-80 -158.57 134.29 8.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.564 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 125.78 -162.48 20.0 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.443 1.09 . . . . 0.0 110.947 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.87 172.32 13.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 0.79 . . . . 0.0 110.284 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.88 ' HG2' HD23 ' A' ' 38' ' ' LEU . 1.6 ttpt -63.62 -40.13 96.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.241 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -58.4 -38.2 76.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.496 1.123 . . . . 0.0 109.524 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.04 -46.25 68.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.285 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.8 mt -66.98 -39.75 87.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.88 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.4 mm? -58.88 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.1 m -60.77 -38.33 84.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.333 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -67.04 -40.82 87.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.44 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -63.47 -43.9 95.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.634 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.3 mt -66.09 -47.22 74.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.1 t-80 -59.36 -29.02 67.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.638 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.475 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.0 mt -63.56 -41.18 98.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.529 HD13 ' HE2' ' A' ' 8' ' ' LYS . 0.7 OUTLIER -66.22 -31.4 72.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.74 -24.87 28.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -87.46 10.97 15.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.22 93.39 0.2 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.418 1.074 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.8 p -98.28 126.94 43.98 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -55.0 164.38 1.24 Allowed Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.467 1.105 . . . . 0.0 109.969 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -16.83 19.99 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.46 1.768 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.22 -38.12 75.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.4 t -76.15 -34.85 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.42 ' HG2' HD21 ' A' ' 7' ' ' LEU . 29.5 mt-30 -59.73 -37.85 80.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.4 mmm -72.05 -35.12 69.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -28.81 69.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.685 HD12 HD23 ' A' ' 7' ' ' LEU . 92.1 mt -68.03 -39.03 80.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.238 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -70.19 -36.83 74.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -71.57 -49.52 39.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.539 ' CD1' HD21 ' A' ' 22' ' ' LEU . 12.8 mt -58.33 -45.38 88.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 56.9 t80 -68.64 -34.46 75.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 110.98 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.566 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 4.6 mtp180 -69.57 -51.48 34.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.3 mtp180 -48.67 -28.57 3.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.439 ' HB3' ' NH1' ' A' ' 64' ' ' ARG . 8.1 mtm105 -62.03 -25.32 67.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 111.004 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -73.05 -39.03 66.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 110.315 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.885 HD23 ' CD1' ' A' ' 57' ' ' ILE . 0.3 OUTLIER -61.22 -39.93 92.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.795 ' HE2' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -63.89 -41.34 97.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -68.52 -44.67 74.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 mmm -68.7 -45.3 71.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.589 1.18 . . . . 0.0 111.021 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.701 ' CG2' HD13 ' A' ' 57' ' ' ILE . 12.4 t -62.18 -36.48 74.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.383 1.052 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -12.61 17.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.978 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -98.6 -4.77 33.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.717 ' CD1' HD11 ' A' ' 22' ' ' LEU . 98.1 mt -75.51 151.59 37.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.354 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.631 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.6 OUTLIER -86.13 167.97 14.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 1.182 . . . . 0.0 110.346 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.658 HG13 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -53.24 -47.3 56.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.07 -42.33 94.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.572 1.17 . . . . 0.0 110.025 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.653 ' HG2' HD22 ' A' ' 60' ' ' LEU . 7.0 mt-10 -60.93 -43.31 98.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.917 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.4 mm? -56.69 -41.1 76.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -58.32 -45.0 88.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.428 HG11 HD21 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -59.22 -39.94 79.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.717 HD11 ' CD1' ' A' ' 14' ' ' LEU . 24.8 mt -58.27 -46.75 85.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.917 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -73.86 -36.86 64.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.447 1.092 . . . . 0.0 109.326 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -62.92 -27.21 69.9 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.524 1.14 . . . . 0.0 110.958 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.526 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.1 OUTLIER -77.28 -38.9 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.795 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -91.94 14.93 14.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 51.29 58.89 8.99 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.452 1.095 . . . . 0.0 111.054 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 74.4 mmt-85 -124.6 165.19 18.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 0.0 110.312 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -71.56 136.44 47.46 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.92 112.74 10.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 176.52 120.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.581 1.176 . . . . 0.0 109.669 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.92 -168.74 27.49 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.573 1.171 . . . . 0.0 110.954 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 10.5 mtp180 -72.16 169.09 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.311 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.483 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -60.62 -45.22 94.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.953 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . 0.459 ' CE1' ' HG3' ' A' ' 36' ' ' GLU . 0.3 OUTLIER -57.66 -44.52 85.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.608 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . 0.459 ' HG3' ' CE1' ' A' ' 35' ' ' HIS . 14.9 mt-10 -67.63 -41.54 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.326 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.658 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.9 mt -68.15 -39.91 82.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.61 HD13 HD11 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -58.34 -40.0 80.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.934 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 7.9 m -59.35 -40.73 87.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.461 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.46 94.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.148 . . . . 0.0 109.352 179.929 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.609 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -70.36 -39.45 74.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.442 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -67.35 -46.31 73.76 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.455 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.6 t-160 -65.14 -28.12 69.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.625 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.502 ' HA ' HD23 ' A' ' 44' ' ' LEU . 5.8 mt -57.22 -43.72 83.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.795 HD13 ' HE2' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -61.71 -50.36 72.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -65.3 -30.87 71.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.55 1.74 40.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 70.19 110.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.403 1.064 . . . . 0.0 110.962 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.654 ' SG ' HG21 ' A' ' 53' ' ' VAL . 3.9 t -119.42 138.63 52.98 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.73 168.86 0.3 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.056 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -19.0 18.44 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.433 1.754 . . . . 0.0 111.044 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.6 -38.84 92.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.654 HG21 ' SG ' ' A' ' 49' ' ' CYS . 3.6 t -75.58 -38.42 38.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -59.83 -36.53 77.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 8.2 mmt -73.03 -35.74 66.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.431 ' CE ' ' HB2' ' A' ' 59' ' ' GLU . 0.0 OUTLIER -61.84 -29.47 70.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.885 ' CD1' HD23 ' A' ' 7' ' ' LEU . 97.9 mt -63.8 -41.0 91.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.224 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -70.14 -37.02 75.16 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.431 ' HB2' ' CE ' ' A' ' 56' ' ' LYS . 1.9 mm-40 -67.93 -50.0 58.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.383 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.673 ' CD1' HD21 ' A' ' 22' ' ' LEU . 10.1 mt -59.65 -47.17 86.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 49.3 t80 -65.81 -30.61 71.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.4 1.062 . . . . 0.0 110.97 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.605 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.9 OUTLIER -76.31 -51.38 12.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 91.7 mtt180 -54.09 -24.14 16.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 110.26 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.429 ' HB3' ' NH1' ' A' ' 64' ' ' ARG . 0.9 OUTLIER -66.2 -23.61 66.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.325 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.605 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.1 -39.67 65.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.564 1.165 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.6 mt -61.23 -38.87 88.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.19 -44.07 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -43.77 90.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.26 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -71.35 -38.91 71.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.563 1.164 . . . . 0.0 110.97 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.658 HG23 HG21 ' A' ' 57' ' ' ILE . 2.7 t -70.92 -36.82 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.779 ' HA ' HD11 ' A' ' 38' ' ' LEU . 7.3 mtt -58.62 -21.3 53.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 25.7 t -90.68 -41.97 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 13' ' ' SER . 36.8 mt -40.09 158.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -105.74 177.21 4.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.607 HG22 ' HA ' ' A' ' 34' ' ' LYS . 54.9 t -57.48 -47.76 84.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.5 -40.88 79.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 109.989 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -68.87 -43.97 74.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.314 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.505 ' CB ' ' HB3' ' A' ' 37' ' ' LEU . 2.2 mt -68.28 -36.14 78.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.42 ' HG2' HD11 ' A' ' 37' ' ' LEU . 9.0 mt-30 -57.82 -39.89 78.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 110.27 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -68.46 -39.53 80.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.644 HD21 ' CD1' ' A' ' 60' ' ' LEU . 11.8 mt -58.45 -44.2 89.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.7 mt -74.37 -44.45 52.19 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.569 1.168 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -60.42 -42.37 98.93 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 110.981 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.479 ' OH ' ' HB1' ' A' ' 52' ' ' ALA . 27.5 t80 -74.04 -14.34 60.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 0.748 . . . . 0.0 110.988 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -102.58 -10.96 18.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 96.41 -31.67 7.22 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.445 1.09 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -46.66 153.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 110.311 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 57.2 t30 -79.1 128.89 33.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.44 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -105.96 -141.74 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.252 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.44 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 99.3 m-70 66.18 87.84 0.11 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.138 . . . . 0.0 109.666 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.41 172.37 45.34 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.469 1.106 . . . . 0.0 110.939 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . 0.464 ' O ' HD23 ' A' ' 37' ' ' LEU . 15.4 mmt180 -70.38 156.18 39.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 0.79 . . . . 0.0 110.256 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.607 ' HA ' HG22 ' A' ' 16' ' ' VAL . 3.6 ttpt -48.04 -43.9 30.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -59.28 -35.85 74.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.561 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.05 -49.67 42.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.529 ' N ' ' CD2' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -63.08 -41.04 99.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.34 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.779 HD11 ' HA ' ' A' ' 12' ' ' MET . 0.4 OUTLIER -58.69 -51.56 69.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 91.7 m -61.94 -37.28 84.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 110.42 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.0 mtmm -70.38 -42.48 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.301 179.93 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.02 -45.7 84.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.417 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -61.57 -45.47 93.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -62.53 -29.49 70.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.569 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.431 HD23 ' HA ' ' A' ' 44' ' ' LEU . 4.1 mt -66.56 -40.11 88.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.84 -50.53 73.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.91 -27.03 64.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -88.0 11.05 16.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 67.49 114.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -121.49 132.25 54.61 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.04 163.51 0.68 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 -12.03 21.42 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.484 1.781 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.479 ' HB1' ' OH ' ' A' ' 25' ' ' TYR . . . -70.67 -42.71 70.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 32.5 t -70.3 -36.53 67.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 109.251 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.573 ' HA ' HD12 ' A' ' 57' ' ' ILE . 79.2 mt-30 -59.91 -37.39 79.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.171 . . . . 0.0 110.355 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.5 mmt -69.19 -36.75 77.65 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.984 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.437 ' HG3' HD11 ' A' ' 60' ' ' LEU . 5.1 tptt -62.55 -29.17 70.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.658 HG21 HG23 ' A' ' 11' ' ' VAL . 68.4 mt -68.73 -37.59 77.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.93 -43.12 72.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.57 1.169 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -63.84 -49.9 70.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 110.253 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.644 ' CD1' HD21 ' A' ' 22' ' ' LEU . 13.4 mt -56.89 -45.6 82.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 41.2 t80 -70.02 -40.01 75.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -65.45 -37.12 85.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 78.9 mtt180 -74.86 -37.07 62.3 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.388 1.055 . . . . 0.0 110.335 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -107.94 47.02 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.971 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -68.42 -40.23 81.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.25 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 36.6 mt -60.82 -38.81 86.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -50.76 65.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.252 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.63 -43.39 93.84 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.541 1.151 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.571 ' HE1' HG22 ' A' ' 57' ' ' ILE . 57.8 mtp -68.07 -45.47 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.7 t -61.92 -36.31 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.9 mtt -59.75 -20.98 59.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.945 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.62 1.02 53.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.965 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.433 HD22 ' HB3' ' A' ' 60' ' ' LEU . 84.6 mt -86.86 147.35 25.84 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.549 1.156 . . . . 0.0 109.341 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.597 ' O ' HD23 ' A' ' 19' ' ' LEU . 22.1 ptt180 -100.26 177.64 5.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.448 HG13 ' CD1' ' A' ' 37' ' ' LEU . 44.0 t -52.08 -47.22 43.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.92 -43.04 81.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.622 ' CD ' HD22 ' A' ' 60' ' ' LEU . 6.2 mm-40 -72.16 -39.68 68.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.597 HD23 ' O ' ' A' ' 15' ' ' ARG . 3.9 mm? -59.56 -45.31 92.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.409 ' CG ' ' O ' ' A' ' 16' ' ' VAL . 1.4 mm100 -58.97 -32.98 70.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.623 HG11 HD21 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -67.15 -47.4 81.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.275 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.469 ' HG ' ' CG1' ' A' ' 53' ' ' VAL . 0.6 OUTLIER -58.27 -45.22 88.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 27' ' ' GLY . 6.0 mt -70.8 -51.87 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.31 -46.39 86.67 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.604 ' OH ' ' HB1' ' A' ' 52' ' ' ALA . 19.7 t80 -73.66 -10.95 60.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 0.764 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.02 -11.38 16.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.43 -34.11 5.05 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.482 1.114 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -46.62 154.43 0.31 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.494 0.761 . . . . 0.0 110.31 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 29.5 t30 -78.21 145.16 35.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.287 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -128.57 110.66 12.45 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.453 1.096 . . . . 0.0 109.253 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -170.71 96.56 0.23 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.603 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 167.08 -171.22 41.8 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.89 173.83 12.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 0.74 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.511 ' HD3' HD21 ' A' ' 38' ' ' LEU . 2.9 ttmt -61.31 -43.31 99.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.142 . . . . 0.0 109.311 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 7.0 t60 -58.9 -44.86 91.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -67.07 -42.72 84.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.343 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.448 ' CD1' HG13 ' A' ' 16' ' ' VAL . 24.2 mt -68.13 -37.9 81.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.511 HD21 ' HD3' ' A' ' 34' ' ' LYS . 1.2 mm? -58.26 -48.25 81.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.221 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 89.7 m -62.39 -36.02 81.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.417 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.9 mtmt -62.52 -43.08 99.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.414 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -69.83 -44.09 70.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.453 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.3 mt -62.34 -47.22 85.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -62.58 -30.49 71.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.581 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.765 HD22 ' SG ' ' A' ' 49' ' ' CYS . 4.2 mt -65.18 -44.06 89.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.277 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.2 mt -56.86 -34.41 67.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.48 -27.8 31.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -81.16 -12.05 59.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 79.06 124.38 0.4 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.765 ' SG ' HD22 ' A' ' 44' ' ' LEU . 67.2 m -130.65 159.63 36.66 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -58.7 164.09 4.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 109.968 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -12.65 21.57 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.464 1.771 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.604 ' HB1' ' OH ' ' A' ' 25' ' ' TYR . . . -71.03 -38.48 72.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.469 ' CG1' ' HG ' ' A' ' 22' ' ' LEU . 2.9 t -72.51 -37.12 56.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.327 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.853 ' HA ' HD12 ' A' ' 57' ' ' ILE . 20.4 mt-30 -59.51 -43.18 93.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.5 mmt -69.06 -34.67 75.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.494 ' HD2' HD11 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.95 -27.8 69.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.338 179.93 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.853 HD12 ' HA ' ' A' ' 54' ' ' GLN . 40.5 mt -63.43 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.9 mtpt -69.98 -40.76 75.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -71.34 -45.6 62.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.623 HD21 HG11 ' A' ' 21' ' ' VAL . 18.2 mt -59.83 -49.32 78.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 77.7 t80 -65.68 -39.92 91.81 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.449 ' HB3' ' NH1' ' A' ' 62' ' ' ARG . 3.1 mtp-105 -62.07 -56.44 18.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 19.8 mtp180 -44.6 -47.46 10.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.068 . . . . 0.0 110.344 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.43 ' HE ' ' NE ' ' A' ' 15' ' ' ARG . 6.1 mtt-85 -93.94 32.36 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 110.287 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -73.04 -45.81 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.232 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mt -60.53 -35.08 75.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.318 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.62 -49.93 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 109.253 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -59.24 -44.45 92.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -67.22 -46.37 74.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 0.0 110.979 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.444 HG12 ' CD1' ' A' ' 38' ' ' LEU . 2.3 t -57.72 -36.18 53.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.8 mmm -66.72 -7.78 23.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.7 t -100.96 -29.05 12.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.009 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.474 ' N ' HD23 ' A' ' 14' ' ' LEU . 0.1 OUTLIER -54.51 154.33 4.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.485 ' O ' HD23 ' A' ' 19' ' ' LEU . 9.7 mtp180 -81.34 166.67 20.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 110.359 179.893 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.737 HG13 ' CD1' ' A' ' 37' ' ' LEU . 13.0 t -55.01 -45.31 76.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.01 -35.69 71.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -42.43 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.908 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.1 mm? -56.6 -41.58 77.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 56.0 mt-30 -58.39 -38.96 78.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.628 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -64.62 -39.63 86.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.433 HD23 HG12 ' A' ' 21' ' ' VAL . 8.3 mt -58.54 -46.43 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.908 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.31 -49.09 20.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.85 -46.31 83.73 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.477 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 10.2 t80 -67.45 -12.31 59.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 111.003 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.77 -13.23 14.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 101.49 -34.36 5.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.45 1.093 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 35.0 mmt180 -44.05 159.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.258 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -82.12 146.27 29.