data_2m7b_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 2m7b _Structure_validation_residue.Date_analyzed 2016-10-08 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 ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.477 ' CG1' ' HB3' ' A' ' 73' ' ' LYS . 33.8 m -66.71 -55.46 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.504 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.2 m-30 -51.63 -33.8 34.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -46.66 39.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.26 -34.79 68.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.477 ' HA ' ' CB ' ' A' ' 27' ' ' THR . 1.4 pt -85.94 -33.82 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.504 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.2 mm-40 -75.43 -8.57 57.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -72.22 -16.19 61.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.338 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 133.64 46.31 0.11 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.503 ' OG1' ' CD1' ' A' ' 51' ' ' LEU . 15.7 m -94.83 -50.16 5.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 0.0 110.432 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.48 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -129.04 172.08 11.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.652 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.32 147.47 50.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.541 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 2.6 pp20? -144.37 140.99 29.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.696 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.42 120.9 8.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.294 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -79.4 -1.94 39.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.646 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.696 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -130.17 98.16 4.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.611 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.6 tp10 -71.64 123.37 22.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.54 -26.71 12.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -89.28 118.28 28.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 0.76 . . . . 0.0 110.379 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.541 ' CZ ' ' HG2' ' A' ' 30' ' ' GLU . 4.1 m-85 -128.0 175.67 8.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 111.012 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.652 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 36.0 p90 -173.43 110.97 0.19 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 111.046 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.48 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 34.8 p -84.21 147.45 27.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -40.47 97.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 55.8 p -70.75 137.91 50.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.976 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.48 -27.7 11.09 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -145.19 81.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -33.63 42.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.9 t -67.87 -28.67 67.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -59.04 -32.09 69.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.474 ' CB ' ' CG2' ' A' ' 27' ' ' THR . . . -62.66 -41.27 98.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.451 ' CG ' ' HB ' ' A' ' 71' ' ' VAL . 0.2 OUTLIER -68.06 -53.17 27.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.446 ' N ' ' CD ' ' A' ' 49' ' ' GLU . 88.1 mt-10 -52.82 -50.36 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.263 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.525 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -59.68 -40.84 89.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.45 ' N ' HD11 ' A' ' 51' ' ' LEU . . . -62.83 -38.53 91.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -71.75 -27.88 63.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 58' ' ' LYS . 37.6 tt0 -72.79 -48.31 39.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.127 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.58 -50.46 44.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.59 ' CE2' HD11 ' A' ' 70' ' ' LEU . 1.2 t80 -55.24 -51.47 66.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.443 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 18.1 pt-20 -67.01 -29.08 68.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 54' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.432 ' HA ' ' CE2' ' A' ' 56' ' ' PHE . 15.1 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.533 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -48.74 -32.06 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 53.5 mm-40 -74.46 -49.69 21.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.59 HD11 ' CE2' ' A' ' 56' ' ' PHE . 5.7 tt -57.61 -55.98 27.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.533 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 2.9 m -50.49 -51.1 19.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.99 -40.39 76.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.499 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 0.2 OUTLIER -75.48 -22.52 57.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.514 ' N ' ' O ' ' A' ' 70' ' ' LEU . 94.9 t -73.45 -40.69 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.424 ' O ' ' SG ' ' A' ' 78' ' ' CYS . 9.5 p -74.78 -33.31 30.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.433 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -68.21 -54.36 18.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 17.2 m -57.18 -50.54 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.493 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.8 OUTLIER -53.38 -41.23 65.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.493 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.5 tp10 -74.78 -28.01 60.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 76' ' ' ALA . 73.9 tt0 -72.68 -20.67 61.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.458 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.3 mt -83.2 -19.09 37.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.458 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.07 46.06 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.467 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -118.24 133.7 55.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 0.758 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.473 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.7 OUTLIER -141.54 14.48 2.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.251 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.473 ' HB2' ' O ' ' A' ' 84' ' ' GLU . 40.0 tt0 174.53 157.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.433 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 5.7 t -103.56 85.57 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 108.34 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 52.3 m-85 -56.6 -23.21 39.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.404 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 23.2 t -63.92 -15.37 58.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.056 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 179.984 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.419 ' O ' ' CB ' ' A' ' 22' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.489 ' O ' ' CG2' ' A' ' 23' ' ' ILE . 10.5 p -72.88 -46.28 53.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.0 m-30 -67.35 -36.05 80.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.449 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -75.65 -41.58 41.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.419 ' CB ' ' O ' ' A' ' 18' ' ' ALA . . . -67.22 -37.56 83.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.489 ' CG2' ' O ' ' A' ' 19' ' ' VAL . 1.9 pp -81.59 -21.35 10.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.533 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 26.3 tt0 -96.62 -7.94 32.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 55' ' ' LYS . . . -65.42 -27.29 68.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.93 42.55 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.466 HG22 ' CD2' ' A' ' 28' ' ' LEU . 1.9 m -95.75 -49.71 5.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.77 . . . . 0.0 110.402 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.474 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.2 OUTLIER -126.81 175.99 7.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.663 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.42 158.29 38.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 5.5 pm0 -153.76 143.14 21.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.691 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.71 120.74 8.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -80.44 -0.75 38.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.646 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.6 -9.41 10.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.691 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -130.36 102.16 6.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.588 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -73.7 131.35 41.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.319 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 106.3 -32.54 7.23 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.406 ' OG1' ' HB2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -82.17 133.78 35.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 0.72 . . . . 0.0 110.345 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.599 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 24.4 m-85 -141.75 174.44 10.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 111.047 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.663 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 35.1 p90 -173.55 113.85 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.474 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 78.5 p -89.87 149.59 22.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -40.32 97.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.1 p -71.87 138.41 48.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.22 -26.31 17.31 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 35.6 m-20 -143.07 85.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 mm -70.27 -26.18 28.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.26 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -71.25 -28.66 64.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -58.98 -27.51 65.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.454 ' CA ' HG21 ' A' ' 27' ' ' THR . . . -67.36 -49.59 63.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' A' ' 50' ' ' GLU . 1.7 pt-20 -59.13 -41.66 88.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.421 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.7 OUTLIER -69.95 -36.93 75.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 13.0 mt -57.94 -52.6 64.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.498 ' CB ' ' CG2' ' A' ' 74' ' ' VAL . . . -65.37 -35.91 82.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 16.1 ttm180 -53.92 -46.51 71.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 58' ' ' LYS . 1.7 tp10 -77.9 -45.29 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -49.0 -53.68 18.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.668 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.66 -41.57 65.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.565 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 25.6 tt0 -63.39 -12.02 27.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 54' ' ' GLU . 12.3 tttp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.43 ' CG2' ' HG3' ' A' ' 53' ' ' ARG . 2.0 p . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.472 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 19.3 mm-40 -67.38 -28.92 68.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -72.69 -44.41 61.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.574 HD23 ' CD2' ' A' ' 56' ' ' PHE . 5.5 tt -62.55 -54.49 39.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.472 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 27.9 m -53.42 -45.77 57.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -58.25 -38.46 76.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -71.07 -28.68 64.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.498 ' CG2' ' CB ' ' A' ' 52' ' ' ALA . 85.4 t -68.72 -53.02 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 12.8 p -62.78 -34.25 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.05 -55.01 40.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -62.33 -36.03 72.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 9.9 m -55.86 -50.51 70.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 108.331 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -72.9 -29.31 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.145 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -70.6 -21.57 62.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 82' ' ' GLY . 9.7 mt -85.82 -18.84 31.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.84 48.51 0.37 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.123 . . . . 0.0 110.996 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.455 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -121.42 134.68 55.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 0.739 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.403 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 2.4 pt-20 -144.46 18.09 1.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.435 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 0.4 OUTLIER 172.2 155.5 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -101.49 88.08 3.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 108.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 37.8 t80 -55.4 -27.99 51.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.031 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.408 ' HB2' ' SG ' ' A' ' 86' ' ' CYS . 50.9 m -58.21 -15.96 11.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.044 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.284 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.49 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -76.51 -48.36 27.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.27 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.506 ' HA ' ' CG1' ' A' ' 23' ' ' ILE . 1.7 m-85 -64.29 -31.48 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -77.22 -41.65 30.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -65.61 -44.17 87.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.506 ' CG1' ' HA ' ' A' ' 20' ' ' TYR . 2.6 pp -67.71 -34.8 69.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.454 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 4.2 pt-20 -90.34 -3.07 57.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 110.25 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.487 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -65.92 -10.36 38.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 149.0 -14.18 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.382 1.051 . . . . 0.0 110.995 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.451 ' OG1' ' O ' ' A' ' 48' ' ' ALA . 0.7 OUTLIER -56.51 -49.88 73.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 0.753 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.485 ' CD1' HD13 ' A' ' 23' ' ' ILE . 2.9 pp -132.9 174.66 10.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.674 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -137.93 159.83 40.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.623 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.8 OUTLIER -150.41 141.36 22.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.689 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.83 121.11 9.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 108.319 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.6 tp10 -81.01 -1.42 43.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.642 HG23 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.36 -8.88 10.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.689 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -128.67 97.87 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -71.82 123.67 23.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.01 -26.39 12.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.52 1.138 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -89.17 129.51 35.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 110.39 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.623 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 33.1 m-85 -140.62 173.39 11.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 111.032 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.674 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 16.2 p90 -168.34 121.4 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.1 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.478 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 46.3 t -97.63 144.66 27.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -39.98 97.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 5.1 p -71.53 138.92 49.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.966 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.19 -25.18 19.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.026 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -143.35 84.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.7 mm -70.24 -33.39 54.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 45.6 m -69.82 -25.83 63.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.051 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.442 ' HG3' ' CD1' ' A' ' 51' ' ' LEU . 10.9 tp10 -58.36 -26.93 63.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.451 ' O ' ' OG1' ' A' ' 27' ' ' THR . . . -65.5 -49.14 70.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -64.78 -32.45 74.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.69 -57.65 5.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.514 ' O ' ' CG ' ' A' ' 55' ' ' LYS . 20.3 mt -55.21 -36.18 65.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.98 -38.87 69.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 35.1 ttp180 -56.7 -48.3 77.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.462 ' O ' ' N ' ' A' ' 58' ' ' LYS . 25.1 tp10 -77.59 -45.22 25.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.514 ' CG ' ' O ' ' A' ' 51' ' ' LEU . 42.1 mmtt -49.93 -53.88 23.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.701 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.21 -36.13 69.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.4 tp10 -71.46 -12.86 61.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.501 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 68' ' ' GLU . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.476 ' N ' ' CG2' ' A' ' 67' ' ' VAL . 2.1 tt0 -58.87 -35.54 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 30.0 tt0 -71.24 -41.86 69.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -60.31 -53.35 58.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.46 ' CG1' ' HG3' ' A' ' 53' ' ' ARG . 30.6 m -54.95 -46.08 76.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.412 ' N ' HG23 ' A' ' 71' ' ' VAL . 0.0 OUTLIER -60.08 -36.89 78.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.409 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 0.9 OUTLIER -67.32 -30.66 70.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.966 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.469 ' CG1' HG21 ' A' ' 23' ' ' ILE . 24.9 t -70.02 -57.56 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 109.351 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -58.22 -34.6 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -62.74 -53.81 48.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -57.85 -46.06 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 82.2 m -52.54 -50.33 63.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -66.14 -29.09 69.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -73.5 -21.02 60.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.459 ' O ' ' C ' ' A' ' 82' ' ' GLY . 0.2 OUTLIER -84.66 -18.01 36.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.459 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.1 58.11 0.5 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.424 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -130.28 135.53 48.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.445 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 3.9 mt-10 -140.87 20.64 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 110.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.482 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.0 OUTLIER 163.97 160.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.3 t -103.53 86.63 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 108.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 29.9 t80 -56.06 -27.74 54.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 66.0 m -58.6 -16.25 15.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.306 -179.981 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.526 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 2.2 m -56.33 -52.18 54.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.541 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 2.4 m-30 -50.82 -40.76 56.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.418 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.4 OUTLIER -60.59 -47.11 94.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.73 -55.87 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.483 ' CG2' ' HA ' ' A' ' 20' ' ' TYR . 0.0 OUTLIER -66.27 -12.22 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.541 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.3 tp10 -94.63 -24.33 17.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -52.53 -26.43 13.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.91 52.44 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.477 1.111 . . . . 0.0 111.001 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.497 HG22 ' CB ' ' A' ' 48' ' ' ALA . 1.8 m -94.31 -48.1 6.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.749 . . . . 0.0 110.396 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.482 HD21 ' CG2' ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.85 175.12 6.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.617 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.15 152.55 47.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.601 ' HB3' ' CD1' ' A' ' 38' ' ' TYR . 1.3 pm0 -146.78 139.72 25.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.705 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.37 115.28 2.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.108 . . . . 0.0 108.287 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 28.4 tt0 -79.2 2.9 19.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.644 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.85 -10.26 10.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.705 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -130.36 106.33 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.614 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -73.76 120.26 19.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.62 -8.49 30.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.498 ' OG1' ' O ' ' A' ' 34' ' ' HIS . 71.8 p -96.49 132.35 42.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 0.772 . . . . 0.0 110.397 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.601 ' CD1' ' HB3' ' A' ' 30' ' ' GLU . 32.4 m-85 -142.51 165.15 28.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.617 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 37.6 p90 -173.2 113.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 111.043 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.477 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 41.2 p -89.17 149.08 23.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.2 OUTLIER -40.21 97.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' SER . 24.6 p -71.11 138.62 49.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.49 -26.82 13.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -143.94 83.23 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 0.781 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -71.88 -38.06 63.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 36.7 p -68.69 -28.36 66.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -58.97 -27.66 65.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.542 ' O ' ' CB ' ' A' ' 52' ' ' ALA . . . -70.45 -31.02 68.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.479 ' CG ' ' HB ' ' A' ' 71' ' ' VAL . 1.0 OUTLIER -76.26 -43.74 40.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.519 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.3 pt-20 -62.75 -47.45 83.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.523 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -72.25 -27.54 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.27 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.542 ' CB ' ' O ' ' A' ' 48' ' ' ALA . . . -68.8 -44.29 73.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.515 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 2.1 ptp180 -67.64 -40.14 84.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.445 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 33.6 tp10 -65.61 -53.14 45.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -53.75 -52.32 60.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.568 ' CD2' HD11 ' A' ' 70' ' ' LEU . 1.5 t80 -68.03 -30.11 69.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 111.015 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 6.3 tm-20 -73.3 -20.18 60.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.254 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.2 tptt . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.988 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.469 ' CG2' ' HD3' ' A' ' 53' ' ' ARG . 7.3 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 31.9 mm-40 -63.63 -34.84 78.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.513 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 6.7 tp10 -74.75 -29.85 61.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.279 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.568 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.5 OUTLIER -74.04 -51.09 16.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.479 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 29.8 m -60.38 -43.24 93.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.9 tppt? -66.44 -52.32 47.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.513 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 0.0 OUTLIER -55.57 -35.33 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.497 ' CG2' ' O ' ' A' ' 70' ' ' LEU . 54.9 t -68.63 -57.8 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.2 t -52.62 -34.41 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.66 -40.59 88.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.494 HG22 ' CG2' ' A' ' 19' ' ' VAL . 39.8 t -68.14 -48.1 75.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 26.1 m -56.24 -51.22 68.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -66.88 -33.99 76.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.42 ' N ' ' HG3' ' A' ' 79' ' ' GLU . 14.0 tt0 -68.91 -22.34 64.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.448 ' O ' ' C ' ' A' ' 82' ' ' GLY . 11.3 mt -86.17 -19.31 30.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.448 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.22 52.76 0.41 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.535 1.147 . . . . 0.0 110.961 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.477 ' CB ' ' HB2' ' A' ' 38' ' ' TYR . . . -127.87 134.27 49.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 11.0 mp0 -142.18 17.97 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.441 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.4 tt0 173.17 158.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.436 ' CB ' ' HB ' ' A' ' 37' ' ' THR . 1.4 t -106.0 89.68 3.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -55.35 -29.74 58.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.415 ' HB2' ' SG ' ' A' ' 86' ' ' CYS . 41.8 m -56.18 -16.96 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.406 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.422 ' O ' ' CG2' ' A' ' 23' ' ' ILE . 13.7 p -69.09 -55.21 16.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.458 ' O ' ' N ' ' A' ' 24' ' ' GLU . 2.8 m-85 -49.85 -46.17 51.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.507 ' O ' ' N ' ' A' ' 25' ' ' ALA . 7.0 tt -69.7 -33.2 55.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.06 -32.81 71.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.461 ' CG1' HD12 ' A' ' 28' ' ' LEU . 0.1 OUTLIER -100.53 -21.46 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' A' ' 20' ' ' TYR . 6.6 mt-10 -97.16 7.51 46.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -77.49 -5.66 50.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.57 -16.13 1.44 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.405 ' OG1' ' HA ' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -64.06 -32.63 74.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 0.747 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.544 ' HG ' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -121.73 142.46 50.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.677 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.78 139.45 52.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.545 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 1.2 pp20? -140.37 144.16 36.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.678 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -58.61 123.08 15.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -80.26 -2.73 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.654 HG23 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.84 -8.31 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.678 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -129.73 98.2 4.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.611 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.419 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 pt-20 -71.88 122.79 21.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.86 -25.33 17.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -89.76 115.77 27.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 0.76 . . . . 0.0 110.408 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.545 ' CZ ' ' HG2' ' A' ' 30' ' ' GLU . 4.3 m-85 -126.53 175.44 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.677 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 18.5 p90 -172.17 118.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.544 ' CB ' ' HG ' ' A' ' 28' ' ' LEU . 18.1 p -93.12 152.45 19.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -49.12 95.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.428 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.5 t -70.35 139.64 52.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.5 -26.92 12.12 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 29.0 t0 -144.63 83.69 1.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 0.797 . . . . 0.0 109.336 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -71.7 -31.62 42.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.083 . . . . 0.0 109.303 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.473 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 71.5 m -61.32 -24.51 66.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.443 ' CG ' ' CD1' ' A' ' 51' ' ' LEU . 1.8 tt0 -58.19 -24.6 59.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.405 ' HA ' ' OG1' ' A' ' 27' ' ' THR . . . -63.21 -50.33 70.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.473 ' CG ' ' O ' ' A' ' 46' ' ' SER . 8.9 pt-20 -70.03 -37.59 75.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.421 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 4.0 mm-40 -59.93 -59.17 5.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.138 . . . . 0.0 110.288 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.443 ' CD1' ' CG ' ' A' ' 47' ' ' GLU . 12.9 mt -58.65 -37.91 76.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.501 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -65.96 -34.3 77.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.491 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 27.0 mtp85 -65.43 -43.9 89.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.334 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 61.2 tt0 -72.07 -55.41 7.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.419 ' HD2' ' N ' ' A' ' 55' ' ' LYS . 0.3 OUTLIER -52.43 -52.52 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.648 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 24.4 t80 -65.99 -31.34 72.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.491 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 1.9 tm-20 -67.13 -29.16 68.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.8 mtpm? . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.3 -179.977 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 21.4 t . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.422 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 10.9 pt-20 -48.72 -41.31 31.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.41 ' N ' ' CG ' ' A' ' 68' ' ' GLU . 29.1 tt0 -68.66 -40.55 80.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.648 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -61.03 -53.83 52.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.464 ' CG1' ' HG3' ' A' ' 53' ' ' ARG . 26.0 m -56.16 -40.73 66.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -58.09 -42.07 84.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.2 mptt -68.87 -28.77 67.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.338 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.42 HG11 ' CB ' ' A' ' 52' ' ' ALA . 61.2 t -67.43 -57.33 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -60.0 -34.16 55.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.235 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -60.73 -48.33 82.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -43.71 97.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 7.5 t -52.07 -50.03 62.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 108.286 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 -72.73 -28.68 62.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -68.52 -20.57 64.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 5.1 mt -83.39 -17.46 42.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.21 39.35 0.08 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.439 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -113.33 132.99 55.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 2.1 mp0 -138.88 25.07 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.546 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.8 mt-10 158.97 162.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.2 t -105.98 85.7 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 108.355 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -54.98 -28.09 49.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.132 . . . . 0.0 110.986 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 69.6 m -58.65 -15.13 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 108.342 179.999 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.509 ' O ' ' CG2' ' A' ' 23' ' ' ILE . 13.1 p -77.31 -46.47 28.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.515 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.5 m-30 -65.23 -32.82 74.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.507 ' O ' ' N ' ' A' ' 25' ' ' ALA . 3.5 tp -77.64 -43.85 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.14 -34.82 78.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.509 ' CG2' ' O ' ' A' ' 19' ' ' VAL . 1.8 pp -82.83 -26.58 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 29.8 tt0 -99.69 4.76 45.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -78.03 1.46 20.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.42 -9.6 3.49 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.478 ' CA ' HD11 ' A' ' 51' ' ' LEU . 0.5 OUTLIER -57.33 -48.76 78.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 110.396 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.483 ' CB ' ' HA ' ' A' ' 40' ' ' SER . 0.8 OUTLIER -135.79 172.1 13.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.335 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.652 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -129.34 154.34 46.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.589 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -145.11 147.95 33.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -81.13 138.62 35.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 108.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -101.84 19.26 18.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.544 ' CG1' ' CE1' ' A' ' 34' ' ' HIS . 1.5 p -105.92 -34.56 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.565 ' CE1' ' HB3' ' A' ' 88' ' ' SER . 0.2 OUTLIER -136.35 100.64 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.6 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.6 mm-40 -59.81 138.73 57.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.96 -31.28 7.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.458 1.099 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.411 ' HB ' ' CB ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -86.88 115.52 24.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.38 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.589 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 6.1 m-85 -131.91 175.5 9.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.652 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 30.6 p90 -172.73 112.63 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.483 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 91.7 p -87.54 152.11 22.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -40.64 96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.475 ' N ' ' O ' ' A' ' 40' ' ' SER . 32.5 t -71.97 138.61 48.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.98 -28.09 11.77 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -145.24 84.28 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -70.66 -34.84 58.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.2 p -67.86 -25.64 65.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.9 tp10 -60.28 -25.36 65.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -65.18 -50.37 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.48 ' CG ' ' O ' ' A' ' 46' ' ' SER . 6.7 pt-20 -67.85 -37.01 81.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 65.2 tt0 -63.3 -59.78 4.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.346 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.501 ' CD1' ' C ' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -61.29 -27.39 68.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.473 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -69.44 -36.76 76.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 0.7 OUTLIER -68.78 -40.12 79.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.577 1.173 . . . . 0.0 110.354 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -72.36 -56.51 5.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.47 ' HG3' ' CD2' ' A' ' 51' ' ' LEU . 23.9 mmtm -53.02 -51.53 61.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.351 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.722 ' CE2' ' CD1' ' A' ' 70' ' ' LEU . 41.3 t80 -63.54 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 37.6 tp10 -74.95 -9.09 58.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 32.3 tptt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.1 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.494 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 7.1 tt0 -67.22 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 110.245 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.454 ' O ' ' HG2' ' A' ' 72' ' ' LYS . 39.0 tp10 -72.48 -31.72 65.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.722 ' CD1' ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -74.88 -53.89 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.494 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 20.1 m -50.72 -48.23 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.454 ' HG2' ' O ' ' A' ' 69' ' ' GLU . 0.5 OUTLIER -61.83 -38.34 87.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 0.0 OUTLIER -70.23 -28.11 65.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.442 HG13 ' CB ' ' A' ' 52' ' ' ALA . 62.9 t -67.01 -57.25 10.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 3.1 p -61.31 -33.82 58.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -57.99 -54.41 47.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -55.97 -47.98 79.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.467 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -52.44 -40.98 62.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 108.32 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.467 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 50.0 tt0 -74.77 -30.87 61.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 70.2 mt-10 -70.06 -20.83 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.141 . . . . 0.0 110.279 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 82' ' ' GLY . 19.9 mt -84.33 -18.04 37.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.15 53.5 0.54 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.53 1.144 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.436 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -130.97 135.4 47.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.264 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.539 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 0.1 OUTLIER -141.93 22.71 2.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.2 OUTLIER 157.69 148.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.289 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.447 ' N ' ' HG2' ' A' ' 85' ' ' GLU . 29.0 p -106.21 111.92 24.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 108.321 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 54.1 p90 -68.77 -13.86 62.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.565 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.5 m -59.18 -48.4 81.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 6.5 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 108.325 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.471 ' CG2' ' HB3' ' A' ' 73' ' ' LYS . 9.9 p -61.82 -52.06 65.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.457 ' N ' ' CG1' ' A' ' 19' ' ' VAL . 1.5 m-30 -50.89 -29.8 12.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -75.16 -50.6 23.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.35 -36.87 34.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.478 HG22 ' CG2' ' A' ' 77' ' ' VAL . 2.2 pt -81.33 -32.25 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -72.61 -12.41 61.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.418 ' HB1' ' CE ' ' A' ' 55' ' ' LYS . . . -64.34 -13.71 51.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 124.73 36.35 0.6 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.529 ' OG1' ' CB ' ' A' ' 48' ' ' ALA . 0.5 OUTLIER -94.93 -32.47 13.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 0.754 . . . . 0.0 110.426 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.482 ' HG ' ' CB ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -120.94 164.07 17.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.654 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.67 133.48 50.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.604 ' CD ' ' CE2' ' A' ' 38' ' ' TYR . 5.7 pm0 -149.41 149.4 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.292 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 68.2 m -82.58 139.23 33.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 108.306 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -98.36 19.21 14.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.422 HG12 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -106.77 -33.2 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.609 ' CD2' ' OG ' ' A' ' 88' ' ' SER . 9.0 p-80 -134.59 97.03 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.598 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -65.1 145.8 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.64 -30.14 8.76 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.466 ' CG2' ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -97.71 115.27 27.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 0.783 . . . . 0.0 110.381 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.604 ' CE2' ' CD ' ' A' ' 30' ' ' GLU . 4.4 m-85 -130.88 176.05 8.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.654 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 25.1 p90 -173.29 119.05 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.482 ' CB ' ' HG ' ' A' ' 28' ' ' LEU . 19.5 t -83.2 152.44 25.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.972 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.424 ' C ' ' O ' ' A' ' 40' ' ' SER . 17.1 p-10 -38.64 96.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.48 ' N ' ' O ' ' A' ' 40' ' ' SER . 3.0 t -67.1 133.04 49.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.033 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.03 -30.8 8.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.454 1.096 . . . . 0.0 111.032 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -148.32 83.34 1.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.772 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.1 pt -72.44 -29.71 32.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 41.8 m -72.66 -25.57 61.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.8 tt0 -57.56 -30.15 65.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.533 ' O ' ' CB ' ' A' ' 52' ' ' ALA . . . -70.21 -36.56 74.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.461 ' HB3' ' CG2' ' A' ' 75' ' ' VAL . 0.3 OUTLIER -71.95 -36.71 69.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.415 ' HG2' ' NH2' ' A' ' 53' ' ' ARG . 7.5 mt-10 -72.25 -58.47 3.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.572 ' CD2' ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -58.23 -26.51 62.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.572 ' N ' ' CD2' ' A' ' 51' ' ' LEU . . . -72.57 -46.01 56.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.582 ' CB ' ' CG1' ' A' ' 71' ' ' VAL . 0.1 OUTLIER -57.61 -44.27 85.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.507 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 12.7 tt0 -76.3 -33.3 59.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.423 ' CG ' ' O ' ' A' ' 51' ' ' LEU . 16.1 mmmt -61.1 -53.23 59.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.66 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.66 -40.78 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.996 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.596 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 68.7 tt0 -55.07 -40.88 70.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 110.315 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.271 -179.987 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 3.0 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.459 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 28.0 mt-10 -67.17 -27.06 66.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -73.87 -47.59 37.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.568 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -60.03 -54.09 50.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.582 ' CG1' ' CB ' ' A' ' 53' ' ' ARG . 32.1 m -53.26 -52.04 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 21.1 tttt -54.15 -34.31 60.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.471 ' HB3' ' CG2' ' A' ' 19' ' ' VAL . 17.1 mmmt -72.24 -29.83 64.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.477 HG11 ' CG2' ' A' ' 23' ' ' ILE . 60.7 t -72.25 -44.35 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.461 ' CG2' ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -71.74 -33.04 47.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -63.15 -47.61 81.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.478 ' CG2' HG22 ' A' ' 23' ' ' ILE . 5.1 m -68.48 -35.28 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.446 ' N ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -56.22 -50.79 70.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 108.262 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.92 -40.22 68.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -62.29 -18.95 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.464 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.4 mt -82.31 -14.79 54.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.83 38.53 0.06 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.488 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -121.46 128.57 52.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 0.783 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.531 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 1.4 pp20? -149.71 18.85 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.531 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 175.11 135.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.342 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.466 ' HA ' ' CG2' ' A' ' 37' ' ' THR . 26.5 p -107.78 89.95 3.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 108.313 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -57.99 -15.13 7.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.609 ' OG ' ' CD2' ' A' ' 34' ' ' HIS . 0.3 OUTLIER -59.87 -32.74 70.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.975 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 108.329 -179.977 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.431 ' O ' HG22 ' A' ' 23' ' ' ILE . 6.5 p -55.2 -56.36 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.542 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 1.8 m-30 -49.1 -36.19 18.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.506 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -63.97 -52.22 59.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.98 -53.74 48.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.485 HD11 ' CD1' ' A' ' 28' ' ' LEU . 0.0 OUTLIER -66.55 -18.78 24.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 48.6 mt-10 -98.84 -0.35 42.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -70.36 -4.62 23.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.92 -0.17 4.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 0.0 111.041 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.447 HG22 ' CB ' ' A' ' 48' ' ' ALA . 0.9 OUTLIER -56.63 -45.18 81.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 110.393 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.485 ' CD1' HD11 ' A' ' 23' ' ' ILE . 3.2 pp -139.73 174.52 10.