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.88 114.82 15.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -174.1 118.7 0.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.654 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 142.49 -167.97 25.99 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.457 1.098 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.58 -178.53 4.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 0.793 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.472 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 6.0 tttp -69.04 -45.11 71.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -57.38 -44.56 84.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.613 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -69.16 -40.19 78.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.737 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.6 mt -68.37 -38.88 81.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.525 HD13 HD11 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -58.32 -41.36 84.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.249 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.9 m -58.9 -40.66 85.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -65.01 -43.04 93.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.516 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -69.83 -41.68 74.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.451 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.8 OUTLIER -65.82 -44.61 85.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.923 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.467 ' O ' ' N ' ' A' ' 47' ' ' ALA . 23.8 t-160 -65.14 -28.24 69.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.498 ' HA ' HD23 ' A' ' 44' ' ' LEU . 5.4 mt -59.45 -44.31 92.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.286 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.44 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.1 mp -65.09 -52.52 55.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -62.46 -27.8 69.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.467 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.25 5.43 23.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.434 1.083 . . . . 0.0 109.264 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 78.96 67.64 1.58 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.403 ' O ' ' SG ' ' A' ' 49' ' ' CYS . 15.5 p -72.65 124.81 26.03 Favored 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.53 166.09 0.31 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.982 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -13.38 21.42 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.502 1.79 . . . . 0.0 110.986 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.19 -43.01 68.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 4.6 t -75.71 -31.24 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.674 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.3 mt-30 -59.89 -41.88 92.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 110.266 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 19.1 mmt -71.75 -33.45 68.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.427 ' HE2' ' CE2' ' A' ' 25' ' ' TYR . 1.6 tppt? -61.85 -27.65 68.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.674 HD12 ' HA ' ' A' ' 54' ' ' GLN . 59.3 mt -63.07 -42.96 98.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.24 -39.2 75.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -68.88 -50.07 52.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.628 HD11 ' CG1' ' A' ' 21' ' ' VAL . 11.7 mt -60.91 -43.61 98.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 65.8 t80 -70.14 -45.1 67.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 65' ' ' PHE . 66.6 mtt180 -54.65 -61.21 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.31 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 34.2 mtp85 -39.25 -36.45 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 110.311 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.414 ' NH2' ' HD2' ' A' ' 15' ' ' ARG . 2.6 mtt-85 -102.97 49.96 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.379 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 62' ' ' ARG . 4.5 p90 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.546 1.154 . . . . 0.0 111.024 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -71.58 -40.91 69.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 64.4 mt -60.63 -40.85 93.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -65.97 -40.79 91.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -66.54 -42.85 86.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.261 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.596 ' HE1' HG22 ' A' ' 57' ' ' ILE . 67.1 mtp -70.81 -40.97 72.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 111.05 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 3.0 t -67.86 -36.54 76.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.629 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -66.49 -8.29 25.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.966 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.74 -2.57 23.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.467 HD22 ' HG2' ' A' ' 18' ' ' GLU . 73.1 mt -73.97 154.58 39.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.411 ' HG3' ' NH1' ' A' ' 64' ' ' ARG . 7.0 mtt180 -95.27 167.83 11.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.261 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 76.7 t -52.95 -36.13 23.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.68 -38.68 91.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.022 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.926 ' HG3' HD22 ' A' ' 60' ' ' LEU . 1.5 mp0 -71.08 -41.62 70.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.467 HD12 ' HB2' ' A' ' 41' ' ' ALA . 3.1 mm? -57.24 -45.05 84.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.3 mt-30 -60.08 -38.81 84.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.54 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -68.65 -43.38 83.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.32 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.515 ' HG ' HG13 ' A' ' 53' ' ' VAL . 0.3 OUTLIER -59.35 -46.45 88.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.907 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 27' ' ' GLY . 5.2 mt -72.53 -50.32 26.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.93 -46.0 91.37 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.517 1.136 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 33.4 t80 -70.46 -12.98 61.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 0.722 . . . . 0.0 110.959 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.28 -10.19 16.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.63 -37.14 3.52 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.3 mmt180 -42.86 155.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.735 . . . . 0.0 110.26 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.1 t-20 -80.52 145.66 31.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.7 -153.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 77.72 124.37 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.555 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 139.56 -164.19 26.03 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.463 1.102 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 165.75 24.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 0.786 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.719 ' HG2' HD23 ' A' ' 38' ' ' LEU . 5.4 tttp -67.63 -44.83 77.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -57.69 -43.95 85.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.636 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.3 mt-10 -64.79 -44.36 90.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.262 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 25.6 mt -67.96 -43.18 79.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.258 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.719 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.1 mm? -58.62 -41.51 86.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -59.93 -37.94 80.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.446 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.5 mtpt -72.24 -41.57 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.467 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -62.13 -41.74 98.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.424 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -65.41 -42.78 92.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 5.1 m170 -64.92 -29.81 70.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.649 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.438 HD23 ' HA ' ' A' ' 44' ' ' LEU . 3.2 mt -62.32 -40.61 96.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.7 mt -64.92 -34.07 77.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.297 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -82.17 -26.93 32.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.95 -4.44 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 104.73 -74.02 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 5.2 t 62.97 139.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.03 164.75 5.7 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 110.008 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -17.9 19.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.498 1.789 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.16 -37.94 89.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.515 HG13 ' HG ' ' A' ' 22' ' ' LEU . 48.5 t -70.94 -39.99 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.829 ' HA ' HD12 ' A' ' 57' ' ' ILE . 40.1 mt-30 -59.68 -38.03 80.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -36.68 65.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.58 -27.44 68.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.829 HD12 ' HA ' ' A' ' 54' ' ' GLN . 56.0 mt -60.82 -42.96 94.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.353 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.5 mtpt -70.12 -43.35 71.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.82 -46.93 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 110.293 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.926 HD22 ' HG3' ' A' ' 18' ' ' GLU . 14.7 mt -63.52 -46.86 84.1 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 39.8 t80 -67.93 -29.01 67.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 -74.67 -21.21 59.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.249 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 87.4 mtt-85 -80.98 -26.91 36.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.411 ' NH1' ' HG3' ' A' ' 15' ' ' ARG . 4.3 mtp85 -74.03 -10.57 59.76 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 110.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.522 ' CD1' ' C ' ' A' ' 65' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 110.965 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -72.98 -44.81 60.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 110.298 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.501 HD13 ' OE1' ' A' ' 54' ' ' GLN . 2.5 mt -63.39 -38.57 91.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.34 -50.73 66.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -60.4 -41.9 94.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 110.236 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.448 ' O ' HD23 ' A' ' 14' ' ' LEU . 0.4 OUTLIER -68.55 -45.58 71.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 111.067 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 1.081 ' CG2' HD13 ' A' ' 57' ' ' ILE . 2.9 t -56.16 -35.7 43.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 34.4 mtt -64.88 -8.05 13.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 28.0 t -94.4 -29.01 15.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.494 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER -52.72 157.42 1.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.487 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -103.39 168.95 8.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.316 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.607 HG13 ' CD1' ' A' ' 37' ' ' LEU . 75.4 t -52.72 -41.29 37.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.09 -42.67 99.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.145 . . . . 0.0 109.987 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' OE1' ' A' ' 18' ' ' GLU . 1.1 mm-40 -70.82 -41.83 71.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.248 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.501 HD13 HD12 ' A' ' 22' ' ' LEU . 3.3 mm? -56.64 -36.67 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.3 -41.52 84.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.702 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -68.18 -40.03 82.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.501 HD12 HD13 ' A' ' 19' ' ' LEU . 13.7 mt -58.9 -46.35 88.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' GLY . 2.2 mt -75.21 -49.03 20.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.359 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.14 -45.08 88.44 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.464 1.102 . . . . 0.0 110.987 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.484 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 13.7 t80 -70.91 -13.46 62.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.94 -9.28 16.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.144 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 90.46 -26.24 10.97 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? -48.38 155.51 0.5 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 0.0 110.301 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -82.87 127.69 33.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.243 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.429 ' HA ' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -102.34 -150.63 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 109.297 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.1 t-160 78.49 119.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.533 1.145 . . . . 0.0 109.58 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 140.69 -166.79 25.79 Favored Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 4.2 mtt180 -74.74 169.0 18.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.758 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.476 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 5.9 ttmt -68.87 -45.67 70.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 49.4 t60 -58.44 -44.65 89.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.6 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -67.04 -41.05 87.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.607 ' CD1' HG13 ' A' ' 16' ' ' VAL . 14.0 mt -68.36 -40.85 81.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.699 ' CD1' HG12 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -58.73 -39.37 80.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 109.337 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 98.1 m -59.89 -39.92 86.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.47 179.929 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.435 ' HD2' ' CD1' ' A' ' 23' ' ' LEU . 15.3 mtmt -67.15 -39.84 86.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.36 -39.72 77.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.403 1.064 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.515 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.2 mt -66.89 -46.92 73.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.4 ' O ' ' N ' ' A' ' 47' ' ' ALA . 11.2 m170 -60.22 -29.16 68.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.679 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 44' ' ' LEU . 3.1 mt -62.64 -38.58 90.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.315 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 42' ' ' LEU . 1.1 mt -63.83 -25.68 68.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.6 -25.43 16.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -89.33 10.93 20.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 80.47 91.51 0.48 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.502 1.126 . . . . 0.0 111.02 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 16.5 p -99.6 124.94 45.29 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.84 165.75 4.24 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -19.59 17.78 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.579 1.831 . . . . 0.0 111.083 179.917 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.11 -39.01 79.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.334 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -75.37 -42.51 43.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.501 ' OE1' HD13 ' A' ' 7' ' ' LEU . 4.9 mt-30 -59.66 -34.05 72.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.237 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.1 tpp -73.13 -37.51 66.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.435 ' O ' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.48 -27.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 1.081 HD13 ' CG2' ' A' ' 11' ' ' VAL . 89.5 mt -66.25 -40.13 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.34 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 35.2 mttt -70.38 -38.42 74.73 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -71.22 -50.36 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.373 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.702 HD11 HG11 ' A' ' 21' ' ' VAL . 4.6 mt -60.48 -42.79 97.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . 0.424 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 20.9 t80 -70.02 -42.24 73.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.64 -62.24 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 57.9 mtt180 -48.91 -36.91 18.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.79 38.77 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 110.321 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 17.1 p90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.039 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . 0.479 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 1.4 tt0 -69.46 -40.68 76.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.465 HD13 ' HA ' ' A' ' 7' ' ' LEU . 3.3 mm? -62.43 -37.44 85.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.533 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -65.48 -47.08 77.3 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.549 1.156 . . . . 0.0 109.391 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.53 -43.01 91.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.323 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.479 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 77.7 mtp -65.01 -45.95 83.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.989 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.537 HG23 HD13 ' A' ' 57' ' ' ILE . 2.6 t -61.36 -36.47 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.553 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.71 -12.39 23.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.075 . . . . 0.0 110.966 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 36.6 t -102.11 -1.53 31.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.963 -179.927 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.656 ' CD1' HD11 ' A' ' 22' ' ' LEU . 95.1 mt -82.47 150.21 27.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.577 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.0 ptm180 -91.49 171.16 9.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.278 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.517 HG23 ' HB2' ' A' ' 34' ' ' LYS . 5.7 t -52.57 -45.95 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 179.921 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.69 -40.08 86.69 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.562 1.164 . . . . 0.0 109.962 -179.923 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.569 ' HG2' HD22 ' A' ' 60' ' ' LEU . 22.9 mt-10 -64.98 -44.37 89.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.929 HD13 HD12 ' A' ' 22' ' ' LEU . 4.3 mm? -57.56 -39.82 77.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 36.6 mt-30 -58.01 -32.23 67.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.266 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.549 HG11 HD21 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -73.43 -41.31 56.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.929 HD12 HD13 ' A' ' 19' ' ' LEU . 30.6 mt -58.83 -47.61 84.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.717 HD13 ' HD2' ' A' ' 40' ' ' LYS . 14.3 mt -76.04 -45.28 35.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.11 -45.59 87.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.499 1.124 . . . . 0.0 110.964 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -73.05 -12.3 60.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 0.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.11 -9.84 17.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 91.15 -31.99 5.4 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.554 ' HG3' HD21 ' A' ' 44' ' ' LEU . 4.7 mmp_? -43.46 158.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 0.778 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.6 t-20 -79.53 146.01 32.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -133.3 116.08 15.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.4 m-70 -175.44 103.19 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.627 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 159.94 -170.69 36.13 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.411 1.069 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.76 174.43 10.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 0.762 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.777 ' HG2' HD23 ' A' ' 38' ' ' LEU . 15.3 ttpt -62.76 -45.94 90.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -58.24 -44.37 88.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -43.76 91.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.148 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.32 -42.74 78.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.224 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.777 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.2 mm? -60.39 -43.43 96.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 24.0 m -57.58 -43.45 84.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.432 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.717 ' HD2' HD13 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -72.42 -43.77 63.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.731 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -56.7 -36.32 69.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.533 HD13 ' HG2' ' A' ' 8' ' ' LYS . 0.9 OUTLIER -71.33 -45.15 63.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.449 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.5 m-70 -66.96 -27.85 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.58 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.554 HD21 ' HG3' ' A' ' 28' ' ' ARG . 1.8 mt -56.01 -32.54 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -68.8 -29.98 68.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.54 -24.1 19.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.361 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.09 2.37 27.57 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 85.91 106.81 0.73 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -138.87 109.76 6.74 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -48.79 171.15 0.11 Allowed Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.16 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.89 -3.79 14.43 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.569 1.826 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.44 -45.89 74.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.237 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 18.2 t -68.08 -33.71 62.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.386 1.054 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.432 ' HA ' HD12 ' A' ' 57' ' ' ILE . 40.9 mt-30 -59.84 -41.25 91.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.597 1.186 . . . . 0.0 110.273 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.4 mmt -61.09 -42.94 99.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.83 -35.83 79.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.537 HD13 HG23 ' A' ' 11' ' ' VAL . 96.3 mt -60.49 -35.82 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 27.9 mttt -69.61 -44.29 71.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -62.54 -49.94 73.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.433 1.083 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.569 HD22 ' HG2' ' A' ' 18' ' ' GLU . 6.0 mt -57.81 -46.78 84.18 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -64.73 -45.02 88.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.047 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.444 ' HB3' ' NH1' ' A' ' 62' ' ' ARG . 4.1 mtp-105 -62.9 -56.59 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.396 1.06 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 46.4 mtt85 -42.45 -28.62 0.22 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 65' ' ' PHE . 0.2 OUTLIER -84.52 -49.05 8.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.407 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.616 1.197 . . . . 0.0 111.041 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.25 -43.47 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.404 ' O ' HG23 ' A' ' 11' ' ' VAL . 6.4 mt -60.02 -39.65 86.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.365 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.405 ' HG3' HD22 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -57.35 -51.38 69.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.28 -36.8 85.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.416 ' O ' HD23 ' A' ' 14' ' ' LEU . 3.2 mtm -69.52 -45.89 67.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.525 HG23 HG21 ' A' ' 57' ' ' ILE . 16.1 t -56.16 -35.69 43.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.915 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -61.54 -10.89 8.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.5 t -94.6 -12.92 26.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.54 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -64.76 153.99 38.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.26 169.2 10.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 84.1 t -53.74 -47.18 62.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.367 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.82 -42.97 85.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.459 ' CA ' ' OE1' ' A' ' 18' ' ' GLU . 1.0 OUTLIER -67.71 -38.89 84.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 19' ' ' LEU . 1.8 mm? -56.55 -45.88 80.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' GLY . 19.8 mt-30 -61.99 -31.86 72.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.694 HG11 HD11 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -66.27 -46.32 87.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.413 ' N ' HG12 ' A' ' 21' ' ' VAL . 1.3 mp -57.28 -47.43 81.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.443 HD22 ' O ' ' A' ' 19' ' ' LEU . 1.6 mm? -72.2 -33.7 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -67.9 -37.21 87.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.531 1.144 . . . . 0.0 110.943 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.419 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.3 OUTLIER -67.61 -39.14 84.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 0.748 . . . . 0.0 110.991 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -86.19 -8.54 57.73 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.53 -27.87 7.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.9 mmt-85 -40.08 151.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 0.758 . . . . 