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.689 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -139.41 165.27 27.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.619 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 17.1 pm0 -161.46 146.55 13.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.483 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.8 OUTLIER -60.19 120.42 9.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 108.266 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -74.08 -1.14 18.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -106.69 -27.3 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.495 ' N ' ' CD2' ' A' ' 34' ' ' HIS . 1.4 m170 -100.53 92.67 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.612 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -68.9 119.75 13.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.087 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 108.92 -31.58 7.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.433 ' OG1' ' CB ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -83.79 130.88 34.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 110.422 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.619 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 32.9 m-85 -142.06 177.95 7.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.097 . . . . 0.0 110.995 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.689 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 34.6 p90 -167.9 113.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' SER . 4.2 p -92.66 147.47 22.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.45 ' CB ' ' OE1' ' A' ' 47' ' ' GLU . 0.8 OUTLIER -42.98 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.273 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' SER . 21.6 p -71.35 138.86 49.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 110.033 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.82 -27.44 12.06 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -144.78 83.44 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -72.11 -27.45 27.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 66.7 m -66.67 -25.68 66.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.45 ' OE1' ' CB ' ' A' ' 41' ' ' ASP . 1.1 pt-20 -58.2 -27.72 64.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.447 ' CB ' HG22 ' A' ' 27' ' ' THR . . . -60.78 -46.24 91.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.492 ' CG ' ' HB ' ' A' ' 75' ' ' VAL . 36.9 mt-10 -68.2 -44.44 75.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 41.9 tp10 -55.27 -58.8 6.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 11.5 mt -59.66 -35.05 73.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.469 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -61.81 -43.52 98.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -27.93 65.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 110.297 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 -67.97 -53.77 23.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 45.2 tptt -71.18 -37.58 72.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.273 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.482 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 3.3 t80 -61.96 -51.58 67.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.41 ' CG ' ' N ' ' A' ' 58' ' ' LYS . 8.6 pt-20 -65.3 -40.86 94.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.337 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.41 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 7.9 mtmp? . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.408 HG12 ' N ' ' A' ' 68' ' ' GLU . 11.4 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.477 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 72.7 tt0 -58.4 -33.45 69.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.329 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.5 tp10 -71.54 -38.86 71.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.1 tm? -67.12 -54.09 24.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.325 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.477 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 26.4 m -53.86 -42.95 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 27.5 tttt -62.72 -37.99 88.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 15.4 tttp -75.08 -24.71 58.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.459 ' CG1' ' HB3' ' A' ' 52' ' ' ALA . 70.0 t -68.21 -57.41 9.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.492 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 3.6 p -62.99 -38.02 80.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -54.05 -53.89 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.424 HG12 ' N ' ' A' ' 78' ' ' CYS . 0.4 OUTLIER -63.36 -40.58 89.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.432 ' SG ' ' CB ' ' A' ' 40' ' ' SER . 6.6 t -51.92 -50.38 61.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -74.28 -28.89 61.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 -68.13 -20.06 64.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 110.31 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 4.2 mt -82.9 -17.73 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.2 50.51 0.5 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.563 1.165 . . . . 0.0 110.982 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.416 ' HB2' ' O ' ' A' ' 38' ' ' TYR . . . -138.0 130.33 29.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 56.1 mt-10 -134.96 28.37 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.567 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.4 mm-40 161.9 158.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' ND1' ' A' ' 34' ' ' HIS . 43.4 t -92.82 79.13 4.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 108.266 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 79.3 t80 -39.94 -49.02 2.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -49.85 -41.91 46.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.944 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 108.272 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.524 ' CG2' ' CG2' ' A' ' 77' ' ' VAL . 0.2 OUTLIER -53.93 -55.75 12.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.532 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -56.99 -26.92 60.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.464 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -71.59 -38.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.477 ' O ' ' CG2' ' A' ' 27' ' ' THR . . . -70.8 -47.03 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.469 ' CG2' ' HA ' ' A' ' 74' ' ' VAL . 1.5 pp -68.16 -23.25 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 86.4 mt-10 -98.45 -11.57 22.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -52.18 -26.77 12.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 135.98 39.86 0.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.477 ' CG2' ' O ' ' A' ' 22' ' ' ALA . 0.2 OUTLIER -95.59 -45.03 7.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.431 0.724 . . . . 0.0 110.429 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.473 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -122.43 174.09 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.669 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -135.44 155.17 50.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.626 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.3 pm0 -151.14 141.44 22.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.681 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.72 118.86 5.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -80.3 1.06 30.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.522 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -107.61 -12.69 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.681 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -126.66 91.82 3.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.611 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -64.91 126.88 29.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.9 -31.72 7.07 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.515 1.135 . . . . 0.0 111.041 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -85.05 135.56 33.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 0.0 110.411 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.626 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 28.4 m-85 -141.56 175.59 9.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.669 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 27.9 p90 -174.86 111.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.999 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.473 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 65.6 p -85.38 151.67 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.023 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.95 97.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.455 ' N ' ' O ' ' A' ' 40' ' ' SER . 13.3 t -71.11 136.69 48.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.06 -29.94 9.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.71 81.4 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 0.727 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -73.28 -25.24 21.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 2.4 m -72.69 -26.06 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -58.92 -37.38 76.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.467 ' CB ' ' HB ' ' A' ' 27' ' ' THR . . . -65.46 -32.4 74.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.439 ' HG3' ' CG1' ' A' ' 71' ' ' VAL . 1.0 OUTLIER -71.61 -50.41 31.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.304 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.09 -47.32 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.234 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.532 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.79 -44.36 90.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.424 ' N ' HD12 ' A' ' 51' ' ' LEU . . . -67.05 -34.38 77.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.569 ' HA ' ' CD2' ' A' ' 56' ' ' PHE . 24.7 ttm180 -60.78 -43.44 98.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.266 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 26.8 mm-40 -77.89 -33.41 51.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.446 ' CE ' HD21 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -61.73 -54.14 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.67 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.56 -37.25 68.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.509 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 24.9 tt0 -58.85 -35.26 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.458 ' O ' ' CG ' ' A' ' 58' ' ' LYS . 12.6 tttm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.158 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.504 ' HA ' ' CZ ' ' A' ' 56' ' ' PHE . 14.5 p . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.481 ' O ' ' CB ' ' A' ' 72' ' ' LYS . 2.6 tp10 -60.62 -31.07 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -75.38 -42.33 54.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.1 . . . . 0.0 110.27 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.492 ' O ' ' CG2' ' A' ' 74' ' ' VAL . 0.3 OUTLIER -63.76 -53.64 47.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.25 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.458 ' CG2' ' O ' ' A' ' 67' ' ' VAL . 6.9 m -62.16 -37.9 79.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.481 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -63.78 -42.06 97.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.479 ' HG2' ' CG2' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -71.66 -25.65 62.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 70' ' ' LEU . 98.5 t -72.06 -55.7 12.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 4.3 p -67.55 -33.89 64.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 72' ' ' LYS . . . -64.25 -52.38 59.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.155 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.524 ' CG2' ' CG2' ' A' ' 19' ' ' VAL . 2.6 t -61.99 -48.63 87.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 28' ' ' LEU . 2.0 t -56.72 -40.19 75.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 108.283 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -74.92 -29.09 60.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 17.3 mt-10 -73.46 -21.34 60.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.462 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.2 mt -84.17 -18.95 35.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.462 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.1 45.92 0.21 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.504 1.128 . . . . 0.0 111.063 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.444 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -116.19 137.48 52.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.468 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 15.7 mt-10 -143.37 23.9 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 110.329 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.468 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 162.53 152.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.428 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -99.15 89.06 4.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 108.322 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . 0.475 ' CD1' ' C ' ' A' ' 87' ' ' PHE . 2.2 p90 -56.24 -28.21 57.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.43 ' HB2' ' CD2' ' A' ' 34' ' ' HIS . 23.0 m -57.81 -15.87 9.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.402 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 0.0 108.276 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' O ' ' HB2' ' A' ' 22' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 14.1 p -68.07 -49.05 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -61.95 -42.99 99.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.481 ' CG2' ' CZ ' ' A' ' 56' ' ' PHE . 0.5 OUTLIER -69.17 -39.96 79.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.4 ' HB2' ' O ' ' A' ' 18' ' ' ALA . . . -66.25 -35.16 79.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.515 HG13 ' O ' ' A' ' 20' ' ' TYR . 1.6 pp -90.1 -11.32 10.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.562 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.7 mm-40 -104.45 -6.25 20.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -75.46 -2.09 27.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.19 38.98 0.54 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 110.965 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.489 ' CB ' ' HA ' ' A' ' 23' ' ' ILE . 7.0 m -94.91 -48.57 5.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 0.775 . . . . 0.0 110.366 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.448 ' CD2' ' HB3' ' A' ' 40' ' ' SER . 6.2 mt -121.2 172.92 7.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.667 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.66 151.88 51.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.576 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.9 OUTLIER -148.74 140.84 23.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.686 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.08 120.17 7.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -79.27 -1.57 37.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.647 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.8 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.686 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -129.96 98.39 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.601 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -72.06 124.05 24.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.97 -27.63 10.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.481 1.113 . . . . 0.0 111.043 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -88.27 127.85 35.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 0.0 110.424 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.576 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 9.1 m-85 -138.6 176.17 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.007 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.667 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 14.4 p90 -171.45 122.22 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 42' ' ' SER . 67.9 m -89.69 143.93 26.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 40' ' ' SER . 5.8 p30 -40.43 97.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.462 ' N ' ' O ' ' A' ' 40' ' ' SER . 26.9 t -70.93 136.16 48.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.031 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.3 -27.2 12.97 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.432 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 6.2 m-20 -144.57 82.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.0 mm -73.16 -37.69 53.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 7.4 p -70.51 -28.87 65.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.033 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.432 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 21.8 tt0 -58.75 -27.03 64.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.52 ' O ' ' CB ' ' A' ' 52' ' ' ALA . . . -67.15 -39.86 86.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.457 ' HB3' ' CG1' ' A' ' 75' ' ' VAL . 2.6 pt-20 -74.08 -32.92 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.8 tm-20 -69.1 -57.0 6.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.307 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.53 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -64.69 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.52 ' CB ' ' O ' ' A' ' 48' ' ' ALA . . . -70.38 -51.07 32.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.54 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 1.5 ptm180 -58.88 -39.5 81.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.308 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.446 ' HA ' ' HB3' ' A' ' 57' ' ' GLU . 25.8 tp10 -68.76 -56.43 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 17.8 tptm -50.12 -51.33 44.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.647 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.11 -31.19 65.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.1 OUTLIER -54.48 -30.44 53.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.335 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 23.0 tptt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.982 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.482 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 2.0 p . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.415 ' O ' HG21 ' A' ' 71' ' ' VAL . 19.6 mm-40 -70.14 -39.81 75.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.341 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.45 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 74.2 mm-40 -74.87 -30.5 61.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.647 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 5.2 tt -72.2 -54.77 8.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.482 ' CG2' ' O ' ' A' ' 67' ' ' VAL . 12.0 m -55.02 -48.95 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.404 ' HG3' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -62.92 -34.86 78.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.511 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 75.6 mttt -73.27 -27.99 61.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.472 ' HA ' ' CG2' ' A' ' 23' ' ' ILE . 81.4 t -68.38 -52.54 36.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.457 ' CG1' ' HB3' ' A' ' 49' ' ' GLU . 3.0 m -64.67 -35.28 74.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -58.91 -54.88 42.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -64.46 -40.31 88.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 18.4 t -52.93 -50.02 64.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 108.292 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.42 -35.84 73.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -64.68 -20.71 66.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.452 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.0 mt -84.46 -18.08 37.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.452 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.64 49.57 0.39 Allowed Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.427 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -125.13 135.81 53.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.734 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.532 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 15.3 pt-20 -146.61 28.42 1.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.34 151.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -96.98 88.06 4.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 108.286 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 43.5 t80 -55.33 -28.01 50.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.037 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 23.3 t -58.28 -15.63 10.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 108.307 -179.999 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.441 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.559 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 0.8 OUTLIER -74.88 -53.27 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.559 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 0.7 OUTLIER -48.1 -39.58 20.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.505 ' O ' ' N ' ' A' ' 25' ' ' ALA . 3.7 tt -74.17 -37.15 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.418 ' N ' HG23 ' A' ' 21' ' ' ILE . . . -64.12 -34.27 77.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.583 ' CG1' ' CD2' ' A' ' 28' ' ' LEU . 0.0 OUTLIER -93.14 -23.55 5.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.549 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 6.0 tm-20 -97.48 5.26 49.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.505 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -78.35 0.46 25.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 126.18 3.24 6.87 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.463 ' HA ' ' CD1' ' A' ' 51' ' ' LEU . 0.8 OUTLIER -58.19 -49.41 77.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.436 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.583 ' CD2' ' CG1' ' A' ' 23' ' ' ILE . 0.6 OUTLIER -127.16 175.46 8.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.667 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.82 154.27 45.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.608 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -150.33 135.35 17.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 110.336 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.32 138.92 54.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.29 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -103.26 19.76 19.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.529 HG12 ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -104.46 -34.11 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.443 1.09 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CE1' ' HB3' ' A' ' 88' ' ' SER . 0.0 OUTLIER -134.51 110.3 9.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.623 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 mt-10 -64.73 136.65 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.46 -28.37 9.66 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.018 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.422 ' OG1' ' O ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -87.06 115.29 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 110.408 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.608 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 15.6 m-85 -134.63 175.01 9.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 111.038 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.667 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 35.5 p90 -171.11 117.99 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.988 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.471 ' O ' ' N ' ' A' ' 42' ' ' SER . 13.9 t -96.15 147.25 23.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 109.995 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.56 96.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 40' ' ' SER . 1.2 m -68.73 138.98 55.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.045 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.81 -29.21 9.59 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.483 1.114 . . . . 0.0 111.045 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.65 81.51 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 0.78 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.7 pt -73.37 -25.74 21.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.0 p -60.41 -24.59 65.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -56.69 -26.08 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -72.34 -33.78 67.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.453 ' CG ' ' HB ' ' A' ' 75' ' ' VAL . 22.5 mt-10 -73.7 -39.27 64.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 66.7 mm-40 -67.98 -49.76 59.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 110.297 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.463 ' CD1' ' HA ' ' A' ' 27' ' ' THR . 31.5 mt -59.22 -48.33 82.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.47 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -67.45 -34.82 77.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.437 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 1.8 ttp180 -55.35 -47.74 75.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -77.8 -39.84 42.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.465 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -51.17 -52.54 43.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.644 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -73.89 -41.34 62.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.536 ' N ' ' CG ' ' A' ' 56' ' ' PHE . 11.6 tp10 -62.73 -14.88 49.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 20.2 mmtm . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.478 ' HA ' ' CZ ' ' A' ' 56' ' ' PHE . 7.6 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.455 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 4.7 pm0 -64.14 -34.06 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 25.5 tp10 -74.85 -46.96 32.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.73 -54.66 43.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.46 ' CG2' ' O ' ' A' ' 67' ' ' VAL . 8.1 m -54.55 -48.53 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.463 ' O ' ' CE ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -49.51 -42.48 43.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.3 mptm? -71.16 -28.47 64.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.47 HG11 ' CB ' ' A' ' 52' ' ' ALA . 55.9 t -70.32 -57.59 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.453 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -54.23 -40.05 45.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -58.25 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.486 HG11 ' CG2' ' A' ' 23' ' ' ILE . 0.4 OUTLIER -61.24 -45.91 97.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.448 ' N ' HG12 ' A' ' 77' ' ' VAL . 3.5 t -52.56 -50.72 62.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.284 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -69.82 -28.37 65.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.279 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -68.52 -20.58 64.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.477 ' O ' ' C ' ' A' ' 82' ' ' GLY . 8.2 mt -82.66 -19.89 37.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.38 58.49 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.47 ' CB ' ' HB2' ' A' ' 38' ' ' TYR . . . -135.38 131.77 36.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 0.755 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.561 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.4 pp20? -141.81 20.24 2.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.561 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 3.3 mt-10 156.13 153.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 15.5 p -105.95 128.13 53.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 108.336 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 30.7 m-85 -89.05 -10.85 45.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 111.041 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.555 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.9 m -60.37 -46.91 88.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.01 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 13.4 m . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 108.315 -179.988 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.427 ' O ' HG21 ' A' ' 23' ' ' ILE . 1.5 p -53.8 -54.73 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.485 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -47.49 -41.06 19.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.452 ' O ' ' N ' ' A' ' 25' ' ' ALA . 2.1 mm -66.89 -36.95 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.35 -34.62 78.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.477 HG12 ' CD2' ' A' ' 28' ' ' LEU . 0.0 OUTLIER -95.49 -11.23 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.485 ' N ' ' O ' ' A' ' 20' ' ' TYR . 37.7 mt-10 -105.49 2.78 28.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.261 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -69.71 -3.73 16.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.349 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 127.2 9.46 4.14 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.436 ' CG2' HD23 ' A' ' 28' ' ' LEU . 0.8 OUTLIER -57.02 -31.47 65.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.351 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.529 ' CB ' ' HA ' ' A' ' 40' ' ' SER . 0.5 OUTLIER -138.93 172.7 12.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.668 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.43 156.22 43.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.605 ' CD ' ' CE1' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -147.39 142.91 27.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.671 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.31 125.95 25.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.278 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 mp0 -81.61 -3.35 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.633 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -108.2 -8.75 11.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.927 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.671 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -129.27 96.85 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 109.619 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -73.3 126.52 30.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.66 -22.13 28.88 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.478 ' CG2' ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -94.04 118.95 32.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 110.426 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.605 ' CE1' ' CD ' ' A' ' 30' ' ' GLU . 4.0 m-85 -128.61 177.4 7.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.668 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 24.1 p90 -171.13 117.35 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.529 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 39.8 t -82.18 151.44 26.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 15.7 p30 -41.35 96.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 40' ' ' SER . 42.0 t -71.68 134.07 46.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.968 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -29.12 10.14 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.472 1.108 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.45 ' HB2' ' CB ' ' A' ' 47' ' ' GLU . 14.0 p30 -146.26 83.43 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 0.797 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.72 -31.8 42.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 8.3 p -72.7 -26.81 61.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.45 ' CB ' ' HB2' ' A' ' 44' ' ' ASP . 10.8 tp10 -58.66 -33.44 70.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -70.14 -35.94 74.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.491 ' O ' ' CG1' ' A' ' 71' ' ' VAL . 0.7 OUTLIER -64.18 -44.64 91.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.467 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.4 pt-20 -71.99 -44.53 63.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.508 ' O ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.39 -41.9 85.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.433 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.91 -42.08 73.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.591 ' CD ' ' C ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER -52.92 -38.77 62.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.559 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 45.3 mt-10 -79.2 -38.45 35.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 21.8 tptt -55.38 -52.76 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.664 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.21 -41.21 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.609 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 51.0 tt0 -62.54 -23.04 66.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 tptm . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.463 HG23 ' CZ ' ' A' ' 53' ' ' ARG . 2.9 p . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.45 ' O ' ' CB ' ' A' ' 72' ' ' LYS . 6.0 tm-20 -68.5 -33.67 74.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 110.342 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 12.3 tp10 -76.69 -31.03 56.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.5 ' O ' ' CG2' ' A' ' 74' ' ' VAL . 1.4 mm? -74.56 -53.12 10.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.491 ' CG1' ' O ' ' A' ' 49' ' ' GLU . 17.2 m -62.36 -38.84 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.45 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 25.6 ttmt -69.02 -48.75 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.519 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 0.0 OUTLIER -60.41 -31.66 70.59 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 70' ' ' LEU . 72.8 t -72.66 -57.59 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.33 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -54.25 -35.62 30.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.88 -52.06 58.6 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 0.0 109.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.505 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 60.9 t -56.6 -48.68 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.457 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -54.34 -40.84 68.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 108.292 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.457 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 22.8 mt-10 -74.37 -28.46 61.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 69.0 tt0 -76.06 -20.78 57.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 110.236 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.427 ' O ' ' C ' ' A' ' 82' ' ' GLY . 13.9 mt -84.52 -17.41 39.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 34.24 41.14 0.2 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.49 1.118 . . . . 0.0 110.999 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.413 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -116.32 130.47 56.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 0.791 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.548 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.0 OUTLIER -139.41 28.23 2.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.548 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.5 OUTLIER 157.28 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.478 ' HA ' ' CG2' ' A' ' 37' ' ' THR . 3.5 t -101.01 85.84 2.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 108.322 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 51.9 m-85 -55.62 -27.51 50.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 69.0 m -58.96 -15.7 14.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 109.955 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 108.314 179.975 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.512 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -75.1 -50.06 26.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.512 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 1.8 m-30 -62.65 -31.71 72.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.477 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -76.71 -38.54 30.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.87 -44.15 81.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.482 ' CG1' ' HA ' ' A' ' 20' ' ' TYR . 2.7 pp -68.82 -35.16 68.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 3.9 pt-20 -88.93 -4.46 58.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.487 ' CB ' ' HG2' ' A' ' 55' ' ' LYS . . . -63.7 -11.33 25.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.4 -6.06 3.28 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.466 HG22 ' CB ' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.31 -48.7 78.26 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 0.778 . . . . 0.0 110.403 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.471 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -128.92 174.89 9.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.3 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.55 ' HB1' ' CZ ' ' A' ' 39' ' ' PHE . . . -136.86 138.28 40.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.638 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.0 pp20? -137.86 135.38 36.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.523 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.45 124.17 17.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.288 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -72.63 -6.33 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.45 HG22 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.27 -15.53 8.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.523 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.5 OUTLIER -102.31 96.94 7.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.611 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -71.47 118.94 14.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.55 -18.16 55.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.403 ' CB ' ' HB3' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -89.75 115.28 26.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.408 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.638 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 12.6 m-85 -132.81 173.35 11.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 111.014 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.63 ' O ' ' CD1' ' A' ' 39' ' ' PHE . 0.1 OUTLIER -162.93 122.45 2.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 111.007 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.471 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 92.6 p -102.49 148.57 25.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -43.51 97.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 40' ' ' SER . 6.7 m -70.48 139.17 51.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.98 -26.36 14.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 47' ' ' GLU . 3.0 t0 -143.94 84.39 1.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -71.85 -24.39 22.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 109.338 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.8 p -71.92 -26.26 62.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.416 ' HB2' ' O ' ' A' ' 44' ' ' ASP . 8.2 mm-40 -58.55 -26.43 63.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.466 ' CB ' HG22 ' A' ' 27' ' ' THR . . . -62.27 -47.18 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.448 ' HB3' ' CG2' ' A' ' 75' ' ' VAL . 0.9 OUTLIER -70.84 -34.56 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.325 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -63.67 -58.72 6.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 25.0 mt -55.49 -42.6 74.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.485 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -67.83 -33.79 75.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.519 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 26.3 ttm180 -60.16 -45.83 91.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 58' ' ' LYS . 53.0 tt0 -77.21 -54.57 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.487 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 10.8 tptp -48.89 -54.36 15.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.574 ' CD2' HD11 ' A' ' 70' ' ' LEU . 1.6 t80 -64.65 -42.86 95.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.519 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.0 tp10 -68.39 -13.09 62.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 54' ' ' GLU . 25.3 tptt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.484 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 3.9 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 12.8 mp0 -64.36 -34.21 77.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -73.53 -43.26 60.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.574 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.7 OUTLIER -62.69 -54.49 38.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.484 ' CG2' ' O ' ' A' ' 67' ' ' VAL . 13.2 m -56.95 -38.67 60.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -59.26 -46.96 87.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.49 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 17.1 mtpp -60.86 -32.72 72.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.459 ' CG1' HG22 ' A' ' 23' ' ' ILE . 59.4 t -65.05 -51.64 63.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.448 ' CG2' ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -55.21 -43.57 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.26 -51.23 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 28.9 t -56.72 -38.76 59.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 41.6 t -57.8 -50.01 74.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -67.7 -30.99 70.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -77.42 -20.06 55.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.632 ' CD1' ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -84.17 3.77 33.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.69 38.9 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.585 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -70.21 104.01 2.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.749 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.526 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 16.3 pt-20 -118.51 -51.8 2.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.526 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.8 OUTLIER 158.83 148.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.464 ' SG ' ' O ' ' A' ' 86' ' ' CYS . 18.8 p -102.87 115.59 30.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 108.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -88.96 -18.19 27.95 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.419 ' HG ' ' CD2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -56.55 -16.98 6.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.985 -179.971 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 108.294 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.458 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 15.0 m -60.36 -53.4 49.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.458 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 2.1 m-30 -53.84 -26.09 22.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -75.31 -52.62 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.6 -40.67 53.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.433 ' HA ' ' CB ' ' A' ' 27' ' ' THR . 1.3 pt -77.16 -33.62 20.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -71.31 -14.06 62.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.493 ' O ' ' CE ' ' A' ' 55' ' ' LYS . . . -65.0 -26.71 68.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.536 ' O ' ' CD1' ' A' ' 51' ' ' LEU . . . 140.98 44.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.468 ' CG2' ' CD2' ' A' ' 28' ' ' LEU . 7.4 m -87.35 -46.02 10.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 110.426 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.468 ' CD2' ' CG2' ' A' ' 27' ' ' THR . 0.2 OUTLIER -140.83 175.28 9.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.594 ' HB2' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.34 143.49 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.628 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 12.0 pm0 -143.43 147.17 34.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.322 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.479 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.6 OUTLIER -66.8 117.2 8.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 108.317 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 pm0 -72.04 -2.99 20.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.27 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -27.39 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.508 ' N ' ' CD2' ' A' ' 34' ' ' HIS . 1.1 m170 -103.64 92.34 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.611 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -63.87 121.28 13.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 102.42 -22.66 36.81 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.426 HG23 ' CE2' ' A' ' 87' ' ' PHE . 0.2 OUTLIER -87.48 119.52 27.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 0.782 . . . . 0.0 110.369 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.628 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 22.4 m-85 -136.76 174.83 10.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.631 ' O ' ' CD1' ' A' ' 39' ' ' PHE . 0.2 OUTLIER -167.35 124.96 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 111.011 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.493 ' O ' ' N ' ' A' ' 42' ' ' SER . 81.2 p -99.62 147.84 24.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.025 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 40' ' ' SER . 2.1 t0 -39.36 96.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.493 ' N ' ' O ' ' A' ' 40' ' ' SER . 30.1 t -72.01 138.02 47.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 107.09 -29.4 10.74 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -146.5 82.74 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.306 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.408 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -72.16 -23.84 21.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.955 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 58.0 m -72.64 -26.98 61.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.402 ' O ' ' HB2' ' A' ' 51' ' ' LEU . 7.1 mt-10 -58.15 -35.07 71.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -68.95 -33.3 73.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.484 ' OE1' ' CG2' ' A' ' 75' ' ' VAL . 0.0 OUTLIER -64.48 -54.58 30.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 90.6 mt-10 -69.02 -36.19 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.536 ' CD1' ' O ' ' A' ' 26' ' ' GLY . 2.7 tt -61.87 -48.07 82.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.295 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.478 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -70.55 -32.24 69.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.466 ' HG2' ' CG2' ' A' ' 67' ' ' VAL . 8.1 tmm_? -63.41 -42.35 98.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 55' ' ' LYS . 3.3 pt-20 -77.07 -46.53 23.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.502 ' N ' ' CG ' ' A' ' 54' ' ' GLU . 10.6 tttp -60.36 -37.54 81.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.697 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 5.5 t80 -76.95 -35.73 57.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 5.7 tm-20 -61.11 -36.59 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 71.1 mmtt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.466 ' CG2' ' HG2' ' A' ' 53' ' ' ARG . 14.5 p . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.419 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 85.1 tt0 -49.74 -52.34 32.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.418 ' HG3' ' NZ ' ' A' ' 73' ' ' LYS . 3.5 tp10 -66.69 -29.53 69.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.697 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.2 OUTLIER -64.21 -53.76 44.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 29.5 m -60.43 -40.55 84.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.423 ' N ' HG22 ' A' ' 71' ' ' VAL . 0.9 OUTLIER -60.82 -36.53 79.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.496 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 0.0 OUTLIER -75.18 -26.5 59.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.468 HG11 ' CB ' ' A' ' 52' ' ' ALA . 86.9 t -72.47 -42.59 64.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.484 ' CG2' ' OE1' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -71.18 -37.79 67.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.8 -49.88 64.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 85.2 t -65.32 -40.72 89.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 2.7 t -59.88 -50.49 73.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -67.47 -29.96 69.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.18 -19.33 56.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.127 . . . . 0.0 110.312 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.414 ' O ' ' C ' ' A' ' 82' ' ' GLY . 0.4 OUTLIER -83.91 9.12 12.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.33 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.414 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 36.63 45.26 0.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.587 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -78.42 102.69 7.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.524 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.3 pp20? -124.4 -36.63 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.316 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.524 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.78 159.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.431 ' SG ' ' ND1' ' A' ' 34' ' ' HIS . 46.0 t -84.09 80.91 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 108.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . 0.599 ' CD1' ' N ' ' A' ' 88' ' ' SER . 34.7 p90 -44.58 -46.15 9.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.599 ' N ' ' CD1' ' A' ' 87' ' ' PHE . 0.4 OUTLIER -50.79 -43.77 58.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.438 ' CG2' ' HA ' ' A' ' 74' ' ' VAL . 11.4 p -55.97 -55.33 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 3.4 m-30 -53.82 -25.89 21.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -72.11 -53.64 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.466 ' HB1' ' CB ' ' A' ' 52' ' ' ALA . . . -51.08 -40.65 58.