0.0 110.257 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 56.2 t30 -75.95 137.24 40.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -111.99 -153.27 0.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.469 ' CB ' ' O ' ' A' ' 30' ' ' LYS . 4.9 t-160 85.17 147.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.634 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 113.05 -177.83 18.38 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.587 1.179 . . . . 0.0 110.944 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . 0.465 ' CG ' ' HG3' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -64.26 169.92 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 0.759 . . . . 0.0 110.269 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.812 ' HG3' HD23 ' A' ' 38' ' ' LEU . 1.9 tptm -69.2 -39.19 78.77 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . 0.424 ' HB3' ' CD ' ' A' ' 33' ' ' ARG . 15.5 t60 -57.46 -44.92 85.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.557 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . 0.465 ' HG3' ' CG ' ' A' ' 33' ' ' ARG . 2.4 mm-40 -68.77 -41.39 78.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 40.8 mt -68.47 -37.67 80.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.915 HD11 ' HA ' ' A' ' 12' ' ' MET . 0.8 OUTLIER -58.25 -45.14 88.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . 0.478 ' CG2' ' CE1' ' A' ' 43' ' ' HIS . 27.6 m -62.97 -35.81 81.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 110.431 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.06 -43.52 98.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.17 -47.47 61.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.48 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.4 mt -61.71 -44.35 97.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.478 ' CE1' ' CG2' ' A' ' 39' ' ' THR . 24.5 m170 -63.72 -29.53 70.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.567 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.49 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.6 mt -61.28 -40.33 93.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -66.75 -26.51 67.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.581 1.175 . . . . 0.0 109.31 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 21.5 mtmt -89.03 -28.5 20.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -84.19 4.75 29.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 69.23 1.38 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.54 1.15 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 22.6 p -69.21 139.96 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -66.4 164.87 27.43 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.965 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -25.25 12.04 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.34 -37.84 77.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.419 HG22 ' HD2' ' A' ' 25' ' ' TYR . 2.8 t -75.22 -35.03 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.619 ' HA ' HD12 ' A' ' 57' ' ' ILE . 26.5 mt-30 -59.92 -44.89 94.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.264 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.1 mmt -69.82 -32.48 70.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.984 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.4 tppt? -61.57 -27.32 68.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.619 HD12 ' HA ' ' A' ' 54' ' ' GLN . 62.3 mt -59.9 -43.54 92.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -69.18 -43.06 74.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.87 -50.19 71.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.694 HD11 HG11 ' A' ' 21' ' ' VAL . 14.2 mt -63.71 -44.72 92.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . 0.428 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 29.7 t80 -69.31 -28.72 66.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 110.986 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 58' ' ' LYS . 2.4 mtp180 -73.19 -42.43 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.237 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -79.86 4.08 17.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.05 -10.43 30.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.341 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.49 -42.24 95.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.225 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.6 mt -61.91 -42.24 98.85 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.875 ' HE3' HD13 ' A' ' 45' ' ' LEU . 0.1 OUTLIER -68.2 -45.98 71.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -58.2 -44.07 87.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.581 ' SD ' ' CD2' ' A' ' 61' ' ' TYR . 64.1 mtm -71.38 -45.55 62.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 111.017 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.642 ' HA ' HD12 ' A' ' 14' ' ' LEU . 2.6 t -62.74 -39.45 84.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.377 1.048 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.29 -28.28 64.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 38.1 t -84.88 -37.86 20.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.072 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.642 HD12 ' HA ' ' A' ' 11' ' ' VAL . 81.7 mt -44.34 156.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -98.92 176.41 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.77 HG22 ' HA ' ' A' ' 34' ' ' LYS . 54.1 t -59.05 -47.5 89.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.72 -42.06 83.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.943 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.428 ' OE1' ' CA ' ' A' ' 18' ' ' GLU . 1.2 mm-40 -68.51 -40.82 80.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.764 ' O ' HD22 ' A' ' 23' ' ' LEU . 5.0 mt -66.53 -36.29 82.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.665 ' HG2' HD11 ' A' ' 37' ' ' LEU . 17.3 mt-30 -57.94 -42.07 84.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.278 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.614 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -61.26 -38.86 80.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.243 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.438 HD21 ' CD1' ' A' ' 60' ' ' LEU . 33.5 mt -57.86 -46.45 84.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.327 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.764 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -74.08 -46.59 41.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.63 -46.15 89.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.547 1.154 . . . . 0.0 110.961 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 20.6 t80 -71.65 -10.01 59.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.752 . . . . 0.0 110.954 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.57 -11.58 15.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 92.86 -23.89 26.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.42 1.075 . . . . 0.0 111.0 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.75 161.24 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -84.13 123.68 30.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.422 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.9 OUTLIER -105.46 -145.4 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 0.9 OUTLIER 63.67 84.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.594 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -166.56 179.1 40.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . 0.505 ' O ' HD23 ' A' ' 37' ' ' LEU . 29.5 mtt180 -72.71 155.88 39.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.77 ' HA ' HG22 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -47.97 -42.39 27.54 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.4 t60 -64.87 -34.46 78.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 109.537 -179.913 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -71.21 -49.65 41.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.77 ' HG ' HG13 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -57.93 -43.42 86.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.99 -49.19 77.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 44.4 m -59.48 -35.76 74.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.452 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -43.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -46.38 71.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.453 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.0 OUTLIER -58.48 -42.88 88.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.7 t-80 -69.78 -28.84 66.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.503 ' CD1' ' CD1' ' A' ' 23' ' ' LEU . 4.7 mt -63.7 -41.33 98.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.875 HD13 ' HE3' ' A' ' 8' ' ' LYS . 3.3 mt -65.46 -46.04 81.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.8 mtmp? -70.94 -26.29 63.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.63 -7.57 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 101.81 -76.68 0.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.407 1.067 . . . . 0.0 110.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 8.9 t 62.47 145.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -62.49 163.06 16.13 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -14.13 21.09 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 110.946 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.67 -39.83 91.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.31 -40.1 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -60.5 -35.26 75.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 14.6 mmm -73.21 -37.15 66.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.08 -28.0 69.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.378 179.923 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.632 HD13 ' CG2' ' A' ' 11' ' ' VAL . 82.8 mt -63.01 -36.58 76.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -38.31 75.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.26 -49.79 52.9 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.482 1.114 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.614 HD11 HG11 ' A' ' 21' ' ' VAL . 7.1 mt -60.98 -48.96 79.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . 0.581 ' CD2' ' SD ' ' A' ' 10' ' ' MET . 25.3 t80 -61.64 -44.75 96.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.961 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 1.0 OUTLIER -56.25 -56.81 16.47 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 110.287 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.552 ' O ' ' CE2' ' A' ' 65' ' ' PHE . 3.8 mtt-85 -39.83 -36.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . 0.563 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -77.85 -43.62 29.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.32 179.949 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.563 ' CD1' ' O ' ' A' ' 64' ' ' ARG . 10.2 p90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . 0.486 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -60.36 -39.8 88.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -59.35 -34.23 72.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.433 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -67.5 -51.16 54.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.63 -41.08 94.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.251 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.486 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 50.9 mtp -67.22 -46.6 73.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.443 ' CG2' HD13 ' A' ' 57' ' ' ILE . 2.1 t -56.14 -35.22 41.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . 0.79 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -63.8 -9.41 14.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 0.0 110.942 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 0.5 OUTLIER -98.43 -48.04 5.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.586 HD11 ' HB2' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -39.27 156.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.817 ' O ' HD12 ' A' ' 19' ' ' LEU . 3.3 mmt180 -96.04 169.29 10.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.586 HG13 ' CD1' ' A' ' 37' ' ' LEU . 30.4 t -52.77 -46.58 51.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.94 -42.81 80.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.956 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.581 ' HB3' HD12 ' A' ' 14' ' ' LEU . 4.9 mm-40 -69.96 -43.18 72.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.817 HD12 ' O ' ' A' ' 15' ' ' ARG . 1.0 OUTLIER -64.63 -35.47 81.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -58.09 -37.06 73.77 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.264 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.485 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -67.87 -39.15 81.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.633 HD21 ' CD1' ' A' ' 60' ' ' LEU . 24.6 mt -58.39 -47.15 84.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.829 HD13 ' HD2' ' A' ' 40' ' ' LYS . 10.1 mt -76.16 -48.22 21.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.417 1.073 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.93 -46.2 84.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.129 . . . . 0.0 111.025 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.485 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 18.0 t80 -71.21 -30.26 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.78 . . . . 0.0 111.074 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -88.69 5.52 42.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 86.05 -43.45 3.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.689 ' HG3' HD21 ' A' ' 44' ' ' LEU . 5.5 mmp_? -40.47 134.83 1.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.317 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -71.15 146.23 49.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.156 . . . . 0.0 109.317 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.19 112.55 17.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 109.238 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.8 p-80 -164.2 127.36 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.599 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 131.58 -164.5 23.52 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.037 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -82.28 164.99 20.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.359 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.879 ' HG2' HD23 ' A' ' 38' ' ' LEU . 16.9 ttpt -56.3 -36.98 69.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.36 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -57.84 -43.73 86.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -45.21 82.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.928 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.586 ' CD1' HG13 ' A' ' 16' ' ' VAL . 10.7 mt -66.45 -35.96 81.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.412 1.07 . . . . 0.0 109.371 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.879 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.3 mm? -64.06 -51.67 62.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 3.7 m -58.56 -42.01 86.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.829 ' HD2' HD13 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -71.23 -43.64 66.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.397 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.411 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -55.61 -35.44 65.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.273 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.6 mt -76.27 -46.58 27.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.469 ' O ' ' N ' ' A' ' 47' ' ' ALA . 48.4 m170 -62.67 -28.38 69.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.587 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.689 HD21 ' HG3' ' A' ' 28' ' ' ARG . 0.9 OUTLIER -56.81 -40.13 75.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.433 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -66.08 -39.38 89.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -76.26 -25.23 54.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.75 11.13 13.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 73.49 114.61 0.07 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.576 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.8 OUTLIER -134.92 117.66 16.07 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -45.49 169.08 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -7.44 19.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.549 1.815 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.15 -38.62 72.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.0 t -81.43 -41.4 18.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.402 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.9 mt-30 -59.66 -38.73 82.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.258 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.39 -38.42 65.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.453 ' HG3' ' CD1' ' A' ' 60' ' ' LEU . 0.9 OUTLIER -61.66 -27.56 68.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.443 HD13 ' CG2' ' A' ' 11' ' ' VAL . 62.6 mt -60.85 -42.22 91.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 mttm -70.24 -37.84 75.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -64.06 -50.28 69.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.633 ' CD1' HD21 ' A' ' 22' ' ' LEU . 4.8 mt -65.2 -38.72 91.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' TYR . . . . . 0.459 ' HB2' HD21 ' A' ' 14' ' ' LEU . 44.3 t80 -67.42 -40.81 85.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 9.1 mtp180 -68.02 -54.39 18.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 73.1 mtt-85 -42.54 -37.33 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -96.38 43.55 1.08 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.515 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 23.3 p90 . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.8 mmt . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.554 0.216 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -173.86 -166.04 0.28 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.7 t0 -146.65 178.6 8.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 30.2 t -94.85 32.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -128.39 -45.36 1.36 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . 0.441 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.9 OUTLIER -63.5 -38.91 92.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mt -59.17 -42.31 90.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.18 -51.0 68.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.409 ' HA ' ' OE1' ' A' ' 9' ' ' GLN . 5.5 mm-40 -59.94 -41.23 91.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.267 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.46 ' CE ' ' HG2' ' A' ' 58' ' ' LYS . 85.7 mtp -65.56 -46.14 80.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.96 ' CG2' HD13 ' A' ' 57' ' ' ILE . 17.6 t -63.14 -36.77 77.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.639 ' HA ' HD11 ' A' ' 38' ' ' LEU . 3.0 mtt -63.74 -10.98 22.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.985 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 21.9 t -102.05 4.84 40.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.036 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.966 ' CD1' HD11 ' A' ' 22' ' ' LEU . 88.5 mt -89.18 148.44 23.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.592 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.7 ptm180 -90.49 171.25 9.55 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.331 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.677 HG13 ' CD1' ' A' ' 37' ' ' LEU . 82.7 t -52.95 -46.13 52.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -42.54 86.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.876 ' HG2' HD22 ' A' ' 60' ' ' LEU . 6.7 mt-10 -65.71 -44.83 84.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.847 HD13 HD12 ' A' ' 22' ' ' LEU . 4.3 mm? -56.56 -38.41 71.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 24' ' ' GLY . 5.0 mt-30 -58.45 -34.47 70.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.425 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -72.8 -42.92 61.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.966 HD11 ' CD1' ' A' ' 14' ' ' LEU . 29.2 mt -59.3 -46.78 87.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' GLY . 3.9 mt -75.52 -47.23 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.401 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -56.16 -44.18 88.8 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.411 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 30.8 t80 -74.0 -14.79 61.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.999 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.7 -12.36 18.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.45 -32.96 5.78 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 0.0 111.025 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.43 ' HG3' HD11 ' A' ' 44' ' ' LEU . 2.7 mmp_? -44.99 155.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.771 . . . . 0.0 110.302 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -78.45 145.09 35.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -129.27 112.18 13.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.6 t-80 -173.47 105.98 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.588 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 153.7 -169.85 32.38 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -74.36 178.82 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.858 ' HG2' HD23 ' A' ' 38' ' ' LEU . 18.7 ttpt -66.28 -45.45 80.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 19.6 t60 -57.84 -44.06 86.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.634 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -64.71 -44.03 91.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.677 ' CD1' HG13 ' A' ' 16' ' ' VAL . 41.8 mt -68.02 -44.17 77.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.858 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.4 mm? -58.48 -45.92 87.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.5 m -59.18 -37.21 76.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.435 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -69.63 -42.09 74.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.419 1.074 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.03 -41.32 82.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.1 -46.78 87.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 3.7 m170 -59.32 -29.88 67.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.478 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.8 mt -67.01 -35.96 81.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 mt -67.42 -46.33 73.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.33 -27.95 61.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.16 -4.85 57.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 81.62 108.85 0.37 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -127.03 127.03 44.11 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -42.6 163.75 0.13 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -5.48 16.84 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.504 1.791 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.99 -43.8 86.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 12.1 t -73.86 -34.68 40.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -59.88 -34.53 73.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 25.8 mmm -69.45 -40.25 77.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.418 ' O ' HD12 ' A' ' 60' ' ' LEU . 1.3 tppt? -61.9 -31.9 72.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.96 HD13 ' CG2' ' A' ' 11' ' ' VAL . 88.5 mt -67.11 -38.73 81.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.344 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.46 ' HG2' ' CE ' ' A' ' 10' ' ' MET . 45.5 mttt -69.95 -42.0 73.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -67.66 -44.43 77.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.876 HD22 ' HG2' ' A' ' 18' ' ' GLU . 10.9 mt -61.25 -48.65 80.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 71.5 t80 -67.67 -39.74 84.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.5 mtp180 -54.7 -58.7 6.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 70.4 mtp180 -53.34 -21.06 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 65' ' ' PHE . 3.2 mtp180 -104.57 18.43 22.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 ptp . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.525 0.202 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.408 ' HB1' HD11 ' A' ' 7' ' ' LEU . . . -176.35 128.27 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.225 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -137.23 15.36 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.305 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.2 t 79.02 -58.87 0.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.613 1.196 . . . . 0.0 109.954 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.13 -33.88 74.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.411 1.069 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -72.83 -43.04 63.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.166 . . . . 0.0 110.257 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.408 HD11 ' HB1' ' A' ' 2' ' ' ALA . 41.5 mt -59.82 -39.79 86.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.48 ' HE3' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -60.29 -50.17 74.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -61.52 -40.9 96.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.3 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.408 ' CE ' ' HG3' ' A' ' 58' ' ' LYS . 1.1 mmm -69.6 -45.94 67.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.959 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.599 HG23 HG21 ' A' ' 57' ' ' ILE . 9.1 t -63.63 -39.18 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.254 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mmm -57.1 -36.57 70.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.974 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . 0.438 ' O ' ' NH1' ' A' ' 64' ' ' ARG . 0.6 OUTLIER -66.05 -39.66 90.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 0.0 110.018 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.413 ' HB3' ' CB ' ' A' ' 18' ' ' GLU . 76.2 mt -45.43 148.87 0.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.22 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' HD12 ' A' ' 19' ' ' LEU . 3.8 mtp-105 -92.33 -176.95 4.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.334 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 88.8 t -59.68 -46.83 92.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.87 -41.32 82.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 -179.896 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.423 ' N ' ' OE1' ' A' ' 18' ' ' GLU . 1.8 mp0 -67.16 -46.32 74.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.461 HD12 ' O ' ' A' ' 15' ' ' ARG . 2.9 mt -62.79 -34.38 77.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -57.94 -51.13 70.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -67.02 -36.0 76.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.665 HD23 ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -57.86 -41.63 82.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.494 HD23 ' N ' ' A' ' 23' ' ' LEU . 3.1 mt -74.8 -38.21 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.38 -38.86 97.05 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.52 1.137 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.462 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.4 OUTLIER -69.43 -38.0 77.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 111.004 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.626 ' HB3' HD11 ' A' ' 44' ' ' LEU . . . -87.42 -3.73 59.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.76 -32.2 4.92 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.82 142.5 0.2 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 0.768 . . . . 0.0 110.282 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -73.8 133.88 43.