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.472 ' HB ' ' CG2' ' A' ' 27' ' ' THR . 0.7 OUTLIER -77.25 -34.07 20.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -71.27 -16.23 62.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.473 ' CB ' ' HD2' ' A' ' 55' ' ' LYS . . . -60.09 -15.74 25.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.13 42.95 0.38 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.472 ' CG2' ' HB ' ' A' ' 23' ' ' ILE . 1.1 t -94.68 -48.61 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.489 ' CB ' ' HA ' ' A' ' 40' ' ' SER . 1.2 pp -127.46 160.66 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.66 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -130.25 162.8 28.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.589 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.5 pp20? -149.56 138.92 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.323 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.692 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.04 120.57 8.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.424 1.077 . . . . 0.0 108.302 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -80.29 -0.63 37.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.649 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.58 -8.47 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.692 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -130.65 99.38 4.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.596 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -71.68 122.72 21.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.67 -24.24 17.79 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.475 1.11 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.455 ' CG2' ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -89.36 128.87 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 0.782 . . . . 0.0 110.439 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.589 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 8.2 m-85 -138.83 175.77 9.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 111.01 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.66 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 42.3 p90 -172.72 115.32 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.497 ' O ' ' N ' ' A' ' 42' ' ' SER . 14.6 m -92.24 147.95 22.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.0 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.01 95.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.497 ' N ' ' O ' ' A' ' 40' ' ' SER . 8.5 p -72.35 140.47 48.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.976 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.78 -28.37 10.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.416 ' OD2' ' N ' ' A' ' 47' ' ' GLU . 6.1 t0 -145.83 81.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 0.747 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.451 HG13 ' N ' ' A' ' 46' ' ' SER . 0.9 OUTLIER -73.64 -31.57 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.451 ' N ' HG13 ' A' ' 45' ' ' ILE . 3.6 p -68.73 -24.21 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.416 ' N ' ' OD2' ' A' ' 44' ' ' ASP . 1.2 mt-10 -56.44 -27.87 57.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.419 ' HA ' ' OG1' ' A' ' 27' ' ' THR . . . -69.64 -44.38 70.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.462 ' CG ' ' N ' ' A' ' 50' ' ' GLU . 1.2 pt-20 -60.82 -44.85 96.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.462 ' N ' ' CG ' ' A' ' 49' ' ' GLU . 4.1 tm-20 -65.29 -51.88 57.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.289 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.521 ' O ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -57.39 -37.66 73.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.521 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -64.34 -40.35 95.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.424 ' HG2' ' N ' ' A' ' 54' ' ' GLU . 4.5 ptt180 -64.75 -34.19 77.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.35 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.424 ' N ' ' HG2' ' A' ' 53' ' ' ARG . 24.5 tt0 -66.73 -56.21 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.473 ' HD2' ' CB ' ' A' ' 25' ' ' ALA . 1.1 tttm -66.79 -31.08 71.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.571 ' CZ ' HG11 ' A' ' 67' ' ' VAL . 1.2 t80 -69.16 -41.72 76.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.593 1.183 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -70.2 -32.3 70.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.494 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.571 HG11 ' CZ ' ' A' ' 56' ' ' PHE . 8.3 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.597 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.1 tp10 -48.83 -26.58 2.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 31.1 tp10 -75.09 -50.77 15.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.435 HD23 ' N ' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -60.72 -56.22 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.597 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 6.2 m -53.56 -42.98 52.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 1.5 tmtp? -60.2 -35.0 74.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 2.9 ttpp -74.59 -28.53 60.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.438 ' HA ' ' CG2' ' A' ' 19' ' ' VAL . 78.6 t -63.54 -56.99 13.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.59 -34.15 68.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.502 ' O ' ' CB ' ' A' ' 80' ' ' GLU . . . -63.34 -32.29 73.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.402 ' HA ' ' HB3' ' A' ' 80' ' ' GLU . 0.4 OUTLIER -75.06 -40.19 44.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 35.3 m -56.97 -52.43 65.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.405 ' HG3' ' O ' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -71.01 -41.52 70.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 76' ' ' ALA . 32.8 tt0 -61.18 -19.03 61.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.456 ' O ' ' C ' ' A' ' 82' ' ' GLY . 11.1 mt -82.28 -17.77 44.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.71 47.56 0.31 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.459 1.1 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.465 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -132.2 129.86 40.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.49 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 7.0 mp0 -140.81 17.44 2.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.49 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 176.25 158.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.455 ' HA ' ' CG2' ' A' ' 37' ' ' THR . 5.0 t -105.97 84.93 2.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 108.317 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 17.8 t80 -54.9 -26.74 37.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.413 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 20.9 t -60.05 -15.47 23.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.037 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 -179.986 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.437 ' CG2' HG22 ' A' ' 77' ' ' VAL . 4.0 p -54.55 -56.49 10.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.483 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -48.96 -34.64 13.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.514 ' O ' ' CB ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -73.09 -34.01 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.01 -33.3 75.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.471 HG21 ' CG1' ' A' ' 77' ' ' VAL . 0.0 OUTLIER -94.19 -21.94 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.6 tt0 -100.23 4.8 44.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 21' ' ' ILE . . . -79.35 2.05 22.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 122.72 4.73 8.66 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.54 ' CG2' ' CB ' ' A' ' 48' ' ' ALA . 55.5 m -61.7 -44.3 97.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 0.79 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.466 HD11 ' CG1' ' A' ' 23' ' ' ILE . 0.4 OUTLIER -121.8 173.9 7.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.655 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -134.31 144.72 48.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.6 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.5 OUTLIER -143.86 137.12 27.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.282 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.668 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.11 115.39 2.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 108.314 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.3 pm0 -79.88 5.28 14.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.654 ' CG2' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.81 -8.91 10.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.668 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -131.88 106.52 8.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.596 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -71.79 120.47 17.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.87 -9.79 37.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.503 ' CG2' ' HB2' ' A' ' 31' ' ' CYS . 0.5 OUTLIER -95.46 131.67 41.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.535 0.785 . . . . 0.0 110.39 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.6 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 26.2 m-85 -144.41 169.0 18.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.655 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 32.2 p90 -174.29 114.38 0.19 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 111.028 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.472 ' O ' ' N ' ' A' ' 42' ' ' SER . 24.9 m -92.87 149.14 21.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 110.011 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -39.66 97.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.472 ' N ' ' O ' ' A' ' 40' ' ' SER . 40.3 t -71.6 140.06 49.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.27 -28.77 9.87 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -146.25 82.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 0.738 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -73.52 -32.22 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 61.4 m -69.07 -28.63 66.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.499 ' O ' ' CD2' ' A' ' 51' ' ' LEU . 16.6 tt0 -58.76 -33.04 69.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.3 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.54 ' CB ' ' CG2' ' A' ' 27' ' ' THR . . . -61.55 -45.96 91.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.429 ' HG2' ' N ' ' A' ' 50' ' ' GLU . 0.5 OUTLIER -63.67 -41.5 98.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -59.04 -59.6 5.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.499 ' CD2' ' O ' ' A' ' 47' ' ' GLU . 1.2 pp -61.84 -26.46 68.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.75 -48.0 67.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.518 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 0.0 OUTLIER -63.7 -34.65 78.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.436 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 6.5 tt0 -69.26 -54.05 16.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.256 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 42.2 mmtt -55.45 -52.35 63.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.569 ' CD2' HD13 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -65.17 -37.1 86.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 9.0 tp10 -56.34 -40.42 74.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.8 tptm . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.476 ' CG2' ' HG3' ' A' ' 53' ' ' ARG . 7.3 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.427 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 35.7 mp0 -49.41 -42.92 43.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -69.39 -34.29 74.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.569 HD13 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -65.99 -53.86 33.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.463 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 19.2 m -54.48 -45.54 70.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.118 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.407 ' N ' HG21 ' A' ' 71' ' ' VAL . 14.9 tttm -60.18 -37.54 80.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.495 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 0.0 OUTLIER -65.04 -33.93 77.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 55.9 t -72.59 -42.36 63.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -66.9 -34.25 68.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.09 -41.92 81.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 46.4 t -67.76 -48.73 74.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.498 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.9 OUTLIER -53.46 -41.39 66.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.498 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.87 -35.64 62.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 23.1 tt0 -64.76 -21.18 66.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.597 ' CD1' ' CD2' ' A' ' 38' ' ' TYR . 0.1 OUTLIER -84.4 -19.16 33.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.74 56.46 0.36 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.488 1.118 . . . . 0.0 111.029 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.49 ' CB ' ' HB2' ' A' ' 38' ' ' TYR . . . -141.63 129.56 21.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.43 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 10.4 pt-20 -135.27 21.82 3.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.413 1.07 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.554 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.5 OUTLIER 169.45 162.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.291 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.47 ' SG ' HG22 ' A' ' 37' ' ' THR . 28.8 t -102.86 107.21 17.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 108.301 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.4 m-30 -78.2 -28.82 48.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.555 ' OG ' ' CD2' ' A' ' 34' ' ' HIS . 42.7 p -65.22 -15.65 62.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 108.283 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.513 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -76.44 -50.46 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.525 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 1.7 m-30 -61.11 -33.82 73.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.49 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -76.0 -41.09 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.93 -34.49 78.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.469 HG12 ' CG1' ' A' ' 77' ' ' VAL . 2.3 pp -87.3 -23.81 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.525 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 43.7 tt0 -96.83 0.69 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -80.32 4.14 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.244 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 118.2 32.56 1.36 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.504 HG23 ' CB ' ' A' ' 48' ' ' ALA . 5.2 m -93.14 -48.97 6.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 0.785 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -122.12 174.99 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.248 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.595 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.36 139.96 52.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.594 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.5 pp20? -139.89 131.83 27.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.32 139.07 57.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.1 mm-40 -102.83 20.04 18.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.677 ' CG2' ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -105.63 -35.59 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.677 ' CE1' ' CG2' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -136.71 116.63 13.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 0.0 109.58 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -70.31 145.0 51.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.327 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.27 -32.25 7.36 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.446 ' HB ' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -85.13 124.47 31.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 0.793 . . . . 0.0 110.417 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.594 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 10.9 m-85 -138.67 170.75 15.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 111.053 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.595 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 33.6 p90 -173.83 116.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.492 ' O ' ' N ' ' A' ' 42' ' ' SER . 21.2 p -90.37 149.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.027 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.413 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.68 96.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.492 ' N ' ' O ' ' A' ' 40' ' ' SER . 48.1 t -71.56 139.09 49.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.979 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -27.98 12.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.446 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 10.4 m-20 -145.18 83.01 1.67 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 0.766 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -72.05 -39.0 65.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.3 p -69.02 -28.54 66.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.042 179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.446 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 4.9 tt0 -58.83 -32.66 69.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.292 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.523 ' HA ' ' CD2' ' A' ' 51' ' ' LEU . . . -67.25 -30.68 70.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.493 ' OE1' ' CG2' ' A' ' 75' ' ' VAL . 3.1 mp0 -74.54 -43.16 57.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.516 ' HG3' ' N ' ' A' ' 51' ' ' LEU . 0.1 OUTLIER -62.68 -42.76 99.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.523 ' CD2' ' HA ' ' A' ' 48' ' ' ALA . 4.6 pp -71.75 -33.31 68.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.55 -34.65 70.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.346 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.533 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 0.0 OUTLIER -66.51 -44.75 81.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.424 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 0.3 OUTLIER -76.99 -32.95 57.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.467 ' HE2' ' CA ' ' A' ' 55' ' ' LYS . 1.2 mmmm -61.46 -54.42 43.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.675 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -71.58 -38.05 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.981 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.591 ' HG2' ' CZ ' ' A' ' 56' ' ' PHE . 19.9 mm-40 -54.91 -38.28 67.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.9 tptt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.29 -179.969 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.46 ' CG2' ' HG3' ' A' ' 53' ' ' ARG . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.485 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 0.7 OUTLIER -70.76 -29.17 65.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.34 179.941 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 33.7 tt0 -73.43 -49.04 29.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.673 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -60.96 -55.0 38.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.533 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 33.2 m -49.97 -50.24 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 27.6 tptt -57.75 -33.82 68.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.532 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 33.8 mttp -75.88 -29.02 58.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.467 ' CG1' HG21 ' A' ' 27' ' ' THR . 82.5 t -72.72 -46.12 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.493 ' CG2' ' OE1' ' A' ' 49' ' ' GLU . 0.5 OUTLIER -66.91 -35.5 74.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -65.77 -44.04 87.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.532 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 79.7 t -65.85 -48.73 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.469 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 1.6 p -58.91 -40.54 84.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.323 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.469 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.8 tp10 -74.56 -28.78 61.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.277 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 23.0 tt0 -76.28 -20.64 57.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 110.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.441 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.6 mt -84.21 -18.08 37.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.441 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.11 47.11 0.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 111.009 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.459 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -124.14 134.09 53.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 0.778 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.49 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 4.0 mp0 -143.55 17.23 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.49 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 2.4 pp20? 162.75 150.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.446 ' CB ' ' HB ' ' A' ' 37' ' ' THR . 24.4 p -107.35 127.92 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 11.5 t80 -88.36 -9.82 51.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.4 t -63.79 -41.13 97.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.022 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.6 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.343 179.982 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 7.9 p -55.41 -54.71 22.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 2.6 m-30 -52.1 -28.43 17.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.527 HG23 ' CZ ' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -71.23 -53.69 20.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.481 ' CB ' ' HB3' ' A' ' 52' ' ' ALA . . . -49.37 -47.92 47.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.2 pt -67.17 -34.92 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 109.313 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 27.3 mt-10 -70.93 -17.47 62.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.475 ' CB ' ' HG3' ' A' ' 55' ' ' LYS . . . -65.17 -27.14 68.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 132.26 34.25 0.37 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 110.967 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.473 HG22 ' CB ' ' A' ' 48' ' ' ALA . 0.4 OUTLIER -97.32 -28.62 13.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 110.401 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.489 HD21 ' CB ' ' A' ' 40' ' ' SER . 14.2 mt -121.34 169.47 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.618 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -147.67 137.35 22.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.63 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -149.57 143.69 25.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.69 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.33 134.37 55.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 108.276 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -91.95 -1.76 57.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.617 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.9 -8.69 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.69 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.1 OUTLIER -125.05 98.93 5.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.602 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.86 120.71 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.04 -26.58 13.52 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.488 1.118 . . . . 0.0 110.983 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.429 ' CG2' ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.58 126.54 34.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 0.752 . . . . 0.0 110.43 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.63 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 33.5 m-85 -141.16 177.48 8.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.988 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 33.8 p90 -172.43 120.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.489 ' CB ' HD21 ' A' ' 28' ' ' LEU . 50.8 m -90.04 145.27 25.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.66 98.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.278 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' SER . 0.8 OUTLIER -70.59 138.28 50.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.993 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.89 -28.37 11.39 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.549 1.156 . . . . 0.0 110.98 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -145.69 83.83 1.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.423 ' CD1' ' SG ' ' A' ' 78' ' ' CYS . 1.7 mm -71.09 -29.82 38.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.342 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.453 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.3 m -72.16 -25.77 61.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 45.9 tt0 -58.79 -27.59 65.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 110.275 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.473 ' CB ' HG22 ' A' ' 27' ' ' THR . . . -62.79 -49.98 72.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.453 ' CG ' ' O ' ' A' ' 46' ' ' SER . 4.5 pt-20 -69.27 -29.97 67.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 34.0 tt0 -61.96 -52.57 63.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 1.9 mt -70.69 -26.77 63.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.56 ' CB ' ' CG2' ' A' ' 74' ' ' VAL . . . -66.08 -56.62 10.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.478 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 18.2 ptt180 -60.7 -40.32 91.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.478 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 8.4 tt0 -62.21 -55.08 32.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.341 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.475 ' HG3' ' CB ' ' A' ' 25' ' ' ALA . 9.6 mmmm -55.65 -53.14 60.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.707 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 0.1 OUTLIER -63.86 -29.76 70.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 41.2 mt-10 -69.12 -29.11 67.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.5 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.441 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 20.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.493 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.2 tt0 -48.7 -31.78 7.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.29 -50.21 19.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.266 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.707 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -57.95 -54.49 46.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.493 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 3.4 m -58.44 -39.98 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.423 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 19.9 tptp -67.09 -31.7 72.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 7.6 mmmm -73.61 -29.59 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.56 ' CG2' ' CB ' ' A' ' 52' ' ' ALA . 87.6 t -70.83 -56.75 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 3.3 m -59.29 -34.98 55.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -61.53 -49.52 76.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -68.15 -34.3 65.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.482 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.0 OUTLIER -57.1 -47.92 79.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 108.268 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.482 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.18 -35.23 63.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -66.98 -18.98 65.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.162 . . . . 0.0 110.285 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.466 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.5 tp -82.69 -19.86 37.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.96 39.67 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.471 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -127.52 135.23 50.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.8 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.426 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.5 OUTLIER -147.28 21.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.47 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.7 tt0 172.92 151.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.513 ' SG ' ' OG ' ' A' ' 88' ' ' SER . 43.8 t -105.93 80.4 1.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 108.318 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 24.2 t80 -57.95 -29.48 65.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.513 ' OG ' ' SG ' ' A' ' 86' ' ' CYS . 24.7 p -59.67 -13.22 8.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.044 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.47 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.2 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.457 ' CG2' ' HB3' ' A' ' 73' ' ' LYS . 4.5 p -54.62 -56.62 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.519 ' HA ' ' CG2' ' A' ' 23' ' ' ILE . 0.8 OUTLIER -49.33 -31.41 9.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.422 ' HA ' ' CG ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -75.74 -32.8 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 19' ' ' VAL . . . -70.78 -45.94 63.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.519 ' CG2' ' HA ' ' A' ' 20' ' ' TYR . 0.0 OUTLIER -68.67 -32.97 57.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 0.7 OUTLIER -86.13 -14.51 43.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.279 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.41 ' HB1' ' O ' ' A' ' 21' ' ' ILE . . . -55.11 -27.28 44.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.405 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 143.1 39.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.56 1.162 . . . . 0.0 110.971 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.525 ' CG2' ' CB ' ' A' ' 48' ' ' ALA . 2.2 m -95.31 -48.23 5.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 0.78 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.513 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -121.89 175.56 6.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.683 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.32 151.8 51.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.63 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.3 OUTLIER -150.92 142.93 23.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.697 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.19 125.18 21.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 108.272 -179.952 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -85.02 -1.09 56.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.634 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.5 -8.88 10.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.697 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -127.71 98.29 5.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 109.631 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -71.85 123.48 22.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.27 -22.69 22.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.533 1.145 . . . . 0.0 111.046 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.429 ' O ' ' HB2' ' A' ' 30' ' ' GLU . 0.0 OUTLIER -92.29 129.62 38.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 110.378 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.63 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 46.2 m-85 -139.54 175.12 9.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 111.038 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.683 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 27.5 p90 -173.13 113.68 0.24 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.522 ' O ' ' N ' ' A' ' 42' ' ' SER . 78.4 p -93.14 152.82 19.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.41 93.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.522 ' N ' ' O ' ' A' ' 40' ' ' SER . 98.3 p -72.22 138.47 47.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.036 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.82 -30.56 8.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.543 1.152 . . . . 0.0 111.039 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -147.65 81.75 1.51 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.1 pt -73.58 -30.46 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 24.4 p -60.11 -35.36 75.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 110.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 25.9 tt0 -59.23 -32.22 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.525 ' CB ' ' CG2' ' A' ' 27' ' ' THR . . . -68.38 -46.54 69.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.487 ' OE1' ' N ' ' A' ' 75' ' ' VAL . 4.5 mm-40 -57.74 -55.18 38.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.338 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 86.5 mt-10 -64.75 -36.85 85.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.285 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.596 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.7 OUTLIER -60.68 -43.28 97.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.27 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.416 ' N ' HD23 ' A' ' 51' ' ' LEU . . . -69.81 -41.6 74.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.534 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -51.45 -47.96 62.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.534 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 10.7 pt-20 -77.71 -33.38 53.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.245 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -55.98 -51.97 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.682 ' CD1' ' N ' ' A' ' 57' ' ' GLU . 0.2 OUTLIER -70.95 -43.1 68.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.682 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -69.79 -13.01 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.475 ' CG ' ' O ' ' A' ' 54' ' ' GLU . 36.5 mtpt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.6 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.485 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -66.18 -31.28 72.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.476 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 10.2 tp10 -73.21 -38.21 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.604 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -68.34 -53.68 22.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.485 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 27.1 m -53.29 -53.78 21.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.423 ' O ' HG13 ' A' ' 75' ' ' VAL . 9.9 ptpt -57.84 -31.54 66.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.476 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 22.1 mmtp -75.24 -31.03 60.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 47.7 t -74.19 -40.0 50.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . 0.487 ' N ' ' OE1' ' A' ' 49' ' ' GLU . 0.7 OUTLIER -71.72 -33.65 49.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.21 -49.73 68.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.466 HG11 ' CG2' ' A' ' 23' ' ' ILE . 12.9 p -66.98 -48.46 79.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.44 ' SG ' ' CB ' ' A' ' 40' ' ' SER . 8.2 t -52.67 -50.28 63.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -69.79 -30.51 68.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 56.5 tt0 -69.67 -21.02 63.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.472 HD12 ' CG ' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -84.2 -19.76 33.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.62 39.59 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 81' ' ' LEU . . . -111.93 136.65 50.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.771 . . . . 0.0 109.248 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.423 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 48.8 mt-10 -140.79 19.31 2.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.59 ' OE1' ' CE1' ' A' ' 87' ' ' PHE . 7.0 pt-20 167.94 158.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.439 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 4.6 t -103.54 85.7 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 108.291 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . 0.59 ' CE1' ' OE1' ' A' ' 85' ' ' GLU . 70.4 m-85 -55.63 -27.26 48.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 49.6 m -59.21 -15.46 15.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 108.319 179.969 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.489 ' CG2' HG21 ' A' ' 77' ' ' VAL . 7.1 p -57.37 -55.67 19.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . 0.514 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 1.8 m-30 -51.34 -26.56 7.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.493 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.8 OUTLIER -75.91 -49.82 24.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.87 -44.93 86.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.477 ' CG2' ' HA ' ' A' ' 74' ' ' VAL . 2.2 pp -72.13 -29.64 33.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 41.0 tt0 -89.1 -1.73 58.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -67.95 -8.3 35.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.22 -1.21 5.34 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.465 HG22 ' CB ' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -56.51 -43.04 79.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.371 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.458 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -130.66 174.79 9.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.654 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.76 142.95 51.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.616 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -145.45 147.99 32.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 75.2 m -80.28 138.63 36.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 108.337 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -106.32 18.68 21.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.592 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -107.39 -34.49 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.592 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -137.99 97.29 3.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.637 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -55.09 143.09 28.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.256 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 112.37 -32.87 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.519 ' CG2' ' SG ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -87.35 115.98 25.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 0.748 . . . . 0.0 110.411 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.616 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 14.5 m-85 -139.01 172.98 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' PHE . . . . . 0.654 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 28.5 p90 -177.01 112.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.52 ' O ' ' N ' ' A' ' 42' ' ' SER . 60.7 p -83.56 153.5 24.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 40' ' ' SER . 6.6 p30 -39.85 94.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.52 ' N ' ' O ' ' A' ' 40' ' ' SER . 79.2 p -72.1 137.05 46.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.046 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.9 -27.92 11.3 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 110.971 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -145.33 83.9 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.67 -29.98 36.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.486 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 18.5 m -70.2 -25.17 63.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 17.7 tt0 -67.15 -26.35 66.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.271 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.465 ' CB ' HG22 ' A' ' 27' ' ' THR . . . -68.22 -50.54 53.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 46' ' ' SER . 17.9 pt-20 -62.05 -43.01 99.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.336 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 31.5 tt0 -72.33 -34.68 68.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.57 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 1.6 tt -66.61 -45.1 80.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.509 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -64.49 -41.16 96.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.452 ' HG3' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -68.05 -27.03 66.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 110.269 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' GLU . . . . . 0.452 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 12.3 tt0 -70.33 -54.71 11.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.439 ' HD2' ' CE ' ' A' ' 58' ' ' LYS . 4.5 tptm -70.1 -34.68 73.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' PHE . . . . . 0.594 ' CD2' HD12 ' A' ' 70' ' ' LEU . 1.8 t80 -69.14 -34.37 74.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.971 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -73.71 -39.54 64.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.439 ' CE ' ' HD2' ' A' ' 55' ' ' LYS . 1.6 pttp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.506 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 14.6 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.51 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 61.8 mt-10 -60.23 -32.38 71.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -74.2 -45.11 50.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.594 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -61.31 -55.9 26.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.51 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 3.6 m -52.17 -46.06 43.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -58.98 -35.91 73.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.513 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 29.5 mmtt -73.28 -29.03 62.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.477 ' HA ' ' CG2' ' A' ' 23' ' ' ILE . 92.1 t -64.91 -51.37 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 6.2 p -63.67 -39.06 83.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -60.87 -40.24 92.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.513 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 90.5 t -67.34 -49.27 73.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.5 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -55.3 -42.64 73.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 108.311 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . 0.5 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 26.4 tt0 -75.74 -29.17 58.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.422 ' N ' ' O ' ' A' ' 76' ' ' ALA . 43.4 tt0 -75.63 -19.98 58.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 83' ' ' ALA . 12.4 mt -83.39 -15.85 48.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 35.56 34.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.521 1.138 . . . . 0.0 110.979 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . 0.478 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -115.95 130.94 57.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 0.787 . . . . 0.0 109.314 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.471 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.1 pm0 -147.76 30.53 0.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 0.0 110.31 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.511 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 1.0 OUTLIER 163.3 154.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.519 ' SG ' ' CG2' ' A' ' 37' ' ' THR . 22.4 t -106.21 128.91 54.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 108.297 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' PHE . . . . . 0.449 ' CG ' ' N ' ' A' ' 88' ' ' SER . 3.2 p90 -88.78 -35.81 16.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 87' ' ' PHE . 50.9 m -64.12 -37.38 87.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.027 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.3 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 108.318 179.973 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.03 -0.359 . . . . 0.0 110.03 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -100.34 -21.33 15.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.564 1.165 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -53.58 -35.22 60.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.477 ' CG1' ' HB3' ' A' ' 73' ' ' LYS . 33.8 m -66.71 -55.46 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.504 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.2 m-30 -51.63 -33.8 34.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -46.66 39.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.26 -34.79 68.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.477 ' HA ' ' CB ' ' A' ' 27' ' ' THR . 1.4 pt -85.94 -33.82 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.504 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.2 mm-40 -75.43 -8.57 57.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -72.22 -16.19 61.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.338 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 133.64 46.31 0.11 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.503 ' OG1' ' CD1' ' A' ' 51' ' ' LEU . 15.7 m -94.83 -50.16 5.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 0.0 110.432 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.48 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -129.04 172.08 11.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.652 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.32 147.47 50.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.541 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 2.6 pp20? -144.37 140.99 29.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.406 ' HB3' ' ND1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.42 120.9 8.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.294 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -79.4 -1.94 39.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.646 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.646 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.17 98.16 4.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.611 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.6 tp10 -71.64 123.37 22.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.54 -26.71 12.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -89.28 118.28 28.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 0.76 . . . . 0.0 110.379 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.541 ' CZ ' ' HG2' ' A' ' 30' ' ' GLU . 4.1 m-85 -128.0 175.67 8.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 111.012 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.652 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 36.0 p90 -173.43 110.97 0.19 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 111.046 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.48 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 34.8 p -84.21 147.45 27.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -40.47 97.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 55.8 p -70.75 137.91 50.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.976 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.48 -27.7 11.09 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -145.19 81.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -33.63 42.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.9 t -67.87 -28.67 67.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -59.04 -32.09 69.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.474 ' CB ' ' CG2' ' A' ' 27' ' ' THR . . . -62.66 -41.27 98.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.451 ' CG ' ' HB ' ' A' ' 71' ' ' VAL . 0.2 OUTLIER -68.06 -53.17 27.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.446 ' N ' ' CD ' ' A' ' 49' ' ' GLU . 88.1 mt-10 -52.82 -50.36 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.263 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.525 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -59.68 -40.84 89.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.45 ' N ' HD11 ' A' ' 51' ' ' LEU . . . -62.83 -38.53 91.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -71.75 -27.88 63.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 58' ' ' LYS . 37.6 tt0 -72.79 -48.31 39.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.127 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.58 -50.46 44.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.59 ' CE2' HD11 ' A' ' 70' ' ' LEU . 1.2 t80 -55.24 -51.47 66.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.443 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 18.1 pt-20 -67.01 -29.08 68.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 54' ' ' GLU . 0.2 OUTLIER -89.32 17.45 6.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -177.34 91.29 0.08 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.48 1.112 . . . . 0.0 111.02 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 29.3 mt-10 -55.57 132.18 48.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 0.765 . . . . 0.0 110.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.465 HG13 ' CE1' ' A' ' 56' ' ' PHE . 14.4 p -96.33 156.02 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.123 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 64' ' ' PHE . 9.4 t -52.1 -54.62 28.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.056 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 11.2 m120 -41.85 -29.82 0.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.412 ' O ' ' CG ' ' A' ' 64' ' ' PHE . 6.1 t80 54.5 34.32 20.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 26.3 m-20 -70.49 177.87 3.