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.463 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -109.73 -151.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.463 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.3 t-80 64.71 105.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.644 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 158.05 -158.3 29.02 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.26 152.35 39.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 0.762 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.49 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 0.1 OUTLIER -64.26 -40.51 96.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.254 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -59.72 -43.84 94.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.616 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -65.47 -47.2 76.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 16.2 mt -62.53 -36.0 81.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.49 ' CD2' ' HG2' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.82 -50.34 74.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 4.8 m -59.76 -36.14 76.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.353 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -65.57 -41.78 92.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.92 -41.4 78.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.616 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.2 mt -68.14 -43.87 77.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.077 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.1 m170 -63.63 -28.9 70.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.626 HD11 ' HB3' ' A' ' 26' ' ' ALA . 3.3 mt -63.48 -37.47 87.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.616 HD12 ' HA ' ' A' ' 42' ' ' LEU . 5.2 mt -64.89 -46.18 82.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -26.54 60.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.414 1.071 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.89 10.5 15.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.08 100.32 0.17 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.07 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.498 ' SG ' HD23 ' A' ' 45' ' ' LEU . 17.8 p -101.13 123.56 45.46 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 2.2 m -52.92 161.71 1.15 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.08 . . . . 0.0 110.048 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -25.86 11.46 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.495 1.787 . . . . 0.0 110.983 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.48 -40.95 93.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.102 . . . . 0.0 109.318 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.462 HG22 ' HD2' ' A' ' 25' ' ' TYR . 11.5 t -74.77 -29.07 22.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.772 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.7 mt-30 -59.99 -43.31 95.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.413 1.07 . . . . 0.0 110.32 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 7.0 mmm -67.3 -35.45 79.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -61.94 -27.86 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.09 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.772 HD12 ' HA ' ' A' ' 54' ' ' GLN . 52.4 mt -66.07 -39.61 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.408 ' HG3' ' CE ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -69.91 -41.88 74.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.27 -47.93 77.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.276 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.665 ' CD1' HD23 ' A' ' 22' ' ' LEU . 26.1 mt -64.9 -43.05 94.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . 0.411 ' N ' HD21 ' A' ' 14' ' ' LEU . 61.6 t80 -64.06 -38.53 91.39 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.423 1.077 . . . . 0.0 111.032 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 31.4 mtt180 -61.67 -45.39 94.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.387 1.055 . . . . 0.0 110.257 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -44.52 -49.56 9.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.438 ' NH1' ' O ' ' A' ' 13' ' ' SER . 11.2 mtp180 -44.95 -31.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 110.959 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.55 ' O ' ' HB3' ' A' ' 2' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.431 0.158 . . . . 0.0 111.075 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 1' ' ' MET . . . 74.13 139.35 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 45.9 m-20 -158.04 -45.5 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.1 t 174.36 -56.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 109.98 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.91 -32.99 70.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -68.83 -46.83 67.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -59.55 -39.03 82.66 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.555 1.16 . . . . 0.0 109.287 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -51.0 71.71 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -64.64 -44.25 91.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.605 ' HE1' ' HA ' ' A' ' 58' ' ' LYS . 2.3 mmm -60.5 -46.07 91.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.461 HG23 HD13 ' A' ' 57' ' ' ILE . 3.3 t -67.67 -37.85 79.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.248 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.29 -12.02 47.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.97 -14.22 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.17 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.449 HD21 ' N ' ' A' ' 61' ' ' TYR . 49.1 mt -67.66 159.05 30.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.584 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -83.96 -176.17 6.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 110.264 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.866 HG22 ' HG3' ' A' ' 34' ' ' LYS . 94.4 t -66.86 -46.68 84.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.57 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.3 OUTLIER -62.54 -42.7 99.7 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.947 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -60.38 -38.81 85.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.584 HD12 ' O ' ' A' ' 15' ' ' ARG . 2.0 mt -67.37 -33.69 75.75 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -63.96 -31.7 72.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.57 HG23 ' O ' ' A' ' 17' ' ' SER . 10.7 t -66.4 -46.21 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.758 HD21 HG12 ' A' ' 57' ' ' ILE . 6.1 mp -58.89 -41.42 87.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.658 HD11 ' HB3' ' A' ' 40' ' ' LYS . 2.6 mt -74.63 -40.74 61.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -63.89 -46.05 92.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -72.21 -25.9 61.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 0.743 . . . . 0.0 111.004 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.402 ' CB ' HD11 ' A' ' 44' ' ' LEU . . . -88.46 -11.65 45.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 93.13 -31.84 6.05 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 23.6 mmt180 -44.12 139.52 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 110.305 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -74.65 122.11 22.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.352 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 -147.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 69.95 115.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.626 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 151.21 -157.23 27.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.553 1.158 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -77.26 157.4 30.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 0.759 . . . . 0.0 110.302 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.866 ' HG3' HG22 ' A' ' 16' ' ' VAL . 3.5 tttt -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.217 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 6.5 t60 -58.07 -43.94 87.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.581 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.05 -48.48 73.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 12.7 mt -62.68 -37.83 87.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.26 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.468 ' CD2' ' HG2' ' A' ' 34' ' ' LYS . 0.4 OUTLIER -59.76 -50.18 74.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.42 1.075 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 41.1 m -68.04 -36.54 80.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.416 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.658 ' HB3' HD11 ' A' ' 23' ' ' LEU . 0.9 OUTLIER -62.04 -40.97 97.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.56 -47.76 62.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 109.208 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.412 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -60.63 -46.43 90.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.305 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 9.3 t-80 -59.89 -29.06 68.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.595 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.781 HD22 ' SG ' ' A' ' 49' ' ' CYS . 2.1 mt -64.81 -40.69 95.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.4 HD12 ' HA ' ' A' ' 42' ' ' LEU . 1.3 mt -66.55 -46.68 75.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.08 -29.24 66.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -82.42 -0.11 44.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 114.01 0.64 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.465 1.103 . . . . 0.0 110.947 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.781 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.8 OUTLIER -134.1 118.99 18.35 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 179.916 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -41.05 160.7 0.13 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -4.43 15.39 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.466 1.772 . . . . 0.0 111.002 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.89 -41.69 74.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.448 HG12 ' HG ' ' A' ' 22' ' ' LEU . 3.2 t -72.84 -29.99 31.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.588 ' HA ' HD12 ' A' ' 57' ' ' ILE . 18.2 mt-30 -61.41 -38.73 88.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.403 1.064 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.6 mmt -69.03 -36.16 77.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.123 . . . . 0.0 110.976 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.6 tppt? -65.07 -28.05 69.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.758 HG12 HD21 ' A' ' 22' ' ' LEU . 91.4 mt -65.86 -36.02 76.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.605 ' HA ' ' HE1' ' A' ' 10' ' ' MET . 28.2 mttp -67.69 -44.97 76.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -44.1 90.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 110.276 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 17.6 mt -63.56 -47.72 80.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.233 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . 0.449 ' N ' HD21 ' A' ' 14' ' ' LEU . 43.4 t80 -66.73 -41.11 88.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 111.029 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.2 mtt180 -55.12 -55.56 29.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -41.06 -40.07 1.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.25 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.75 -30.18 20.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.46 1.1 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.445 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 111.057 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.518 0.199 . . . . 0.0 110.952 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.557 ' HB2' ' NZ ' ' A' ' 58' ' ' LYS . . . -47.05 140.63 4.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -163.65 -43.97 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.437 1.086 . . . . 0.0 109.375 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.2 t 172.42 -55.75 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.043 . . . . 0.0 109.984 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.22 -30.52 71.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 109.234 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -73.0 -45.75 56.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.71 -38.79 92.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.461 ' HD3' HD13 ' A' ' 42' ' ' LEU . 0.5 OUTLIER -63.58 -48.35 77.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.098 . . . . 0.0 109.37 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -59.95 -44.58 94.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 110.286 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 76.5 mtp -70.08 -43.36 71.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.622 HG23 HG21 ' A' ' 57' ' ' ILE . 4.0 t -61.34 -36.82 75.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.64 -28.64 63.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 t -73.49 -20.62 60.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.462 HD12 ' HA ' ' A' ' 11' ' ' VAL . 92.7 mt -64.79 158.91 23.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.814 ' O ' HD12 ' A' ' 19' ' ' LEU . 16.2 mmt85 -88.28 -179.35 6.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.534 HG22 ' HG3' ' A' ' 34' ' ' LYS . 67.7 t -63.2 -45.47 98.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.531 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -61.48 -42.78 99.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -63.25 -46.96 84.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.911 ' O ' HD22 ' A' ' 23' ' ' LEU . 1.4 mt -58.43 -33.61 69.88 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.538 1.148 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 mm100 -63.28 -31.6 72.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.531 HG23 ' O ' ' A' ' 17' ' ' SER . 4.0 t -71.5 -36.21 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.231 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.52 HD21 ' CD1' ' A' ' 60' ' ' LEU . 4.1 mt -58.97 -44.67 91.57 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.911 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.12 -45.23 42.39 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.34 -46.07 87.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.12 . . . . 0.0 110.971 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.743 ' CD2' HG22 ' A' ' 53' ' ' VAL . 5.3 t80 -70.98 -15.04 62.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 0.73 . . . . 0.0 110.993 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -104.27 8.94 36.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 59.05 29.09 64.75 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.443 1.089 . . . . 0.0 110.988 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.5 mmt180 -100.6 161.53 13.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 0.793 . . . . 0.0 110.356 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.0 t30 -72.42 133.62 44.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 109.283 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.464 ' CG ' ' O ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -136.39 102.09 4.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.86 87.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.633 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.75 -159.17 21.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.509 1.131 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.26 160.72 24.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 110.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.534 ' HG3' HG22 ' A' ' 16' ' ' VAL . 5.5 ttmt -55.21 -42.54 73.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -57.84 -44.15 86.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.605 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -66.58 -46.18 76.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.267 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.443 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.2 mt -63.96 -36.49 84.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.431 1.082 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' A' ' 38' ' ' LEU . 0.2 OUTLIER -58.81 -36.98 75.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -69.42 -37.81 77.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.444 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.5 mtmm -62.43 -36.53 82.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.53 ' HB1' ' CG1' ' A' ' 11' ' ' VAL . . . -65.79 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.566 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.1 OUTLIER -67.18 -47.77 69.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.492 ' O ' ' CB ' ' A' ' 47' ' ' ALA . 1.1 m170 -59.74 -28.76 67.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.618 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.552 HD22 ' SG ' ' A' ' 49' ' ' CYS . 3.9 mt -64.42 -43.43 94.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.142 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.42 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.2 mt -71.44 -48.31 50.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mtpt -62.66 -32.51 73.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 43' ' ' HIS . . . -84.94 7.68 20.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.0 95.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.552 ' SG ' HD22 ' A' ' 44' ' ' LEU . 1.8 t -99.83 141.09 33.11 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.46 160.34 0.46 Allowed Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -12.98 21.67 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.57 1.826 . . . . 0.0 111.013 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -68.64 -40.32 80.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.743 HG22 ' CD2' ' A' ' 25' ' ' TYR . 21.7 t -74.16 -30.12 26.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.857 ' HA ' HD12 ' A' ' 57' ' ' ILE . 22.0 mt-30 -60.0 -36.98 78.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 21.3 mmt -73.03 -35.53 66.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.961 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.99 -27.81 69.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.857 HD12 ' HA ' ' A' ' 54' ' ' GLN . 35.6 mt -64.2 -42.03 94.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.557 ' NZ ' ' HB2' ' A' ' 2' ' ' ALA . 3.2 mttp -69.98 -38.61 76.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -68.92 -49.95 53.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.277 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.52 ' CD1' HD21 ' A' ' 22' ' ' LEU . 12.3 mt -59.15 -43.76 92.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 44.3 t80 -70.01 -43.7 70.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -56.45 -53.82 53.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 51.0 mtt-85 -43.56 -51.57 6.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.606 1.191 . . . . 0.0 110.252 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.412 ' NH1' ' CZ ' ' A' ' 15' ' ' ARG . 0.6 OUTLIER -53.45 -33.02 52.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 111.002 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.3 mtp . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.509 0.195 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.555 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -91.11 142.41 27.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.557 1.16 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -156.73 -45.64 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.373 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.5 t 176.8 -58.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.16 -36.99 66.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.64 -39.1 67.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.555 HD21 ' HB1' ' A' ' 2' ' ' ALA . 2.8 mm? -62.82 -38.83 92.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.499 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -62.27 -40.66 96.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -69.51 -41.97 75.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 71.6 mtp -70.98 -45.78 63.47 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.453 1.096 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.442 ' HA ' ' CD1' ' A' ' 14' ' ' LEU . 3.4 t -61.66 -36.59 74.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.718 ' HA ' HD11 ' A' ' 38' ' ' LEU . 3.8 mmm -65.48 -9.46 26.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 t -103.39 5.4 37.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 11' ' ' VAL . 79.5 mt -90.21 148.43 22.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.244 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.483 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.6 mmm180 -94.05 175.35 6.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.538 HG13 ' CD1' ' A' ' 37' ' ' LEU . 58.3 t -54.8 -40.23 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.13 -40.27 95.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 1.189 . . . . 0.0 110.007 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -71.58 -44.27 64.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.483 HD23 ' O ' ' A' ' 15' ' ' ARG . 3.7 mm? -57.23 -35.07 69.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.354 179.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -57.65 -48.09 80.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.439 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -70.19 -37.23 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.25 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.521 HD23 ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -58.37 -47.48 83.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.434 ' CD1' ' O ' ' A' ' 29' ' ' ASN . 6.3 mt -76.22 -46.76 26.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.17 -46.27 86.0 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.439 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 28.7 t80 -67.12 -17.79 65.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 0.77 . . . . 0.0 110.995 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -103.91 -5.25 22.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.34 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 90.2 -34.05 4.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.126 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -44.42 155.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.503 0.767 . . . . 0.0 110.234 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . 0.434 ' O ' ' CD1' ' A' ' 23' ' ' LEU . 28.1 t-20 -80.45 144.77 32.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.62 -152.94 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 72.59 116.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.657 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.47 -164.21 28.08 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -71.19 163.3 27.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.771 ' HG2' HD23 ' A' ' 38' ' ' LEU . 18.1 ttpt -67.89 -45.21 75.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.9 t60 -58.21 -44.22 88.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -64.72 -43.9 91.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.386 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.538 ' CD1' HG13 ' A' ' 16' ' ' VAL . 13.6 mt -68.17 -43.26 78.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.771 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.1 mm? -58.64 -43.95 89.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.2 m -59.49 -38.41 80.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 24.6 mtmt -72.11 -38.12 69.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.405 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -68.64 -41.26 79.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.499 HD13 ' HG2' ' A' ' 8' ' ' LYS . 1.3 mt -66.2 -44.36 84.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.431 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.0 t-80 -62.78 -28.96 70.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.577 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.521 ' HA ' HD23 ' A' ' 44' ' ' LEU . 2.9 mt -64.15 -33.74 76.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.439 HD12 ' HA ' ' A' ' 42' ' ' LEU . 0.8 OUTLIER -66.67 -45.11 79.96 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.579 1.174 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -77.28 -26.22 52.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.93 8.69 19.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 77.55 122.24 0.23 Allowed Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.433 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.1 OUTLIER -142.02 118.64 11.01 Favored 'General case' 0 C--N 1.326 -0.435 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -44.43 163.24 0.19 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -9.12 20.6 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.488 1.783 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.3 -40.8 86.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.377 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 3.4 t -70.41 -35.71 63.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.443 1.09 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.873 ' HA ' HD12 ' A' ' 57' ' ' ILE . 46.4 mt-30 -59.94 -37.5 79.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 110.238 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.5 mmt -66.96 -38.85 86.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.0 111.045 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.11 -29.14 69.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.873 HD12 ' HA ' ' A' ' 54' ' ' GLN . 59.2 mt -65.87 -36.78 78.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.78 -42.57 73.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.415 1.072 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -65.17 -49.64 69.03 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 110.357 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.521 ' CD1' HD23 ' A' ' 22' ' ' LEU . 13.0 mt -60.63 -49.51 77.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 86.2 t80 -58.07 -43.86 87.21 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.497 1.123 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 65' ' ' PHE . 14.1 mtp180 -62.54 -54.51 38.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -39.4 -35.82 0.31 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.311 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 65' ' ' PHE . 7.5 mtp180 -80.38 -43.55 20.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 111.046 -179.898 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.5 ptp . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.496 0.189 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.588 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -151.67 141.23 21.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.212 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -150.79 -46.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.2 t 173.9 -46.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.47 1.106 . . . . 0.0 110.052 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -64.89 -37.05 86.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -73.01 -40.49 65.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.588 HD21 ' HB1' ' A' ' 2' ' ' ALA . 2.4 mm? -59.98 -38.27 82.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.72 -36.75 73.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -66.46 -44.26 83.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 110.348 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.482 ' HE1' HG22 ' A' ' 57' ' ' ILE . 55.2 mtp -71.48 -43.76 66.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.941 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.483 HG22 HD11 ' A' ' 22' ' ' LEU . 2.8 t -63.58 -36.61 77.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -12.36 18.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.593 1.183 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -101.77 -38.61 7.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 110.019 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.418 HD21 ' N ' ' A' ' 61' ' ' TYR . 76.0 mt -43.26 153.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.699 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -86.71 -170.79 3.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.307 179.939 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.593 HG13 ' CD1' ' A' ' 37' ' ' LEU . 14.7 t -68.45 -47.47 77.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.694 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.7 OUTLIER -60.31 -42.85 96.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.089 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -63.36 -41.43 98.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.897 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.9 mt -66.67 -33.75 76.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.3 mt-30 -62.94 -31.87 73.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.083 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.694 HG23 ' O ' ' A' ' 17' ' ' SER . 4.0 t -70.58 -37.04 68.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.581 HD11 HG12 ' A' ' 57' ' ' ILE . 1.9 mt -58.88 -45.87 89.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.897 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.33 -43.99 47.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.348 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.37 -46.27 94.14 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 8.2 t80 -67.04 -15.11 63.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -101.5 -9.45 21.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 94.96 -26.17 20.18 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.566 1.166 . . . . 0.0 110.939 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 26.5 mmt85 -51.59 158.7 0.87 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.462 0.743 . . . . 0.0 110.226 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -84.16 137.03 33.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.58 102.98 9.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -165.97 92.98 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.612 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.19 -162.42 29.88 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.1 168.7 13.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 110.272 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.641 ' HG3' HD13 ' A' ' 38' ' ' LEU . 4.2 tppp? -55.88 -45.45 78.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.25 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 29.8 t60 -59.65 -44.06 93.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.612 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.7 mt-10 -65.75 -46.72 77.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.593 ' CD1' HG13 ' A' ' 16' ' ' VAL . 30.9 mt -62.18 -38.33 88.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.641 HD13 ' HG3' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -59.73 -44.86 93.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.9 m -59.56 -36.28 75.9 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 12.8 mttm -67.99 -42.99 79.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 1.185 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.563 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -69.06 -37.29 78.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.45 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.7 OUTLIER -70.61 -46.47 63.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.473 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.1 m170 -65.29 -27.94 68.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.572 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.519 ' HA ' HD23 ' A' ' 44' ' ' LEU . 4.5 mt -56.84 -44.4 82.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.231 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.563 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.3 mp -66.94 -48.63 67.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.4 ttpt -63.69 -26.71 68.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.23 0.38 36.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.13 75.95 0.5 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.701 ' SG ' HG21 ' A' ' 53' ' ' VAL . 0.8 OUTLIER -93.2 135.29 34.53 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.16 165.46 0.18 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.999 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 -6.51 18.18 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.412 1.743 . . . . 0.0 111.057 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.81 -42.78 73.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.701 HG21 ' SG ' ' A' ' 49' ' ' CYS . 15.6 t -67.99 -37.21 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.44 ' HA ' HD12 ' A' ' 57' ' ' ILE . 53.8 mt-30 -60.01 -34.46 73.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 18.7 mmm -70.97 -39.36 72.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.109 . . . . 0.0 110.944 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.6 tppt? -61.95 -30.12 70.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.581 HG12 HD11 ' A' ' 22' ' ' LEU . 97.3 mt -65.01 -35.91 76.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.43 ' HA ' ' HE3' ' A' ' 10' ' ' MET . 1.7 mtpm? -67.84 -39.64 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.42 ' OE2' ' N ' ' A' ' 59' ' ' GLU . 2.4 mm-40 -69.37 -49.69 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.441 ' CD1' HD21 ' A' ' 22' ' ' LEU . 11.4 mt -57.65 -46.19 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . 0.418 ' N ' HD21 ' A' ' 14' ' ' LEU . 81.0 t80 -69.98 -35.07 74.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.999 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -30.34 69.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.5 mtt180 -69.05 -31.3 69.98 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.462 1.101 . . . . 0.0 110.361 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 3.8 mtp85 -65.34 -17.36 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 110.313 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.476 0.179 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.524 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -66.88 115.68 6.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 4' ' ' SER . 44.9 t0 -118.88 17.92 13.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.4 t 84.61 -58.94 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.028 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -62.52 -23.08 66.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . 0.42 ' HA ' ' OE1' ' A' ' 6' ' ' GLU . 6.0 tp10 -71.81 -39.88 69.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.524 HD21 ' HB1' ' A' ' 2' ' ' ALA . 2.6 mm? -59.64 -37.27 78.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.633 ' CE ' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -61.53 -48.59 80.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 109.222 -179.947 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -42.68 97.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.438 1.086 . . . . 0.0 110.226 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.493 ' HB3' ' HE2' ' A' ' 10' ' ' MET . 40.4 mtp -68.02 -46.45 71.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.407 1.067 . . . . 0.0 110.953 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.443 HG23 HG21 ' A' ' 57' ' ' ILE . 2.4 t -57.19 -36.34 51.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.244 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.17 -15.68 6.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.944 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 37.6 t -91.3 -43.25 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 0.0 109.975 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.788 HD12 ' HB3' ' A' ' 18' ' ' GLU . 0.2 OUTLIER -40.96 157.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.56 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.85 -172.55 2.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.223 -179.911 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.561 HG13 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -68.04 -46.76 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.93 -39.01 76.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 110.054 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.788 ' HB3' HD12 ' A' ' 14' ' ' LEU . 1.3 mp0 -71.89 -47.31 53.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.915 ' O ' HD22 ' A' ' 23' ' ' LEU . 5.4 mt -58.6 -38.75 78.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.254 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -59.99 -43.85 94.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.411 HG12 ' O ' ' A' ' 18' ' ' GLU . 0.4 OUTLIER -59.76 -39.04 78.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.614 HD21 ' CD1' ' A' ' 60' ' ' LEU . 32.8 mt -58.05 -46.2 85.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.915 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -74.52 -47.7 31.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.53 -46.06 88.78 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.46 1.1 . . . . 0.0 110.989 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 18.0 t80 -69.75 -23.76 63.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 0.803 . . . . 0.0 110.963 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.417 ' HB3' HD11 ' A' ' 44' ' ' LEU . . . -95.85 -4.59 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.419 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 89.27 -21.26 29.23 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 110.993 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.626 ' CD ' HD21 ' A' ' 44' ' ' LEU . 7.0 mpt_? -50.87 153.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 0.726 . . . . 0.0 110.215 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -78.31 139.52 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.62 108.45 9.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -176.32 82.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.579 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -175.97 -162.98 27.88 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.479 1.112 . . . . 0.0 111.067 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -82.42 166.31 19.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.399 0.705 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.631 ' HG3' HD13 ' A' ' 38' ' ' LEU . 3.2 tppp? -53.43 -45.08 69.31 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 t60 -59.99 -44.08 94.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.643 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -66.44 -42.87 87.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.561 ' CD1' HG13 ' A' ' 16' ' ' VAL . 30.7 mt -66.04 -39.15 89.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.631 HD13 ' HG3' ' A' ' 34' ' ' LYS . 0.2 OUTLIER -58.83 -43.79 90.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 12.3 m -62.39 -35.93 80.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.345 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.2 mttm -65.82 -42.98 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -44.46 76.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.232 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.518 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.3 mt -65.61 -46.32 79.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.5 t-80 -61.85 -28.54 69.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.626 HD21 ' CD ' ' A' ' 28' ' ' ARG . 3.8 mt -60.26 -41.27 92.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.633 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.1 mt -64.13 -49.31 72.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.274 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -23.28 63.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.78 10.76 14.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 74.88 92.1 0.17 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.2 p -107.2 126.25 52.17 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.53 171.54 0.78 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -13.01 21.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.549 1.815 . . . . 0.0 111.012 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.41 -38.46 74.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.589 1.181 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.69 -37.88 21.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.787 ' HA ' HD12 ' A' ' 57' ' ' ILE . 33.9 mt-30 -59.73 -46.16 89.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 1.074 . . . . 0.0 110.292 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.9 mmt -67.3 -33.59 75.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.4 tppt? -61.9 -27.73 69.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.787 HD12 ' HA ' ' A' ' 54' ' ' GLN . 44.9 mt -64.11 -40.74 90.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -64.22 -40.06 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -70.5 -48.39 55.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.614 ' CD1' HD21 ' A' ' 22' ' ' LEU . 14.2 mt -64.96 -41.09 95.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . 0.501 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 89.1 t80 -67.94 -32.29 72.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.564 ' HA ' ' CD2' ' A' ' 65' ' ' PHE . 1.3 mtp85 -76.45 -53.54 7.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -49.62 -25.49 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.2 -33.02 73.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.264 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 62' ' ' ARG . 33.8 m-85 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.501 ' O ' ' HB3' ' A' ' 2' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.489 0.185 . . . . 0.0 111.059 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.522 ' HB1' HD11 ' A' ' 7' ' ' LEU . . . 72.06 108.09 0.07 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 4' ' ' SER . 31.4 t70 -126.09 17.99 7.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.477 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 1.7 t 84.68 -59.11 0.1 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 109.959 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.33 -35.0 78.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -71.47 -42.7 67.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.522 HD11 ' HB1' ' A' ' 2' ' ' ALA . 73.5 mt -59.91 -39.98 87.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.422 1.076 . . . . 0.0 109.308 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.554 ' HE2' HD22 ' A' ' 45' ' ' LEU . 0.1 OUTLIER -71.49 -39.64 70.74 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -44.55 92.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.0 mtm -71.46 -43.4 66.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.438 1.086 . . . . 0.0 110.98 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.454 HG22 HD21 ' A' ' 22' ' ' LEU . 2.5 t -65.36 -42.52 93.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.26 -29.42 58.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.81 -39.38 30.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 0.0 110.022 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.44 HD22 ' HB3' ' A' ' 60' ' ' LEU . 42.9 mt -40.35 154.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -87.53 176.65 7.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.327 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.829 ' HA ' HD12 ' A' ' 19' ' ' LEU . 5.4 t -57.95 -44.35 86.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.522 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -62.26 -42.88 99.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.53 ' HG3' HD22 ' A' ' 60' ' ' LEU . 1.3 mp0 -63.09 -34.95 78.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.829 HD12 ' HA ' ' A' ' 16' ' ' VAL . 3.8 mt -67.9 -33.63 75.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.24 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -65.06 -31.8 73.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.522 HG23 ' O ' ' A' ' 17' ' ' SER . 7.0 t -66.94 -39.48 83.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.454 HD21 HG22 ' A' ' 11' ' ' VAL . 2.2 mp -58.54 -46.58 86.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.251 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.61 HD22 ' O ' ' A' ' 19' ' ' LEU . 1.4 mm? -75.38 -42.91 52.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -59.92 -46.33 94.3 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.52 1.138 . . . . 0.0 111.053 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -76.68 -12.31 59.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 111.065 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.28 16.08 23.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 48.06 52.74 16.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 10.6 mmp_? -122.28 170.82 9.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 110.378 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 6.6 t-20 -85.56 126.67 34.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.429 ' CG ' ' O ' ' A' ' 30' ' ' LYS . 1.2 pttt -124.96 101.21 6.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.15 94.28 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.617 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.74 -165.71 37.67 Favored Glycine 0 CA--C 1.532 1.106 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 47.9 mtt85 -81.06 168.96 18.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 0.801 . . . . 0.0 110.28 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.842 ' HG3' HD23 ' A' ' 38' ' ' LEU . 3.1 tppt? -55.31 -40.95 71.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.2 t60 -57.86 -44.16 86.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.647 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -65.73 -45.83 81.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.265 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.464 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.7 mt -66.06 -37.79 86.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.842 HD23 ' HG3' ' A' ' 34' ' ' LYS . 1.1 mm? -58.73 -51.09 71.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 8.7 m -63.03 -36.11 82.47 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.466 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -64.87 -43.23 93.64 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.05 -42.72 72.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.5 HD22 ' CG ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -65.29 -47.11 77.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' ALA . 59.1 t-80 -60.03 -28.72 67.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.598 1.186 . . . . 0.0 109.556 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.591 HD22 ' SG ' ' A' ' 49' ' ' CYS . 3.0 mt -59.83 -44.1 94.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.554 HD22 ' HE2' ' A' ' 8' ' ' LYS . 5.7 mp -62.02 -51.71 66.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.09 -28.05 69.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.91 -10.34 59.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.67 -72.88 0.21 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.591 ' SG ' HD22 ' A' ' 44' ' ' LEU . 7.3 t 62.88 141.32 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.21 164.61 17.44 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.443 1.089 . . . . 0.0 110.04 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -16.54 20.11 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.521 1.801 . . . . 0.0 110.976 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.3 -37.87 86.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 94.8 t -70.68 -38.22 72.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.797 ' HA ' HD12 ' A' ' 57' ' ' ILE . 37.3 mt-30 -59.95 -41.81 92.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 4.0 mmt -69.57 -35.1 75.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 111.023 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.41 ' HA ' ' HG2' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -61.72 -28.09 69.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.797 HD12 ' HA ' ' A' ' 54' ' ' GLN . 46.9 mt -64.6 -44.34 96.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 109.301 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -58.32 -35.21 71.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.41 ' HG2' ' HA ' ' A' ' 56' ' ' LYS . 2.8 mm-40 -73.23 -50.34 22.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.147 . . . . 0.0 110.34 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.53 HD22 ' HG3' ' A' ' 18' ' ' GLU . 8.1 mt -59.69 -42.14 92.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.422 1.076 . . . . 0.0 109.31 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 62.0 t80 -68.88 -37.5 79.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.617 ' NH2' ' CZ ' ' A' ' 65' ' ' PHE . 0.8 OUTLIER -66.78 -52.89 38.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -44.69 -43.93 8.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 65' ' ' PHE . 9.8 mtp180 -54.73 -34.2 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.617 ' CZ ' ' NH2' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.571 0.224 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -144.7 123.55 12.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.404 1.065 . . . . 0.0 109.381 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.435 ' O ' ' CB ' ' A' ' 4' ' ' SER . 0.2 OUTLIER -130.17 -45.64 1.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.34 -179.943 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.435 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.3 t 164.61 -59.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.113 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.42 -26.77 68.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -72.91 -43.21 62.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.333 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 71.0 mt -63.3 -38.78 92.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.38 -42.36 79.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -63.34 -44.53 94.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 mtm -70.39 -40.79 73.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.549 HG23 HG21 ' A' ' 57' ' ' ILE . 2.7 t -65.87 -36.42 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.415 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.15 -12.28 18.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -101.38 -14.27 17.65 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 110.007 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.591 ' CD1' HD11 ' A' ' 22' ' ' LEU . 38.0 mt -61.71 158.94 14.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.554 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -95.54 165.27 12.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.312 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.855 HG13 ' CD1' ' A' ' 37' ' ' LEU . 77.2 t -53.0 -47.32 54.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.074 . . . . 0.0 109.315 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -34.44 71.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.939 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.475 ' CD ' HD22 ' A' ' 60' ' ' LEU . 4.3 mm-40 -72.02 -43.35 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.942 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.4 mm? -56.59 -39.69 73.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -57.86 -38.85 76.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 110.35 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.476 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -65.69 -41.2 89.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.835 HD12 HD13 ' A' ' 19' ' ' LEU . 33.6 mt -58.55 -46.45 86.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.321 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.942 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -74.19 -39.57 63.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -57.8 -35.47 75.0 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -73.38 -38.94 65.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 0.717 . . . . 0.0 111.018 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -92.18 20.07 6.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 109.261 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 42.54 59.97 2.97 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.453 1.096 . . . . 0.0 110.938 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -121.28 171.14 8.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 0.794 . . . . 0.0 110.306 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -77.2 133.66 38.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.431 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.0 -153.98 0.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.431 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 2.0 m-70 62.41 112.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.611 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 154.08 -163.61 31.05 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 2.4 mpt_? -67.88 159.3 30.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 0.789 . . . . 0.0 110.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.765 ' HG2' HD23 ' A' ' 38' ' ' LEU . 0.4 OUTLIER -66.94 -45.15 78.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.396 1.06 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 31.9 t60 -57.44 -44.49 84.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -67.49 -41.64 84.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.855 ' CD1' HG13 ' A' ' 16' ' ' VAL . 16.4 mt -68.36 -40.64 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.765 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.0 OUTLIER -58.43 -39.3 79.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 26.8 m -61.82 -36.07 80.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 10.5 mttm -68.09 -43.21 79.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.609 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -67.53 -41.12 84.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.461 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -64.58 -46.52 82.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.453 1.096 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.456 ' O ' ' N ' ' A' ' 47' ' ' ALA . 2.3 m-70 -66.89 -28.27 68.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.576 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.52 ' HA ' HD23 ' A' ' 44' ' ' LEU . 4.4 mt -56.72 -42.25 78.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 1.085 . . . . 0.0 109.281 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.57 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.3 mp -63.84 -37.55 87.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -76.61 -30.77 57.08 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.486 1.116 . . . . 0.0 109.303 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -85.48 8.74 17.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 69.92 113.63 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.572 1.17 . . . . 0.0 110.986 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -124.27 128.37 49.05 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.87 168.24 0.35 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 109.978 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -16.2 20.24 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.519 1.8 . . . . 0.0 110.981 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.78 91.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.9 t -74.89 -36.68 39.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.591 ' HA ' HD12 ' A' ' 57' ' ' ILE . 63.5 mt-30 -60.67 -34.24 74.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.1 mmt -71.54 -37.81 71.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -28.81 69.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.591 HD12 ' HA ' ' A' ' 54' ' ' GLN . 