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.277 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -87.77 150.33 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.432 ' HA ' ' CE2' ' A' ' 56' ' ' PHE . 15.1 t -63.34 -59.9 3.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.533 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -48.74 -32.06 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 53.5 mm-40 -74.46 -49.69 21.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.59 HD11 ' CE2' ' A' ' 56' ' ' PHE . 5.7 tt -57.61 -55.98 27.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.533 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 2.9 m -50.49 -51.1 19.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.99 -40.39 76.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.499 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 0.2 OUTLIER -75.48 -22.52 57.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.514 ' N ' ' O ' ' A' ' 70' ' ' LEU . 94.9 t -73.45 -40.69 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.424 ' O ' ' SG ' ' A' ' 78' ' ' CYS . 9.5 p -74.78 -33.31 30.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.433 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -68.21 -54.36 18.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 17.2 m -57.18 -50.54 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.493 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.8 OUTLIER -53.38 -41.23 65.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.493 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.5 tp10 -74.78 -28.01 60.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 76' ' ' ALA . 73.9 tt0 -72.68 -20.67 61.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.458 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.3 mt -83.2 -19.09 37.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.458 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.07 46.06 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.467 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -118.24 133.7 55.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 0.758 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.473 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.7 OUTLIER -141.54 14.48 2.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.251 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.473 ' HB2' ' O ' ' A' ' 84' ' ' GLU . 40.0 tt0 174.53 157.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.433 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 5.7 t -103.56 85.57 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 108.34 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 52.3 m-85 -56.6 -23.21 39.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.431 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 23.2 t -63.92 -15.37 58.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.056 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.72 -18.96 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 16.6 m-20 -112.26 -10.82 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.431 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 38.5 t80 -88.85 111.69 22.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.984 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 80.9 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -108.62 -4.02 17.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.419 ' O ' ' CB ' ' A' ' 22' ' ' ALA . . . -66.52 -30.36 70.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.489 ' O ' ' CG2' ' A' ' 23' ' ' ILE . 10.5 p -72.88 -46.28 53.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.0 m-30 -67.35 -36.05 80.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.449 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -75.65 -41.58 41.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.419 ' CB ' ' O ' ' A' ' 18' ' ' ALA . . . -67.22 -37.56 83.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.489 ' CG2' ' O ' ' A' ' 19' ' ' VAL . 1.9 pp -81.59 -21.35 10.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.533 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 26.3 tt0 -96.62 -7.94 32.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 55' ' ' LYS . . . -65.42 -27.29 68.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.93 42.55 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.466 HG22 ' CD2' ' A' ' 28' ' ' LEU . 1.9 m -95.75 -49.71 5.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.77 . . . . 0.0 110.402 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.474 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.2 OUTLIER -126.81 175.99 7.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.663 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.42 158.29 38.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 5.5 pm0 -153.76 143.14 21.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.406 ' HB2' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -56.71 120.74 8.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -80.44 -0.75 38.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.646 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.6 -9.41 10.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.646 ' CE1' HG21 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.36 102.16 6.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.588 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -73.7 131.35 41.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.319 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 106.3 -32.54 7.23 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.406 ' OG1' ' HB2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -82.17 133.78 35.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 0.72 . . . . 0.0 110.345 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.599 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 24.4 m-85 -141.75 174.44 10.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 111.047 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.663 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 35.1 p90 -173.55 113.85 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.474 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 78.5 p -89.87 149.59 22.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -40.32 97.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.1 p -71.87 138.41 48.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.22 -26.31 17.31 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 35.6 m-20 -143.07 85.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 mm -70.27 -26.18 28.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.26 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -71.25 -28.66 64.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -58.98 -27.51 65.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.454 ' CA ' HG21 ' A' ' 27' ' ' THR . . . -67.36 -49.59 63.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' A' ' 50' ' ' GLU . 1.7 pt-20 -59.13 -41.66 88.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.421 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.7 OUTLIER -69.95 -36.93 75.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 13.0 mt -57.94 -52.6 64.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.498 ' CB ' ' CG2' ' A' ' 74' ' ' VAL . . . -65.37 -35.91 82.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 16.1 ttm180 -53.92 -46.51 71.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 58' ' ' LYS . 1.7 tp10 -77.9 -45.29 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -49.0 -53.68 18.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.668 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.66 -41.57 65.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.565 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 25.6 tt0 -63.39 -12.02 27.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 54' ' ' GLU . 12.3 tttp -79.92 -16.1 55.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -148.42 -121.91 1.21 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.47 1.106 . . . . 0.0 110.975 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -125.39 172.16 9.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 0.736 . . . . 0.0 110.335 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.561 HG22 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -160.75 179.69 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 59.0 m -100.3 -31.84 11.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.035 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -94.84 20.27 9.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -57.23 -16.26 7.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -40.37 -54.11 2.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.416 ' HB2' ' CB ' ' A' ' 69' ' ' GLU . 14.1 m-20 -136.23 113.22 10.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.43 ' CG2' ' HG3' ' A' ' 53' ' ' ARG . 2.0 p -53.8 -37.4 32.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.472 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 19.3 mm-40 -67.38 -28.92 68.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.416 ' CB ' ' HB2' ' A' ' 66' ' ' ASP . 3.1 tp10 -72.69 -44.41 61.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.574 HD23 ' CD2' ' A' ' 56' ' ' PHE . 5.5 tt -62.55 -54.49 39.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.472 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 27.9 m -53.42 -45.77 57.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -58.25 -38.46 76.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -71.07 -28.68 64.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.498 ' CG2' ' CB ' ' A' ' 52' ' ' ALA . 85.4 t -68.72 -53.02 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 12.8 p -62.78 -34.25 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.05 -55.01 40.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -62.33 -36.03 72.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 9.9 m -55.86 -50.51 70.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 108.331 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -72.9 -29.31 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.145 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -70.6 -21.57 62.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 82' ' ' GLY . 9.7 mt -85.82 -18.84 31.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.84 48.51 0.37 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.123 . . . . 0.0 110.996 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.455 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -121.42 134.68 55.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 0.739 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.403 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 2.4 pt-20 -144.46 18.09 1.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.435 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 0.4 OUTLIER 172.2 155.5 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -101.49 88.08 3.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 108.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 37.8 t80 -55.4 -27.99 51.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.031 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.51 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 50.9 m -58.21 -15.96 11.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.044 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -56.45 -37.58 70.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.284 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -98.96 24.49 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.51 ' CB ' ' O ' ' A' ' 88' ' ' SER . 87.9 t80 -73.25 146.62 45.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.3 p30 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.995 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 15.2 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.013 -0.366 . . . . 0.0 110.013 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -131.12 161.47 32.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.81 -29.79 70.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.49 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -76.51 -48.36 27.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.27 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.506 ' HA ' ' CG1' ' A' ' 23' ' ' ILE . 1.7 m-85 -64.29 -31.48 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -77.22 -41.65 30.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -65.61 -44.17 87.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.506 ' CG1' ' HA ' ' A' ' 20' ' ' TYR . 2.6 pp -67.71 -34.8 69.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.454 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 4.2 pt-20 -90.34 -3.07 57.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 110.25 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.487 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -65.92 -10.36 38.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 149.0 -14.18 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.382 1.051 . . . . 0.0 110.995 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.451 ' OG1' ' O ' ' A' ' 48' ' ' ALA . 0.7 OUTLIER -56.51 -49.88 73.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 0.753 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.485 ' CD1' HD13 ' A' ' 23' ' ' ILE . 2.9 pp -132.9 174.66 10.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.674 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -137.93 159.83 40.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.623 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.8 OUTLIER -150.41 141.36 22.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -56.83 121.11 9.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 108.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.6 tp10 -81.01 -1.42 43.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.642 HG23 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.36 -8.88 10.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.642 ' CE1' HG23 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -128.67 97.87 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -71.82 123.67 23.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.01 -26.39 12.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.52 1.138 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -89.17 129.51 35.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 110.39 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.623 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 33.1 m-85 -140.62 173.39 11.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 111.032 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.674 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 16.2 p90 -168.34 121.4 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.1 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.478 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 46.3 t -97.63 144.66 27.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -39.98 97.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 5.1 p -71.53 138.92 49.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.966 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.19 -25.18 19.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.026 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -143.35 84.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.7 mm -70.24 -33.39 54.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 45.6 m -69.82 -25.83 63.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.051 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.442 ' HG3' ' CD1' ' A' ' 51' ' ' LEU . 10.9 tp10 -58.36 -26.93 63.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.451 ' O ' ' OG1' ' A' ' 27' ' ' THR . . . -65.5 -49.14 70.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -64.78 -32.45 74.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.69 -57.65 5.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.514 ' O ' ' CG ' ' A' ' 55' ' ' LYS . 20.3 mt -55.21 -36.18 65.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.98 -38.87 69.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 35.1 ttp180 -56.7 -48.3 77.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.462 ' O ' ' N ' ' A' ' 58' ' ' LYS . 25.1 tp10 -77.59 -45.22 25.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.514 ' CG ' ' O ' ' A' ' 51' ' ' LEU . 42.1 mmtt -49.93 -53.88 23.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.701 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.21 -36.13 69.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.4 tp10 -71.46 -12.86 61.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.501 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.5 OUTLIER -100.79 -15.68 17.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -116.97 -121.89 3.27 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 58.4 tt0 -124.71 167.38 14.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 0.742 . . . . 0.0 110.262 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.561 HG13 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -155.84 152.29 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.277 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 27.8 t -107.72 -15.12 14.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 9.9 m-80 -126.26 19.87 7.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.443 ' C ' ' N ' ' A' ' 66' ' ' ASP . 5.4 p90 -46.98 -23.57 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 111.005 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -40.42 -29.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.443 ' N ' ' C ' ' A' ' 64' ' ' PHE . 28.6 m-20 -136.06 103.0 5.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 68' ' ' GLU . 0.8 OUTLIER -68.88 -47.81 73.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.476 ' N ' ' CG2' ' A' ' 67' ' ' VAL . 2.1 tt0 -58.87 -35.54 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.415 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 30.0 tt0 -71.24 -41.86 69.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -60.31 -53.35 58.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.46 ' CG1' ' HG3' ' A' ' 53' ' ' ARG . 30.6 m -54.95 -46.08 76.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.412 ' N ' HG23 ' A' ' 71' ' ' VAL . 0.0 OUTLIER -60.08 -36.89 78.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.409 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 0.9 OUTLIER -67.32 -30.66 70.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.966 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.469 ' CG1' HG21 ' A' ' 23' ' ' ILE . 24.9 t -70.02 -57.56 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 109.351 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -58.22 -34.6 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -62.74 -53.81 48.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -57.85 -46.06 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 82.2 m -52.54 -50.33 63.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -66.14 -29.09 69.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -73.5 -21.02 60.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.459 ' O ' ' C ' ' A' ' 82' ' ' GLY . 0.2 OUTLIER -84.66 -18.01 36.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.459 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.1 58.11 0.5 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.424 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -130.28 135.53 48.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.445 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 3.9 mt-10 -140.87 20.64 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 110.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.482 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.0 OUTLIER 163.97 160.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.3 t -103.53 86.63 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 108.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 29.9 t80 -56.06 -27.74 54.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.442 ' O ' ' N ' ' A' ' 91' ' ' PHE . 66.0 m -58.6 -16.25 15.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.015 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -54.5 -18.06 3.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.306 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 88' ' ' SER . 14.0 t0 -90.04 20.5 4.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 88' ' ' SER . 7.0 p90 -62.77 149.96 42.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 t70 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 -179.995 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.5 m . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.997 -0.371 . . . . 0.0 109.997 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -101.29 -12.48 18.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.346 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -55.53 -51.51 66.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.526 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 2.2 m -56.33 -52.18 54.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.541 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 2.4 m-30 -50.82 -40.76 56.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.418 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.4 OUTLIER -60.59 -47.11 94.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.73 -55.87 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.483 ' CG2' ' HA ' ' A' ' 20' ' ' TYR . 0.0 OUTLIER -66.27 -12.22 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.541 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.3 tp10 -94.63 -24.33 17.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -52.53 -26.43 13.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.91 52.44 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.477 1.111 . . . . 0.0 111.001 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.497 HG22 ' CB ' ' A' ' 48' ' ' ALA . 1.8 m -94.31 -48.1 6.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.749 . . . . 0.0 110.396 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.482 HD21 ' CG2' ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.85 175.12 6.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.617 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.15 152.55 47.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.601 ' HB3' ' CD1' ' A' ' 38' ' ' TYR . 1.3 pm0 -146.78 139.72 25.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.42 ' SG ' HG11 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -57.37 115.28 2.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.108 . . . . 0.0 108.287 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 28.4 tt0 -79.2 2.9 19.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.644 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.85 -10.26 10.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.644 ' CE1' HG21 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.36 106.33 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.614 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -73.76 120.26 19.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.62 -8.49 30.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.498 ' OG1' ' O ' ' A' ' 34' ' ' HIS . 71.8 p -96.49 132.35 42.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 0.772 . . . . 0.0 110.397 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.601 ' CD1' ' HB3' ' A' ' 30' ' ' GLU . 32.4 m-85 -142.51 165.15 28.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.617 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 37.6 p90 -173.2 113.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 111.043 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.477 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 41.2 p -89.17 149.08 23.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.2 OUTLIER -40.21 97.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' SER . 24.6 p -71.11 138.62 49.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.49 -26.82 13.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -143.94 83.23 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 0.781 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -71.88 -38.06 63.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 36.7 p -68.69 -28.36 66.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -58.97 -27.66 65.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.542 ' O ' ' CB ' ' A' ' 52' ' ' ALA . . . -70.45 -31.02 68.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.479 ' CG ' ' HB ' ' A' ' 71' ' ' VAL . 1.0 OUTLIER -76.26 -43.74 40.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.519 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.3 pt-20 -62.75 -47.45 83.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.523 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -72.25 -27.54 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.27 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.542 ' CB ' ' O ' ' A' ' 48' ' ' ALA . . . -68.8 -44.29 73.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.515 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 2.1 ptp180 -67.64 -40.14 84.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.445 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 33.6 tp10 -65.61 -53.14 45.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -53.75 -52.32 60.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.568 ' CD2' HD11 ' A' ' 70' ' ' LEU . 1.5 t80 -68.03 -30.11 69.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 111.015 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.564 ' HG3' ' CZ ' ' A' ' 64' ' ' PHE . 6.3 tm-20 -73.3 -20.18 60.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.254 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.2 tptt -81.7 3.39 25.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -134.36 -67.15 0.07 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.512 1.133 . . . . 