94.3 mt -63.93 -39.8 86.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -70.18 -42.63 72.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.15 -49.56 71.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.145 . . . . 0.0 110.331 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.498 ' CD1' HD21 ' A' ' 22' ' ' LEU . 10.8 mt -56.99 -49.97 74.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -66.33 -43.11 87.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 65' ' ' PHE . 3.8 mtp180 -63.47 -52.35 61.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 29.2 mtt-85 -44.61 -51.44 9.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.5 -29.99 38.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 111.042 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.53 0.205 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -44.83 137.42 4.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -163.38 -44.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 2.4 t 171.43 -55.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -64.79 -35.09 79.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -69.24 -43.87 73.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 110.335 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.685 HD23 HD12 ' A' ' 57' ' ' ILE . 1.3 mp -59.45 -43.12 93.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.232 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.0 OUTLIER -63.4 -47.95 79.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.99 -42.18 89.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.493 1.12 . . . . 0.0 110.33 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -71.49 -45.94 61.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.435 1.084 . . . . 0.0 111.046 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.705 ' HA ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -66.06 -36.63 77.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.485 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.65 -18.56 62.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.435 1.084 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -94.56 -39.14 10.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.705 HD12 ' HA ' ' A' ' 11' ' ' VAL . 83.4 mt -41.69 152.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.413 ' HG2' ' CG ' ' A' ' 18' ' ' GLU . 4.9 ptt180 -85.09 167.53 15.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 72.6 t -52.92 -46.13 52.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.256 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.595 ' O ' HG23 ' A' ' 21' ' ' VAL . 0.3 OUTLIER -59.63 -37.02 77.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.156 . . . . 0.0 109.971 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.413 ' CG ' ' HG2' ' A' ' 15' ' ' ARG . 40.2 mt-10 -70.75 -39.52 73.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.46 HD13 ' CD2' ' A' ' 38' ' ' LEU . 2.6 mt -66.37 -33.23 75.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -62.24 -31.57 72.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.595 HG23 ' O ' ' A' ' 17' ' ' SER . 3.8 t -72.24 -38.36 61.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.539 HD21 ' CD1' ' A' ' 60' ' ' LEU . 15.2 mt -58.97 -46.41 88.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.9 mt -75.4 -45.47 38.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.22 -46.2 86.48 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.522 1.139 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -67.68 -36.3 80.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 0.754 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -82.95 -6.19 59.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 91.62 -32.07 5.49 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.588 1.18 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 32.3 mmt180 -41.14 142.69 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 0.796 . . . . 0.0 110.315 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 54.9 t30 -74.47 126.95 31.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.414 ' CG ' ' O ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -103.83 99.25 9.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.254 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.2 t-80 -158.57 134.29 8.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.564 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 125.78 -162.48 20.0 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.443 1.09 . . . . 0.0 110.947 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.87 172.32 13.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 0.79 . . . . 0.0 110.284 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.88 ' HG2' HD23 ' A' ' 38' ' ' LEU . 1.6 ttpt -63.62 -40.13 96.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.241 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -58.4 -38.2 76.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.496 1.123 . . . . 0.0 109.524 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.04 -46.25 68.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.285 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.8 mt -66.98 -39.75 87.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.88 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.4 mm? -58.88 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 97.1 m -60.77 -38.33 84.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.333 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -67.04 -40.82 87.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.44 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -63.47 -43.9 95.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.634 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.3 mt -66.09 -47.22 74.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.1 t-80 -59.36 -29.02 67.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.638 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.475 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.0 mt -63.56 -41.18 98.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.529 HD13 ' HE2' ' A' ' 8' ' ' LYS . 0.7 OUTLIER -66.22 -31.4 72.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.74 -24.87 28.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -87.46 10.97 15.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.22 93.39 0.2 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.418 1.074 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 14.8 p -98.28 126.94 43.98 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -55.0 164.38 1.24 Allowed Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.467 1.105 . . . . 0.0 109.969 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -16.83 19.99 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.46 1.768 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -70.22 -38.12 75.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.4 t -76.15 -34.85 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.42 ' HG2' HD21 ' A' ' 7' ' ' LEU . 29.5 mt-30 -59.73 -37.85 80.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.4 mmm -72.05 -35.12 69.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -28.81 69.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.685 HD12 HD23 ' A' ' 7' ' ' LEU . 92.1 mt -68.03 -39.03 80.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.238 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 16.3 mtpt -70.19 -36.83 74.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -71.57 -49.52 39.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.539 ' CD1' HD21 ' A' ' 22' ' ' LEU . 12.8 mt -58.33 -45.38 88.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 56.9 t80 -68.64 -34.46 75.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 110.98 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.566 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 4.6 mtp180 -69.57 -51.48 34.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.3 mtp180 -48.67 -28.57 3.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.439 ' HB3' ' NH1' ' A' ' 64' ' ' ARG . 8.1 mtm105 -62.03 -25.32 67.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 111.004 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.529 0.204 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -176.79 146.37 0.55 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.143 . . . . 0.0 109.344 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -166.86 -43.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 2.0 t 168.28 -53.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.981 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.06 -34.28 77.24 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -73.05 -39.03 66.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 110.315 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.885 HD23 ' CD1' ' A' ' 57' ' ' ILE . 0.3 OUTLIER -61.22 -39.93 92.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.795 ' HE2' HD13 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -63.89 -41.34 97.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -68.52 -44.67 74.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 mmm -68.7 -45.3 71.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.589 1.18 . . . . 0.0 111.021 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.701 ' CG2' HD13 ' A' ' 57' ' ' ILE . 12.4 t -62.18 -36.48 74.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.383 1.052 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -12.61 17.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.978 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -98.6 -4.77 33.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.717 ' CD1' HD11 ' A' ' 22' ' ' LEU . 98.1 mt -75.51 151.59 37.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.354 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.631 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.6 OUTLIER -86.13 167.97 14.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 1.182 . . . . 0.0 110.346 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.658 HG13 ' CD1' ' A' ' 37' ' ' LEU . 2.8 t -53.24 -47.3 56.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.07 -42.33 94.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.572 1.17 . . . . 0.0 110.025 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.653 ' HG2' HD22 ' A' ' 60' ' ' LEU . 7.0 mt-10 -60.93 -43.31 98.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.917 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.4 mm? -56.69 -41.1 76.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -58.32 -45.0 88.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.428 HG11 HD21 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -59.22 -39.94 79.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.717 HD11 ' CD1' ' A' ' 14' ' ' LEU . 24.8 mt -58.27 -46.75 85.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.917 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -73.86 -36.86 64.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.447 1.092 . . . . 0.0 109.326 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -62.92 -27.21 69.9 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.524 1.14 . . . . 0.0 110.958 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.526 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.1 OUTLIER -77.28 -38.9 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.795 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -91.94 14.93 14.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 51.29 58.89 8.99 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.452 1.095 . . . . 0.0 111.054 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 74.4 mmt-85 -124.6 165.19 18.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 0.0 110.312 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -71.56 136.44 47.46 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.92 112.74 10.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 176.52 120.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.581 1.176 . . . . 0.0 109.669 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 145.92 -168.74 27.49 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.573 1.171 . . . . 0.0 110.954 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 10.5 mtp180 -72.16 169.09 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.311 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.483 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -60.62 -45.22 94.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.953 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . 0.459 ' CE1' ' HG3' ' A' ' 36' ' ' GLU . 0.3 OUTLIER -57.66 -44.52 85.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.608 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . 0.459 ' HG3' ' CE1' ' A' ' 35' ' ' HIS . 14.9 mt-10 -67.63 -41.54 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.326 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.658 ' CD1' HG13 ' A' ' 16' ' ' VAL . 19.9 mt -68.15 -39.91 82.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.61 HD13 HD11 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -58.34 -40.0 80.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.934 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 7.9 m -59.35 -40.73 87.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.461 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.46 94.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.148 . . . . 0.0 109.352 179.929 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.609 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -70.36 -39.45 74.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.442 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.6 OUTLIER -67.35 -46.31 73.76 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.455 ' O ' ' N ' ' A' ' 47' ' ' ALA . 6.6 t-160 -65.14 -28.12 69.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.625 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.502 ' HA ' HD23 ' A' ' 44' ' ' LEU . 5.8 mt -57.22 -43.72 83.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.795 HD13 ' HE2' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -61.71 -50.36 72.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -65.3 -30.87 71.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.55 1.74 40.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 70.19 110.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.403 1.064 . . . . 0.0 110.962 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.654 ' SG ' HG21 ' A' ' 53' ' ' VAL . 3.9 t -119.42 138.63 52.98 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.235 -1.024 . . . . 0.0 108.235 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.73 168.86 0.3 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.056 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -19.0 18.44 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.433 1.754 . . . . 0.0 111.044 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.6 -38.84 92.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.654 HG21 ' SG ' ' A' ' 49' ' ' CYS . 3.6 t -75.58 -38.42 38.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -59.83 -36.53 77.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 8.2 mmt -73.03 -35.74 66.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.036 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.431 ' CE ' ' HB2' ' A' ' 59' ' ' GLU . 0.0 OUTLIER -61.84 -29.47 70.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.885 ' CD1' HD23 ' A' ' 7' ' ' LEU . 97.9 mt -63.8 -41.0 91.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.224 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -70.14 -37.02 75.16 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.431 ' HB2' ' CE ' ' A' ' 56' ' ' LYS . 1.9 mm-40 -67.93 -50.0 58.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.383 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.673 ' CD1' HD21 ' A' ' 22' ' ' LEU . 10.1 mt -59.65 -47.17 86.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 49.3 t80 -65.81 -30.61 71.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.4 1.062 . . . . 0.0 110.97 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.605 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.9 OUTLIER -76.31 -51.38 12.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 91.7 mtt180 -54.09 -24.14 16.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 110.26 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.429 ' HB3' ' NH1' ' A' ' 64' ' ' ARG . 0.9 OUTLIER -66.2 -23.61 66.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.325 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.605 ' CD1' ' O ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.6 ttp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.532 0.206 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -110.51 -164.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 1.08 . . . . 0.0 109.26 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 4' ' ' SER . 25.8 t0 -110.16 -26.1 9.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 1.0 OUTLIER 86.21 -46.14 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.95 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -79.08 -20.41 48.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.1 -39.67 65.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.564 1.165 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.6 mt -61.23 -38.87 88.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.19 -44.07 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -43.77 90.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.26 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -71.35 -38.91 71.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.563 1.164 . . . . 0.0 110.97 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.658 HG23 HG21 ' A' ' 57' ' ' ILE . 2.7 t -70.92 -36.82 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.779 ' HA ' HD11 ' A' ' 38' ' ' LEU . 7.3 mtt -58.62 -21.3 53.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 25.7 t -90.68 -41.97 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 13' ' ' SER . 36.8 mt -40.09 158.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -105.74 177.21 4.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.607 HG22 ' HA ' ' A' ' 34' ' ' LYS . 54.9 t -57.48 -47.76 84.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.5 -40.88 79.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 109.989 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -68.87 -43.97 74.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.314 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.505 ' CB ' ' HB3' ' A' ' 37' ' ' LEU . 2.2 mt -68.28 -36.14 78.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.42 ' HG2' HD11 ' A' ' 37' ' ' LEU . 9.0 mt-30 -57.82 -39.89 78.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 110.27 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -68.46 -39.53 80.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.644 HD21 ' CD1' ' A' ' 60' ' ' LEU . 11.8 mt -58.45 -44.2 89.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.7 mt -74.37 -44.45 52.19 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.569 1.168 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -60.42 -42.37 98.93 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 110.981 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.479 ' OH ' ' HB1' ' A' ' 52' ' ' ALA . 27.5 t80 -74.04 -14.34 60.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 0.748 . . . . 0.0 110.988 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -102.58 -10.96 18.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 96.41 -31.67 7.22 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.445 1.09 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -46.66 153.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 110.311 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 57.2 t30 -79.1 128.89 33.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.44 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -105.96 -141.74 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.252 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.44 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 99.3 m-70 66.18 87.84 0.11 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.138 . . . . 0.0 109.666 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -176.41 172.37 45.34 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.469 1.106 . . . . 0.0 110.939 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . 0.464 ' O ' HD23 ' A' ' 37' ' ' LEU . 15.4 mmt180 -70.38 156.18 39.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 0.79 . . . . 0.0 110.256 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.607 ' HA ' HG22 ' A' ' 16' ' ' VAL . 3.6 ttpt -48.04 -43.9 30.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -59.28 -35.85 74.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.561 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.05 -49.67 42.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.529 ' N ' ' CD2' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -63.08 -41.04 99.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.34 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.779 HD11 ' HA ' ' A' ' 12' ' ' MET . 0.4 OUTLIER -58.69 -51.56 69.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 91.7 m -61.94 -37.28 84.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 110.42 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.0 mtmm -70.38 -42.48 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.301 179.93 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.02 -45.7 84.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.417 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -61.57 -45.47 93.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -62.53 -29.49 70.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.569 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.431 HD23 ' HA ' ' A' ' 44' ' ' LEU . 4.1 mt -66.56 -40.11 88.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.84 -50.53 73.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.91 -27.03 64.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -88.0 11.05 16.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 67.49 114.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -121.49 132.25 54.61 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.04 163.51 0.68 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 -12.03 21.42 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.484 1.781 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.479 ' HB1' ' OH ' ' A' ' 25' ' ' TYR . . . -70.67 -42.71 70.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 32.5 t -70.3 -36.53 67.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 109.251 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.573 ' HA ' HD12 ' A' ' 57' ' ' ILE . 79.2 mt-30 -59.91 -37.39 79.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.171 . . . . 0.0 110.355 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.5 mmt -69.19 -36.75 77.65 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.984 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.437 ' HG3' HD11 ' A' ' 60' ' ' LEU . 5.1 tptt -62.55 -29.17 70.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.658 HG21 HG23 ' A' ' 11' ' ' VAL . 68.4 mt -68.73 -37.59 77.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.93 -43.12 72.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.57 1.169 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -63.84 -49.9 70.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 110.253 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.644 ' CD1' HD21 ' A' ' 22' ' ' LEU . 13.4 mt -56.89 -45.6 82.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 41.2 t80 -70.02 -40.01 75.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -65.45 -37.12 85.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 78.9 mtt180 -74.86 -37.07 62.3 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.388 1.055 . . . . 0.0 110.335 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -107.94 47.02 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.971 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.508 0.194 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.42 ' C ' ' N ' ' A' ' 4' ' ' SER . . . -154.72 173.59 16.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.088 . . . . 0.0 109.358 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -42.03 -30.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.42 ' N ' ' C ' ' A' ' 2' ' ' ALA . 4.9 t 72.1 29.38 2.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.994 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -115.81 -43.91 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -68.42 -40.23 81.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.25 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 36.6 mt -60.82 -38.81 86.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -50.76 65.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.252 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.63 -43.39 93.84 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.541 1.151 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.571 ' HE1' HG22 ' A' ' 57' ' ' ILE . 57.8 mtp -68.07 -45.47 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 2.7 t -61.92 -36.31 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.9 mtt -59.75 -20.98 59.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.945 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.62 1.02 53.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.965 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.433 HD22 ' HB3' ' A' ' 60' ' ' LEU . 84.6 mt -86.86 147.35 25.84 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.549 1.156 . . . . 0.0 109.341 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.597 ' O ' HD23 ' A' ' 19' ' ' LEU . 22.1 ptt180 -100.26 177.64 5.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.448 HG13 ' CD1' ' A' ' 37' ' ' LEU . 44.0 t -52.08 -47.22 43.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.92 -43.04 81.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.622 ' CD ' HD22 ' A' ' 60' ' ' LEU . 6.2 mm-40 -72.16 -39.68 68.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.597 HD23 ' O ' ' A' ' 15' ' ' ARG . 3.9 mm? -59.56 -45.31 92.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.409 ' CG ' ' O ' ' A' ' 16' ' ' VAL . 1.4 mm100 -58.97 -32.98 70.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.623 HG11 HD21 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -67.15 -47.4 81.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.275 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.469 ' HG ' ' CG1' ' A' ' 53' ' ' VAL . 0.6 OUTLIER -58.27 -45.22 88.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 27' ' ' GLY . 6.0 mt -70.8 -51.87 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.31 -46.39 86.67 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.604 ' OH ' ' HB1' ' A' ' 52' ' ' ALA . 19.7 t80 -73.66 -10.95 60.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 0.764 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.02 -11.38 16.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.43 -34.11 5.05 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.482 1.114 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -46.62 154.43 0.31 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.494 0.761 . . . . 0.0 110.31 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 29.5 t30 -78.21 145.16 35.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.287 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -128.57 110.66 12.45 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.453 1.096 . . . . 0.0 109.253 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -170.71 96.56 0.23 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.603 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 167.08 -171.22 41.8 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.89 173.83 12.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 0.74 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.511 ' HD3' HD21 ' A' ' 38' ' ' LEU . 2.9 ttmt -61.31 -43.31 99.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.142 . . . . 0.0 109.311 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 7.0 t60 -58.9 -44.86 91.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -67.07 -42.72 84.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.343 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.448 ' CD1' HG13 ' A' ' 16' ' ' VAL . 24.2 mt -68.13 -37.9 81.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.511 HD21 ' HD3' ' A' ' 34' ' ' LYS . 1.2 mm? -58.26 -48.25 81.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.221 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 89.7 m -62.39 -36.02 81.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.417 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.9 mtmt -62.52 -43.08 99.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.414 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -69.83 -44.09 70.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.453 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.3 mt -62.34 -47.22 85.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -62.58 -30.49 71.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.581 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.765 HD22 ' SG ' ' A' ' 49' ' ' CYS . 4.2 mt -65.18 -44.06 89.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.277 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.2 mt -56.86 -34.41 67.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.48 -27.8 31.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -81.16 -12.05 59.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 79.06 124.38 0.4 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.765 ' SG ' HD22 ' A' ' 44' ' ' LEU . 67.2 m -130.65 159.63 36.66 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -58.7 164.09 4.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 109.968 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -12.65 21.57 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.464 1.771 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.604 ' HB1' ' OH ' ' A' ' 25' ' ' TYR . . . -71.03 -38.48 72.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.469 ' CG1' ' HG ' ' A' ' 22' ' ' LEU . 2.9 t -72.51 -37.12 56.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.327 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.853 ' HA ' HD12 ' A' ' 57' ' ' ILE . 20.4 mt-30 -59.51 -43.18 93.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 10.5 mmt -69.06 -34.67 75.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.494 ' HD2' HD11 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.95 -27.8 69.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.338 179.93 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.853 HD12 ' HA ' ' A' ' 54' ' ' GLN . 40.5 mt -63.43 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.9 mtpt -69.98 -40.76 75.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -71.34 -45.6 62.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.623 HD21 HG11 ' A' ' 21' ' ' VAL . 18.2 mt -59.83 -49.32 78.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 77.7 t80 -65.68 -39.92 91.81 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.449 ' HB3' ' NH1' ' A' ' 62' ' ' ARG . 3.1 mtp-105 -62.07 -56.44 18.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 19.8 mtp180 -44.6 -47.46 10.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.068 . . . . 0.0 110.344 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.43 ' HE ' ' NE ' ' A' ' 15' ' ' ARG . 6.1 mtt-85 -93.94 32.36 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 110.287 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' A' ' 62' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.528 0.204 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.526 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -48.11 119.95 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -143.01 -47.21 0.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.8 t 172.81 -56.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -73.19 -24.34 60.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.559 1.162 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -73.04 -45.81 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.232 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.526 HD21 ' HB1' ' A' ' 2' ' ' ALA . 10.8 mt -60.53 -35.08 75.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.318 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.62 -49.93 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 109.253 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -59.24 -44.45 92.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.2 mtp -67.22 -46.37 74.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.592 1.182 . . . . 0.0 110.979 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.444 HG12 ' CD1' ' A' ' 38' ' ' LEU . 2.3 t -57.72 -36.18 53.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.8 mmm -66.72 -7.78 23.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.7 t -100.96 -29.05 12.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.009 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.474 ' N ' HD23 ' A' ' 14' ' ' LEU . 0.1 OUTLIER -54.51 154.33 4.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.485 ' O ' HD23 ' A' ' 19' ' ' LEU . 9.7 mtp180 -81.34 166.67 20.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 110.359 179.893 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.737 HG13 ' CD1' ' A' ' 37' ' ' LEU . 13.0 t -55.01 -45.31 76.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.01 -35.69 71.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -42.43 78.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.908 ' O ' HD22 ' A' ' 23' ' ' LEU . 4.1 mm? -56.6 -41.58 77.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 56.0 mt-30 -58.39 -38.96 78.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.628 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -64.62 -39.63 86.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.433 HD23 HG12 ' A' ' 21' ' ' VAL . 8.3 mt -58.54 -46.43 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.908 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -75.31 -49.09 20.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.85 -46.31 83.73 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.477 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 10.2 t80 -67.45 -12.31 59.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 111.003 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.77 -13.23 14.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 101.49 -34.36 5.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.45 1.093 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 35.0 mmt180 -44.05 159.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.258 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 25.8 t-20 -82.12 146.27 29.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.271 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.88 114.82 15.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -174.1 118.7 0.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.654 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 142.49 -167.97 25.99 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.457 1.098 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.58 -178.53 4.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 0.793 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.472 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 6.0 tttp -69.04 -45.11 71.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -57.38 -44.56 84.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.613 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -69.16 -40.19 78.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.737 ' CD1' HG13 ' A' ' 16' ' ' VAL . 18.6 mt -68.37 -38.88 81.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.525 HD13 HD11 ' A' ' 19' ' ' LEU . 0.2 OUTLIER -58.32 -41.36 84.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.249 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.9 m -58.9 -40.66 85.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -65.01 -43.04 93.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.516 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -69.83 -41.68 74.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.451 HD23 ' N ' ' A' ' 42' ' ' LEU . 0.8 OUTLIER -65.82 -44.61 85.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.923 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.467 ' O ' ' N ' ' A' ' 47' ' ' ALA . 23.8 t-160 -65.14 -28.24 69.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.498 ' HA ' HD23 ' A' ' 44' ' ' LEU . 5.4 mt -59.45 -44.31 92.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.286 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.44 HD12 ' O ' ' A' ' 41' ' ' ALA . 1.1 mp -65.09 -52.52 55.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -62.46 -27.8 69.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.467 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -83.25 5.43 23.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.434 1.083 . . . . 0.0 109.264 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 78.96 67.64 1.58 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.403 ' O ' ' SG ' ' A' ' 49' ' ' CYS . 15.5 p -72.65 124.81 26.03 Favored 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 108.341 -0.985 . . . . 0.0 108.341 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.53 166.09 0.31 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.982 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -13.38 21.42 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.502 1.79 . . . . 0.0 110.986 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.19 -43.01 68.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 4.6 t -75.71 -31.24 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.674 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.3 mt-30 -59.89 -41.88 92.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 110.266 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 19.1 mmt -71.75 -33.45 68.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.427 ' HE2' ' CE2' ' A' ' 25' ' ' TYR . 1.6 tppt? -61.85 -27.65 68.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.674 HD12 ' HA ' ' A' ' 54' ' ' GLN . 59.3 mt -63.07 -42.96 98.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.24 -39.2 75.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -68.88 -50.07 52.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.628 HD11 ' CG1' ' A' ' 21' ' ' VAL . 11.7 mt -60.91 -43.61 98.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 65.8 t80 -70.14 -45.1 67.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 65' ' ' PHE . 66.6 mtt180 -54.65 -61.21 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.31 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 34.2 mtp85 -39.25 -36.45 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 110.311 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.414 ' NH2' ' HD2' ' A' ' 15' ' ' ARG . 2.6 mtt-85 -102.97 49.96 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.379 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 62' ' ' ARG . 4.5 p90 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.546 1.154 . . . . 0.0 111.024 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.348 0 CA-C-O 120.556 0.217 . . . . 0.0 110.987 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.94 139.18 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.31 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -167.13 -43.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.6 t 172.55 -43.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.061 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.94 -38.31 85.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -71.58 -40.91 69.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 64.4 mt -60.63 -40.85 93.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -65.97 -40.79 91.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -66.54 -42.85 86.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.261 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.596 ' HE1' HG22 ' A' ' 57' ' ' ILE . 67.1 mtp -70.81 -40.97 72.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 111.05 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 3.0 t -67.86 -36.54 76.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.629 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -66.49 -8.29 25.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.966 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.74 -2.57 23.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.467 HD22 ' HG2' ' A' ' 18' ' ' GLU . 73.1 mt -73.97 154.58 39.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.411 ' HG3' ' NH1' ' A' ' 64' ' ' ARG . 7.0 mtt180 -95.27 167.83 11.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.261 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 76.7 t -52.95 -36.13 23.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.68 -38.68 91.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.022 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.926 ' HG3' HD22 ' A' ' 60' ' ' LEU . 1.5 mp0 -71.08 -41.62 70.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.467 HD12 ' HB2' ' A' ' 41' ' ' ALA . 3.1 mm? -57.24 -45.05 84.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.3 mt-30 -60.08 -38.81 84.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.54 ' CG1' HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -68.65 -43.38 83.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.32 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.515 ' HG ' HG13 ' A' ' 53' ' ' VAL . 0.3 OUTLIER -59.35 -46.45 88.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.907 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 27' ' ' GLY . 5.2 mt -72.53 -50.32 26.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.93 -46.0 91.37 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.517 1.136 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 33.4 t80 -70.46 -12.98 61.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 0.722 . . . . 0.0 110.959 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.28 -10.19 16.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 95.63 -37.14 3.52 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.3 mmt180 -42.86 155.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.735 . . . . 0.0 110.26 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 22.1 t-20 -80.52 145.66 31.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.7 -153.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 77.72 124.37 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.555 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 139.56 -164.19 26.03 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.463 1.102 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 165.75 24.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 0.786 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.719 ' HG2' HD23 ' A' ' 38' ' ' LEU . 5.4 tttp -67.63 -44.83 77.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -57.69 -43.95 85.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.636 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 19.3 mt-10 -64.79 -44.36 90.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.262 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 25.6 mt -67.96 -43.18 79.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.258 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.719 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.1 mm? -58.62 -41.51 86.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 2.8 m -59.93 -37.94 80.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.446 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 11.5 mtpt -72.24 -41.57 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.467 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -62.13 -41.74 98.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.424 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.2 mt -65.41 -42.78 92.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 5.1 m170 -64.92 -29.81 70.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.649 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.438 HD23 ' HA ' ' A' ' 44' ' ' LEU . 3.2 mt -62.32 -40.61 96.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.7 mt -64.92 -34.07 77.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.297 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -82.17 -26.93 32.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -80.95 -4.44 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 104.73 -74.02 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 5.2 t 62.97 139.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.03 164.75 5.7 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 110.008 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -17.9 19.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.498 1.789 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.16 -37.94 89.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.515 HG13 ' HG ' ' A' ' 22' ' ' LEU . 48.5 t -70.94 -39.99 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.829 ' HA ' HD12 ' A' ' 57' ' ' ILE . 40.1 mt-30 -59.68 -38.03 80.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -36.68 65.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.58 -27.44 68.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.829 HD12 ' HA ' ' A' ' 54' ' ' GLN . 56.0 mt -60.82 -42.96 94.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.353 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.5 mtpt -70.12 -43.35 71.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.82 -46.93 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 110.293 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.926 HD22 ' HG3' ' A' ' 18' ' ' GLU . 14.7 mt -63.52 -46.86 84.1 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 39.8 t80 -67.93 -29.01 67.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 -74.67 -21.21 59.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.249 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 87.4 mtt-85 -80.98 -26.91 36.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.411 ' NH1' ' HG3' ' A' ' 15' ' ' ARG . 4.3 mtp85 -74.03 -10.57 59.76 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 110.259 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.522 ' CD1' ' C ' ' A' ' 65' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 110.965 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.8 mtt . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.498 0.19 . . . . 0.0 110.949 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.83 108.33 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.269 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.48 ' O ' ' CB ' ' A' ' 4' ' ' SER . 37.9 t70 -113.09 13.8 19.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.142 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.48 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.8 t 83.69 -50.38 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 110.01 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -75.08 -20.34 59.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 1.132 . . . . 0.0 109.348 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -72.98 -44.81 60.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 110.298 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.501 HD13 ' OE1' ' A' ' 54' ' ' GLN . 2.5 mt -63.39 -38.57 91.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.34 -50.73 66.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -60.4 -41.9 94.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 110.236 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.448 ' O ' HD23 ' A' ' 14' ' ' LEU . 0.4 OUTLIER -68.55 -45.58 71.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 111.067 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 1.081 ' CG2' HD13 ' A' ' 57' ' ' ILE . 2.9 t -56.16 -35.7 43.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 34.4 mtt -64.88 -8.05 13.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 28.0 t -94.4 -29.01 15.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.494 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER -52.72 157.42 1.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.487 ' O ' HD23 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -103.39 168.95 8.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.316 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.607 HG13 ' CD1' ' A' ' 37' ' ' LEU . 75.4 t -52.72 -41.29 37.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.09 -42.67 99.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.145 . . . . 0.0 109.987 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' OE1' ' A' ' 18' ' ' GLU . 1.1 mm-40 -70.82 -41.83 71.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.248 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.501 HD13 HD12 ' A' ' 22' ' ' LEU . 3.3 mm? -56.64 -36.67 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 -179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.3 -41.52 84.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.702 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -68.18 -40.03 82.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.501 HD12 HD13 ' A' ' 19' ' ' LEU . 13.7 mt -58.9 -46.35 88.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' GLY . 2.2 mt -75.21 -49.03 20.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.359 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.14 -45.08 88.44 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.464 1.102 . . . . 0.0 110.987 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.484 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 13.7 t80 -70.91 -13.46 62.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -106.94 -9.28 16.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.144 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 90.46 -26.24 10.97 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? -48.38 155.51 0.5 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 0.0 110.301 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -82.87 127.69 33.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.243 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.429 ' HA ' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -102.34 -150.63 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 109.297 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.1 t-160 78.49 119.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.533 1.145 . . . . 0.0 109.58 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 140.69 -166.79 25.79 Favored Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 4.2 mtt180 -74.74 169.0 18.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.758 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.476 ' HG2' ' CD2' ' A' ' 38' ' ' LEU . 5.9 ttmt -68.87 -45.67 70.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 49.4 t60 -58.44 -44.65 89.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.6 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -67.04 -41.05 87.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.607 ' CD1' HG13 ' A' ' 16' ' ' VAL . 14.0 mt -68.36 -40.85 81.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.699 ' CD1' HG12 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -58.73 -39.37 80.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 109.337 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 98.1 m -59.89 -39.92 86.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.47 179.929 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.435 ' HD2' ' CD1' ' A' ' 23' ' ' LEU . 15.3 mtmt -67.15 -39.84 86.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.36 -39.72 77.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.403 1.064 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.515 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.2 mt -66.89 -46.92 73.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.4 ' O ' ' N ' ' A' ' 47' ' ' ALA . 11.2 m170 -60.22 -29.16 68.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.679 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 44' ' ' LEU . 3.1 mt -62.64 -38.58 90.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.315 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 42' ' ' LEU . 1.1 mt -63.83 -25.68 68.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.6 -25.43 16.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -89.33 10.93 20.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 80.47 91.51 0.48 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.502 1.126 . . . . 0.0 111.02 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 16.5 p -99.6 124.94 45.29 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.321 -0.992 . . . . 0.0 108.321 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.84 165.75 4.24 Favored Pre-proline 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -19.59 17.78 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.579 1.831 . . . . 0.0 111.083 179.917 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.11 -39.01 79.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.586 1.179 . . . . 0.0 109.334 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 2.1 t -75.37 -42.51 43.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.501 ' OE1' HD13 ' A' ' 7' ' ' LEU . 4.9 mt-30 -59.66 -34.05 72.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.237 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 3.1 tpp -73.13 -37.51 66.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.435 ' O ' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -61.48 -27.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 1.081 HD13 ' CG2' ' A' ' 11' ' ' VAL . 89.5 mt -66.25 -40.13 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.34 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 35.2 mttt -70.38 -38.42 74.73 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -71.22 -50.36 33.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.373 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.702 HD11 HG11 ' A' ' 21' ' ' VAL . 4.6 mt -60.48 -42.79 97.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . 0.424 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 20.9 t80 -70.02 -42.24 73.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.64 -62.24 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 57.9 mtt180 -48.91 -36.91 18.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.79 38.77 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 110.321 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 17.1 p90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.039 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 ttt . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.504 0.192 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.629 ' HB1' HD21 ' A' ' 7' ' ' LEU . . . -170.45 116.57 0.5 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.495 ' O ' ' CB ' ' A' ' 4' ' ' SER . 22.1 t70 -121.58 18.15 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 2.0 t 84.76 -59.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 110.023 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.24 -34.29 45.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . 0.479 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 1.4 tt0 -69.46 -40.68 76.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.629 HD21 ' HB1' ' A' ' 2' ' ' ALA . 3.3 mm? -62.43 -37.44 85.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.533 ' HG2' HD13 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -65.48 -47.08 77.3 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.549 1.156 . . . . 0.0 109.391 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.53 -43.01 91.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.323 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.479 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 77.7 mtp -65.01 -45.95 83.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.989 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.537 HG23 HD13 ' A' ' 57' ' ' ILE . 2.6 t -61.36 -36.47 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.553 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.71 -12.39 23.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.075 . . . . 0.0 110.966 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 36.6 t -102.11 -1.53 31.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.963 -179.927 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.656 ' CD1' HD11 ' A' ' 22' ' ' LEU . 95.1 mt -82.47 150.21 27.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.577 ' O ' HD23 ' A' ' 19' ' ' LEU . 7.0 ptm180 -91.49 171.16 9.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 110.278 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.517 HG23 ' HB2' ' A' ' 34' ' ' LYS . 5.7 t -52.57 -45.95 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 179.921 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.69 -40.08 86.69 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.562 1.164 . . . . 0.0 109.962 -179.923 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.569 ' HG2' HD22 ' A' ' 60' ' ' LEU . 22.9 mt-10 -64.98 -44.37 89.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.929 HD13 HD12 ' A' ' 22' ' ' LEU . 4.3 mm? -57.56 -39.82 77.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 36.6 mt-30 -58.01 -32.23 67.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.266 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.549 HG11 HD21 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -73.43 -41.31 56.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.929 HD12 HD13 ' A' ' 19' ' ' LEU . 30.6 mt -58.83 -47.61 84.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.717 HD13 ' HD2' ' A' ' 40' ' ' LYS . 14.3 mt -76.04 -45.28 35.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.11 -45.59 87.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.499 1.124 . . . . 0.0 110.964 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -73.05 -12.3 60.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 0.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -105.11 -9.84 17.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 91.15 -31.99 5.4 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.554 ' HG3' HD21 ' A' ' 44' ' ' LEU . 4.7 mmp_? -43.46 158.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 0.778 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.6 t-20 -79.53 146.01 32.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -133.3 116.08 15.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.4 m-70 -175.44 103.19 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.627 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 159.94 -170.69 36.13 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.411 1.069 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.76 174.43 10.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 0.762 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.777 ' HG2' HD23 ' A' ' 38' ' ' LEU . 15.3 ttpt -62.76 -45.94 90.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -58.24 -44.37 88.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -64.96 -43.76 91.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.148 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.32 -42.74 78.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.224 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.777 HD23 ' HG2' ' A' ' 34' ' ' LYS . 2.2 mm? -60.39 -43.43 96.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 24.0 m -57.58 -43.45 84.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.432 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.717 ' HD2' HD13 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -72.42 -43.77 63.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.731 ' HB2' HD12 ' A' ' 19' ' ' LEU . . . -56.7 -36.32 69.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.533 HD13 ' HG2' ' A' ' 8' ' ' LYS . 0.9 OUTLIER -71.33 -45.15 63.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.449 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.5 m-70 -66.96 -27.85 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.58 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.554 HD21 ' HG3' ' A' ' 28' ' ' ARG . 1.8 mt -56.01 -32.54 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -68.8 -29.98 68.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.54 -24.1 19.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.361 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.09 2.37 27.57 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 85.91 106.81 0.73 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -138.87 109.76 6.74 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -48.79 171.15 0.11 Allowed Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.16 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.89 -3.79 14.43 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.569 1.826 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.44 -45.89 74.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.237 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 18.2 t -68.08 -33.71 62.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.386 1.054 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.432 ' HA ' HD12 ' A' ' 57' ' ' ILE . 40.9 mt-30 -59.84 -41.25 91.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.597 1.186 . . . . 0.0 110.273 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 13.4 mmt -61.09 -42.94 99.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.83 -35.83 79.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.537 HD13 HG23 ' A' ' 11' ' ' VAL . 96.3 mt -60.49 -35.82 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 27.9 mttt -69.61 -44.29 71.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -62.54 -49.94 73.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.433 1.083 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.569 HD22 ' HG2' ' A' ' 18' ' ' GLU . 6.0 mt -57.81 -46.78 84.18 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -64.73 -45.02 88.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.047 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.444 ' HB3' ' NH1' ' A' ' 62' ' ' ARG . 4.1 mtp-105 -62.9 -56.59 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.396 1.06 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 46.4 mtt85 -42.45 -28.62 0.22 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 65' ' ' PHE . 0.2 OUTLIER -84.52 -49.05 8.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.407 ' C ' ' O ' ' A' ' 64' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.616 1.197 . . . . 0.0 111.041 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 56.9 mtt . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.462 0.173 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -174.75 148.09 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -160.9 -44.68 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.505 ' HA ' HD12 ' A' ' 7' ' ' LEU . 2.2 t 167.45 -54.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.015 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -69.74 -26.73 64.46 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.25 -43.47 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.505 HD12 ' HA ' ' A' ' 4' ' ' SER . 6.4 mt -60.02 -39.65 86.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.365 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.405 ' HG3' HD22 ' A' ' 42' ' ' LEU . 0.1 OUTLIER -57.35 -51.38 69.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.28 -36.8 85.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.416 ' O ' HD23 ' A' ' 14' ' ' LEU . 3.2 mtm -69.52 -45.89 67.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.525 HG23 HG21 ' A' ' 57' ' ' ILE . 16.1 t -56.16 -35.69 43.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.915 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -61.54 -10.89 8.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.5 t -94.6 -12.92 26.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.54 ' CD2' ' N ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -64.76 153.99 38.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.461 ' O ' ' CD2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -94.26 169.2 10.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 84.1 t -53.74 -47.18 62.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.367 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.82 -42.97 85.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.459 ' CA ' ' OE1' ' A' ' 18' ' ' GLU . 1.0 OUTLIER -67.71 -38.89 84.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 19' ' ' LEU . 1.8 mm? -56.55 -45.88 80.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' GLY . 19.8 mt-30 -61.99 -31.86 72.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.694 HG11 HD11 ' A' ' 60' ' ' LEU . 0.5 OUTLIER -66.27 -46.32 87.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.413 ' N ' HG12 ' A' ' 21' ' ' VAL . 1.3 mp -57.28 -47.43 81.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.443 HD22 ' O ' ' A' ' 19' ' ' LEU . 1.6 mm? -72.2 -33.7 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 20' ' ' GLN . . . -67.9 -37.21 87.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.531 1.144 . . . . 0.0 110.943 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.419 ' HD2' HG22 ' A' ' 53' ' ' VAL . 0.3 OUTLIER -67.61 -39.14 84.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 0.748 . . . . 0.0 110.991 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -86.19 -8.54 57.73 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 89.53 -27.87 7.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.9 mmt-85 -40.08 151.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 0.758 . . . . 0.0 110.257 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 56.2 t30 -75.95 137.24 40.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -111.99 -153.27 0.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.469 ' CB ' ' O ' ' A' ' 30' ' ' LYS . 4.9 t-160 85.17 147.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.634 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 113.05 -177.83 18.38 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.587 1.179 . . . . 0.0 110.944 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . 0.465 ' CG ' ' HG3' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -64.26 169.92 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 0.759 . . . . 0.0 110.269 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.812 ' HG3' HD23 ' A' ' 38' ' ' LEU . 1.9 tptm -69.2 -39.19 78.77 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . 0.424 ' HB3' ' CD ' ' A' ' 33' ' ' ARG . 15.5 t60 -57.46 -44.92 85.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.557 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . 0.465 ' HG3' ' CG ' ' A' ' 33' ' ' ARG . 2.4 mm-40 -68.77 -41.39 78.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 40.8 mt -68.47 -37.67 80.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.915 HD11 ' HA ' ' A' ' 12' ' ' MET . 0.8 OUTLIER -58.25 -45.14 88.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . 0.478 ' CG2' ' CE1' ' A' ' 43' ' ' HIS . 27.6 m -62.97 -35.81 81.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 110.431 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.06 -43.52 98.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -70.17 -47.47 61.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.48 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.4 mt -61.71 -44.35 97.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.478 ' CE1' ' CG2' ' A' ' 39' ' ' THR . 24.5 m170 -63.72 -29.53 70.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.567 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.49 ' HA ' HD23 ' A' ' 44' ' ' LEU . 3.6 mt -61.28 -40.33 93.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 mt -66.75 -26.51 67.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.581 1.175 . . . . 0.0 109.31 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 21.5 mtmt -89.03 -28.5 20.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -84.19 4.75 29.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.23 69.23 1.38 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.54 1.15 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 22.6 p -69.21 139.96 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -66.4 164.87 27.43 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.965 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -25.25 12.04 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -69.34 -37.84 77.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.419 HG22 ' HD2' ' A' ' 25' ' ' TYR . 2.8 t -75.22 -35.03 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.619 ' HA ' HD12 ' A' ' 57' ' ' ILE . 26.5 mt-30 -59.92 -44.89 94.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.264 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 17.1 mmt -69.82 -32.48 70.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.984 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 3.4 tppt? -61.57 -27.32 68.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.377 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.619 HD12 ' HA ' ' A' ' 54' ' ' GLN . 62.3 mt -59.9 -43.54 92.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -69.18 -43.06 74.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.87 -50.19 71.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.694 HD11 HG11 ' A' ' 21' ' ' VAL . 14.2 mt -63.71 -44.72 92.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . 0.428 ' CB ' ' O ' ' A' ' 57' ' ' ILE . 29.7 t80 -69.31 -28.72 66.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 110.986 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 58' ' ' LYS . 2.4 mtp180 -73.19 -42.43 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.237 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -79.86 4.08 17.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.05 -10.43 30.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.341 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.522 0.201 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -133.86 121.95 22.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 4' ' ' SER . 61.7 t0 -134.14 16.49 3.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 3' ' ' ASP . 3.1 t 84.59 -49.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -72.86 -34.6 66.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.49 -42.24 95.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.225 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.423 HD12 ' HA ' ' A' ' 4' ' ' SER . 9.6 mt -61.91 -42.24 98.85 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.875 ' HE3' HD13 ' A' ' 45' ' ' LEU . 0.1 OUTLIER -68.2 -45.98 71.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -58.2 -44.07 87.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.581 ' SD ' ' CD2' ' A' ' 61' ' ' TYR . 64.1 mtm -71.38 -45.55 62.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 111.017 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.642 ' HA ' HD12 ' A' ' 14' ' ' LEU . 2.6 t -62.74 -39.45 84.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.377 1.048 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.29 -28.28 64.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 38.1 t -84.88 -37.86 20.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.072 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.642 HD12 ' HA ' ' A' ' 11' ' ' VAL . 81.7 mt -44.34 156.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -98.92 176.41 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.77 HG22 ' HA ' ' A' ' 34' ' ' LYS . 54.1 t -59.05 -47.5 89.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 -179.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.72 -42.06 83.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.943 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.428 ' OE1' ' CA ' ' A' ' 18' ' ' GLU . 1.2 mm-40 -68.51 -40.82 80.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.764 ' O ' HD22 ' A' ' 23' ' ' LEU . 5.0 mt -66.53 -36.29 82.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.665 ' HG2' HD11 ' A' ' 37' ' ' LEU . 17.3 mt-30 -57.94 -42.07 84.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.278 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.614 HG11 HD11 ' A' ' 60' ' ' LEU . 0.4 OUTLIER -61.26 -38.86 80.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.243 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.438 HD21 ' CD1' ' A' ' 60' ' ' LEU . 33.5 mt -57.86 -46.45 84.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.327 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.764 HD22 ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -74.08 -46.59 41.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -56.63 -46.15 89.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.547 1.154 . . . . 0.0 110.961 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 20.6 t80 -71.65 -10.01 59.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.752 . . . . 0.0 110.954 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -108.57 -11.58 15.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 23' ' ' LEU . . . 92.86 -23.89 26.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.42 1.075 . . . . 0.0 111.0 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.75 161.24 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -84.13 123.68 30.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.422 ' CG ' ' N ' ' A' ' 31' ' ' HIS . 0.9 OUTLIER -105.46 -145.4 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 30' ' ' LYS . 0.9 OUTLIER 63.67 84.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.594 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -166.56 179.1 40.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . 0.505 ' O ' HD23 ' A' ' 37' ' ' LEU . 29.5 mtt180 -72.71 155.88 39.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.77 ' HA ' HG22 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -47.97 -42.39 27.54 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.4 t60 -64.87 -34.46 78.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 109.537 -179.913 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -71.21 -49.65 41.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.316 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.77 ' HG ' HG13 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -57.93 -43.42 86.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.99 -49.19 77.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 44.4 m -59.48 -35.76 74.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.452 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -43.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.0 -46.38 71.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.453 ' HA ' HD12 ' A' ' 45' ' ' LEU . 1.0 OUTLIER -58.48 -42.88 88.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.7 t-80 -69.78 -28.84 66.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.503 ' CD1' ' CD1' ' A' ' 23' ' ' LEU . 4.7 mt -63.7 -41.33 98.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.875 HD13 ' HE3' ' A' ' 8' ' ' LYS . 3.3 mt -65.46 -46.04 81.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.8 mtmp? -70.94 -26.29 63.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -81.63 -7.57 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 101.81 -76.68 0.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.407 1.067 . . . . 0.0 110.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 8.9 t 62.47 145.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -62.49 163.06 16.13 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -14.13 21.09 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 110.946 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.67 -39.83 91.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.31 -40.1 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -60.5 -35.26 75.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 14.6 mmm -73.21 -37.15 66.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.08 -28.0 69.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.378 179.923 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.632 HD13 ' CG2' ' A' ' 11' ' ' VAL . 82.8 mt -63.01 -36.58 76.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -38.31 75.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -69.26 -49.79 52.9 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.482 1.114 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.614 HD11 HG11 ' A' ' 21' ' ' VAL . 7.1 mt -60.98 -48.96 79.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . 0.581 ' CD2' ' SD ' ' A' ' 10' ' ' MET . 25.3 t80 -61.64 -44.75 96.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.961 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 65' ' ' PHE . 1.0 OUTLIER -56.25 -56.81 16.47 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 110.287 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.552 ' O ' ' CE2' ' A' ' 65' ' ' PHE . 3.8 mtt-85 -39.83 -36.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.563 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -77.85 -43.62 29.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.32 179.949 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.563 ' CD1' ' O ' ' A' ' 64' ' ' ARG . 10.2 p90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.495 0.188 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -175.44 -175.41 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -114.82 -78.26 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.551 ' HA ' HD12 ' A' ' 7' ' ' LEU . 10.7 t -171.61 33.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.462 1.101 . . . . 0.0 110.02 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -126.76 -44.71 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . 0.486 ' CG ' ' SD ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -60.36 -39.8 88.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.551 HD12 ' HA ' ' A' ' 4' ' ' SER . 1.0 OUTLIER -59.35 -34.23 72.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.434 ' NZ ' ' O ' ' A' ' 4' ' ' SER . 0.0 OUTLIER -67.5 -51.16 54.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.63 -41.08 94.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.251 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.486 ' SD ' ' CG ' ' A' ' 6' ' ' GLU . 50.9 mtp -67.22 -46.6 73.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.443 ' CG2' HD13 ' A' ' 57' ' ' ILE . 2.1 t -56.14 -35.22 41.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.79 ' HA ' HD11 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -63.8 -9.41 14.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 0.0 110.942 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' LEU . 0.5 OUTLIER -98.43 -48.04 5.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.586 HD11 ' HB2' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -39.27 156.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.817 ' O ' HD12 ' A' ' 19' ' ' LEU . 3.3 mmt180 -96.04 169.29 10.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.586 HG13 ' CD1' ' A' ' 37' ' ' LEU . 30.4 t -52.77 -46.58 51.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.94 -42.81 80.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.956 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.581 ' HB3' HD12 ' A' ' 14' ' ' LEU . 4.9 mm-40 -69.96 -43.18 72.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.817 HD12 ' O ' ' A' ' 15' ' ' ARG . 1.0 OUTLIER -64.63 -35.47 81.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.0 mt-30 -58.09 -37.06 73.77 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.264 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.485 ' O ' ' CB ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -67.87 -39.15 81.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.633 HD21 ' CD1' ' A' ' 60' ' ' LEU . 24.6 mt -58.39 -47.15 84.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.829 HD13 ' HD2' ' A' ' 40' ' ' LYS . 10.1 mt -76.16 -48.22 21.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.417 1.073 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -55.93 -46.2 84.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.129 . . . . 0.0 111.025 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.485 ' CB ' ' O ' ' A' ' 21' ' ' VAL . 18.0 t80 -71.21 -30.26 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.78 . . . . 0.0 111.074 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -88.69 5.52 42.8 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 86.05 -43.45 3.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.689 ' HG3' HD21 ' A' ' 44' ' ' LEU . 5.5 mmp_? -40.47 134.83 1.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.317 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -71.15 146.23 49.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.156 . . . . 0.0 109.317 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.19 112.55 17.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 109.238 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.8 p-80 -164.2 127.36 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.599 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 131.58 -164.5 23.52 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.037 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -82.28 164.99 20.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.359 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.879 ' HG2' HD23 ' A' ' 38' ' ' LEU . 16.9 ttpt -56.3 -36.98 69.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.36 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -57.84 -43.73 86.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -45.21 82.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.928 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.586 ' CD1' HG13 ' A' ' 16' ' ' VAL . 10.7 mt -66.45 -35.96 81.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.412 1.07 . . . . 0.0 109.371 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.879 HD23 ' HG2' ' A' ' 34' ' ' LYS . 1.3 mm? -64.06 -51.67 62.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 3.7 m -58.56 -42.01 86.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.829 ' HD2' HD13 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -71.23 -43.64 66.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.397 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.411 ' O ' HD12 ' A' ' 45' ' ' LEU . . . -55.61 -35.44 65.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.273 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 42' ' ' LEU . 1.6 mt -76.27 -46.58 27.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.469 ' O ' ' N ' ' A' ' 47' ' ' ALA . 48.4 m170 -62.67 -28.38 69.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.587 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.689 HD21 ' HG3' ' A' ' 28' ' ' ARG . 0.9 OUTLIER -56.81 -40.13 75.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.433 HD13 ' CE ' ' A' ' 8' ' ' LYS . 1.0 OUTLIER -66.08 -39.38 89.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -76.26 -25.23 54.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 43' ' ' HIS . . . -86.75 11.13 13.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 73.49 114.61 0.07 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.576 ' SG ' HD22 ' A' ' 44' ' ' LEU . 0.8 OUTLIER -134.92 117.66 16.07 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -45.49 169.08 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -7.44 19.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.549 1.815 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.15 -38.62 72.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . . . . . . . . . 15.0 t -81.43 -41.4 18.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.402 ' HA ' HD12 ' A' ' 57' ' ' ILE . 10.9 mt-30 -59.66 -38.73 82.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.258 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.39 -38.42 65.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.453 ' HG3' ' CD1' ' A' ' 60' ' ' LEU . 0.9 OUTLIER -61.66 -27.56 68.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.443 HD13 ' CG2' ' A' ' 11' ' ' VAL . 62.6 mt -60.85 -42.22 91.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 mttm -70.24 -37.84 75.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -64.06 -50.28 69.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.633 ' CD1' HD21 ' A' ' 22' ' ' LEU . 4.8 mt -65.2 -38.72 91.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' TYR . . . . . 0.459 ' HB2' HD21 ' A' ' 14' ' ' LEU . 44.3 t80 -67.42 -40.81 85.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 65' ' ' PHE . 9.1 mtp180 -68.02 -54.39 18.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 73.1 mtt-85 -42.54 -37.33 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -96.38 43.55 1.08 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.515 ' O ' ' CD1' ' A' ' 65' ' ' PHE . 23.3 p90 . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 stop_ save_