0.0 110.994 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 62' ' ' SER . 3.3 mm-40 -123.7 -174.12 2.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 0.746 . . . . 0.0 110.256 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.543 ' O ' ' CG2' ' A' ' 61' ' ' VAL . 0.6 OUTLIER 45.24 25.73 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.426 ' N ' ' C ' ' A' ' 60' ' ' GLU . 89.2 p -68.32 -8.57 41.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.019 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -78.72 -8.9 59.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.564 ' CZ ' ' HG3' ' A' ' 57' ' ' GLU . 93.3 m-85 55.76 49.7 15.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 19.5 m-20 -105.84 -38.48 6.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -112.99 22.94 13.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.469 ' CG2' ' HD3' ' A' ' 53' ' ' ARG . 7.3 p -56.81 -46.08 83.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 31.9 mm-40 -63.63 -34.84 78.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.513 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 6.7 tp10 -74.75 -29.85 61.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.279 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.568 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.5 OUTLIER -74.04 -51.09 16.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.479 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 29.8 m -60.38 -43.24 93.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.9 tppt? -66.44 -52.32 47.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.513 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 0.0 OUTLIER -55.57 -35.33 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.497 ' CG2' ' O ' ' A' ' 70' ' ' LEU . 54.9 t -68.63 -57.8 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.2 t -52.62 -34.41 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.66 -40.59 88.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.494 HG22 ' CG2' ' A' ' 19' ' ' VAL . 39.8 t -68.14 -48.1 75.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 26.1 m -56.24 -51.22 68.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -66.88 -33.99 76.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.42 ' N ' ' HG3' ' A' ' 79' ' ' GLU . 14.0 tt0 -68.91 -22.34 64.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.448 ' O ' ' C ' ' A' ' 82' ' ' GLY . 11.3 mt -86.17 -19.31 30.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.448 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.22 52.76 0.41 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.535 1.147 . . . . 0.0 110.961 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.477 ' CB ' ' HB2' ' A' ' 38' ' ' TYR . . . -127.87 134.27 49.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 11.0 mp0 -142.18 17.97 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.441 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.4 tt0 173.17 158.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.436 ' CB ' ' HB ' ' A' ' 37' ' ' THR . 1.4 t -106.0 89.68 3.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -55.35 -29.74 58.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.5 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 41.8 m -56.18 -16.96 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.406 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -55.72 -40.65 72.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -98.72 24.15 7.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 88' ' ' SER . 1.0 OUTLIER -65.51 109.32 2.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 111.048 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . 0.402 ' O ' ' CE1' ' A' ' 91' ' ' PHE . 11.1 m-20 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.5 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 43.22 31.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.283 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.465 ' CB ' HG22 ' A' ' 61' ' ' VAL . . . -64.12 -42.04 97.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.422 ' O ' ' CG2' ' A' ' 23' ' ' ILE . 13.7 p -69.09 -55.21 16.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.458 ' O ' ' N ' ' A' ' 24' ' ' GLU . 2.8 m-85 -49.85 -46.17 51.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.507 ' O ' ' N ' ' A' ' 25' ' ' ALA . 7.0 tt -69.7 -33.2 55.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.06 -32.81 71.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.461 ' CG1' HD12 ' A' ' 28' ' ' LEU . 0.1 OUTLIER -100.53 -21.46 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' A' ' 20' ' ' TYR . 6.6 mt-10 -97.16 7.51 46.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -77.49 -5.66 50.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.57 -16.13 1.44 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.405 ' OG1' ' HA ' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -64.06 -32.63 74.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 0.747 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.544 ' HG ' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -121.73 142.46 50.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.677 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.78 139.45 52.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.545 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 1.2 pp20? -140.37 144.16 36.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.404 ' O ' ' OE1' ' A' ' 30' ' ' GLU . 0.1 OUTLIER -58.61 123.08 15.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -80.26 -2.73 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.654 HG23 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.84 -8.31 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.654 ' CE1' HG23 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.73 98.2 4.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.611 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.419 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 pt-20 -71.88 122.79 21.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.86 -25.33 17.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -89.76 115.77 27.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 0.76 . . . . 0.0 110.408 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.545 ' CZ ' ' HG2' ' A' ' 30' ' ' GLU . 4.3 m-85 -126.53 175.44 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.677 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 18.5 p90 -172.17 118.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.544 ' CB ' ' HG ' ' A' ' 28' ' ' LEU . 18.1 p -93.12 152.45 19.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -49.12 95.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.428 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.5 t -70.35 139.64 52.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.5 -26.92 12.12 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 29.0 t0 -144.63 83.69 1.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 0.797 . . . . 0.0 109.336 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -71.7 -31.62 42.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.083 . . . . 0.0 109.303 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.473 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 71.5 m -61.32 -24.51 66.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.443 ' CG ' ' CD1' ' A' ' 51' ' ' LEU . 1.8 tt0 -58.19 -24.6 59.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.405 ' HA ' ' OG1' ' A' ' 27' ' ' THR . . . -63.21 -50.33 70.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.473 ' CG ' ' O ' ' A' ' 46' ' ' SER . 8.9 pt-20 -70.03 -37.59 75.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.421 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 4.0 mm-40 -59.93 -59.17 5.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.138 . . . . 0.0 110.288 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.443 ' CD1' ' CG ' ' A' ' 47' ' ' GLU . 12.9 mt -58.65 -37.91 76.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.501 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -65.96 -34.3 77.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.491 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 27.0 mtp85 -65.43 -43.9 89.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.334 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 61.2 tt0 -72.07 -55.41 7.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.419 ' HD2' ' N ' ' A' ' 55' ' ' LYS . 0.3 OUTLIER -52.43 -52.52 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.666 ' CE2' ' CG1' ' A' ' 61' ' ' VAL . 24.4 t80 -65.99 -31.34 72.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.491 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 1.9 tm-20 -67.13 -29.16 68.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.8 mtpm? -98.3 3.49 48.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -145.19 84.08 0.19 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.15 157.24 8.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 0.765 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.666 ' CG1' ' CE2' ' A' ' 56' ' ' PHE . 7.4 p -158.7 169.36 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.404 ' N ' ' CG2' ' A' ' 61' ' ' VAL . 37.0 t -66.11 -9.46 31.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 110.021 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . 0.446 ' HB3' ' CD2' ' A' ' 70' ' ' LEU . 23.3 m120 -87.37 -12.13 47.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.273 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.459 ' CD1' ' O ' ' A' ' 61' ' ' VAL . 0.4 OUTLIER -53.92 -18.37 3.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 64' ' ' PHE . 19.1 t0 -40.29 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.434 ' N ' ' C ' ' A' ' 64' ' ' PHE . 64.0 m-20 -153.01 101.52 2.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 21.4 t -63.02 -59.43 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.26 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.422 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 10.9 pt-20 -48.72 -41.31 31.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.43 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 29.1 tt0 -68.66 -40.55 80.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.648 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -61.03 -53.83 52.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.464 ' CG1' ' HG3' ' A' ' 53' ' ' ARG . 26.0 m -56.16 -40.73 66.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -58.09 -42.07 84.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.2 mptt -68.87 -28.77 67.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.338 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.42 HG11 ' CB ' ' A' ' 52' ' ' ALA . 61.2 t -67.43 -57.33 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -60.0 -34.16 55.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.235 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -60.73 -48.33 82.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -43.71 97.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 7.5 t -52.07 -50.03 62.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 108.286 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 -72.73 -28.68 62.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -68.52 -20.57 64.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 5.1 mt -83.39 -17.46 42.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.21 39.35 0.08 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.439 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -113.33 132.99 55.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 2.1 mp0 -138.88 25.07 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.546 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.8 mt-10 158.97 162.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.2 t -105.98 85.7 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 108.355 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -54.98 -28.09 49.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.132 . . . . 0.0 110.986 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.432 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 69.6 m -58.65 -15.13 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.13 -40.23 73.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 108.342 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -87.57 -10.69 50.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.432 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 29.2 t80 -85.36 126.19 33.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.118 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 60.7 mt-10 -108.58 160.06 16.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.72 -30.85 71.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.509 ' O ' ' CG2' ' A' ' 23' ' ' ILE . 13.1 p -77.31 -46.47 28.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.515 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.5 m-30 -65.23 -32.82 74.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.507 ' O ' ' N ' ' A' ' 25' ' ' ALA . 3.5 tp -77.64 -43.85 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.14 -34.82 78.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.509 ' CG2' ' O ' ' A' ' 19' ' ' VAL . 1.8 pp -82.83 -26.58 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 29.8 tt0 -99.69 4.76 45.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -78.03 1.46 20.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.42 -9.6 3.49 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.478 ' CA ' HD11 ' A' ' 51' ' ' LEU . 0.5 OUTLIER -57.33 -48.76 78.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 110.396 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.483 ' CB ' ' HA ' ' A' ' 40' ' ' SER . 0.8 OUTLIER -135.79 172.1 13.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.335 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.652 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -129.34 154.34 46.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.589 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -145.11 147.95 33.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -81.13 138.62 35.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 108.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -101.84 19.26 18.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.544 ' CG1' ' CE1' ' A' ' 34' ' ' HIS . 1.5 p -105.92 -34.56 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.565 ' CE1' ' HB3' ' A' ' 88' ' ' SER . 0.2 OUTLIER -136.35 100.64 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.6 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.6 mm-40 -59.81 138.73 57.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.96 -31.28 7.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.458 1.099 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.411 ' HB ' ' CB ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -86.88 115.52 24.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.38 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.589 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 6.1 m-85 -131.91 175.5 9.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.652 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 30.6 p90 -172.73 112.63 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.483 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 91.7 p -87.54 152.11 22.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -40.64 96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.475 ' N ' ' O ' ' A' ' 40' ' ' SER . 32.5 t -71.97 138.61 48.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.98 -28.09 11.77 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -145.24 84.28 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -70.66 -34.84 58.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.2 p -67.86 -25.64 65.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.9 tp10 -60.28 -25.36 65.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -65.18 -50.37 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.48 ' CG ' ' O ' ' A' ' 46' ' ' SER . 6.7 pt-20 -67.85 -37.01 81.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 65.2 tt0 -63.3 -59.78 4.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.346 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.501 ' CD1' ' C ' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -61.29 -27.39 68.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.473 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -69.44 -36.76 76.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 0.7 OUTLIER -68.78 -40.12 79.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.577 1.173 . . . . 0.0 110.354 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -72.36 -56.51 5.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.47 ' HG3' ' CD2' ' A' ' 51' ' ' LEU . 23.9 mmtm -53.02 -51.53 61.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.351 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.722 ' CE2' ' CD1' ' A' ' 70' ' ' LEU . 41.3 t80 -63.54 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 37.6 tp10 -74.95 -9.09 58.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 32.3 tptt -77.54 0.67 22.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 128.57 66.6 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . 0.571 ' HG2' ' CD2' ' A' ' 56' ' ' PHE . 12.6 tp10 -126.23 166.99 16.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 0.764 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.602 HG11 ' CE2' ' A' ' 56' ' ' PHE . 9.8 p -34.94 140.32 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 48.2 t -128.12 12.49 6.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -103.52 1.32 32.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -88.92 -179.61 5.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.955 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.42 ' CB ' ' HG2' ' A' ' 69' ' ' GLU . 4.1 m-20 -52.17 177.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -58.16 156.06 10.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.1 p -56.32 -37.27 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.494 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 7.1 tt0 -67.22 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 110.245 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.454 ' O ' ' HG2' ' A' ' 72' ' ' LYS . 39.0 tp10 -72.48 -31.72 65.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.722 ' CD1' ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -74.88 -53.89 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.494 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 20.1 m -50.72 -48.23 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.454 ' HG2' ' O ' ' A' ' 69' ' ' GLU . 0.5 OUTLIER -61.83 -38.34 87.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 0.0 OUTLIER -70.23 -28.11 65.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.442 HG13 ' CB ' ' A' ' 52' ' ' ALA . 62.9 t -67.01 -57.25 10.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 3.1 p -61.31 -33.82 58.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -57.99 -54.41 47.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -55.97 -47.98 79.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.467 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -52.44 -40.98 62.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 108.32 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.467 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 50.0 tt0 -74.77 -30.87 61.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 70.2 mt-10 -70.06 -20.83 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.141 . . . . 0.0 110.279 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 82' ' ' GLY . 19.9 mt -84.33 -18.04 37.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.15 53.5 0.54 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.53 1.144 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.436 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -130.97 135.4 47.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.264 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.539 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 0.1 OUTLIER -141.93 22.71 2.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.2 OUTLIER 157.69 148.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.289 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.447 ' N ' ' HG2' ' A' ' 85' ' ' GLU . 29.0 p -106.21 111.92 24.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 108.321 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . 0.44 ' O ' ' N ' ' A' ' 91' ' ' PHE . 54.1 p90 -68.77 -13.86 62.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.565 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.5 m -59.18 -48.4 81.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 6.5 m -61.73 -16.66 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 108.325 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 29.5 m-20 -104.11 -10.02 18.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 109.338 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.44 ' N ' ' O ' ' A' ' 87' ' ' PHE . 30.4 t80 -79.44 107.45 12.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.956 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -110.67 -6.85 14.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -52.53 -50.41 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.471 ' CG2' ' HB3' ' A' ' 73' ' ' LYS . 9.9 p -61.82 -52.06 65.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.457 ' N ' ' CG1' ' A' ' 19' ' ' VAL . 1.5 m-30 -50.89 -29.8 12.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -75.16 -50.6 23.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.35 -36.87 34.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.478 HG22 ' CG2' ' A' ' 77' ' ' VAL . 2.2 pt -81.33 -32.25 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -72.61 -12.41 61.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.418 ' HB1' ' CE ' ' A' ' 55' ' ' LYS . . . -64.34 -13.71 51.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 124.73 36.35 0.6 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.529 ' OG1' ' CB ' ' A' ' 48' ' ' ALA . 0.5 OUTLIER -94.93 -32.47 13.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 0.754 . . . . 0.0 110.426 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.482 ' HG ' ' CB ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -120.94 164.07 17.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.654 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.67 133.48 50.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.604 ' CD ' ' CE2' ' A' ' 38' ' ' TYR . 5.7 pm0 -149.41 149.4 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.292 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 68.2 m -82.58 139.23 33.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 108.306 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -98.36 19.21 14.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.422 HG12 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -106.77 -33.2 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.609 ' CD2' ' OG ' ' A' ' 88' ' ' SER . 9.0 p-80 -134.59 97.03 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.598 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -65.1 145.8 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.64 -30.14 8.76 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.466 ' CG2' ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -97.71 115.27 27.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 0.783 . . . . 0.0 110.381 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.604 ' CE2' ' CD ' ' A' ' 30' ' ' GLU . 4.4 m-85 -130.88 176.05 8.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.654 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 25.1 p90 -173.29 119.05 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.482 ' CB ' ' HG ' ' A' ' 28' ' ' LEU . 19.5 t -83.2 152.44 25.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.972 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.424 ' C ' ' O ' ' A' ' 40' ' ' SER . 17.1 p-10 -38.64 96.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.48 ' N ' ' O ' ' A' ' 40' ' ' SER . 3.0 t -67.1 133.04 49.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.033 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.03 -30.8 8.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.454 1.096 . . . . 0.0 111.032 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -148.32 83.34 1.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.772 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.1 pt -72.44 -29.71 32.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 41.8 m -72.66 -25.57 61.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.8 tt0 -57.56 -30.15 65.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.533 ' O ' ' CB ' ' A' ' 52' ' ' ALA . . . -70.21 -36.56 74.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.461 ' HB3' ' CG2' ' A' ' 75' ' ' VAL . 0.3 OUTLIER -71.95 -36.71 69.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.415 ' HG2' ' NH2' ' A' ' 53' ' ' ARG . 7.5 mt-10 -72.25 -58.47 3.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.572 ' CD2' ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -58.23 -26.51 62.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.572 ' N ' ' CD2' ' A' ' 51' ' ' LEU . . . -72.57 -46.01 56.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.582 ' CB ' ' CG1' ' A' ' 71' ' ' VAL . 0.1 OUTLIER -57.61 -44.27 85.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.507 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 12.7 tt0 -76.3 -33.3 59.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.423 ' CG ' ' O ' ' A' ' 51' ' ' LEU . 16.1 mmmt -61.1 -53.23 59.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.66 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.66 -40.78 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.996 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.596 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 68.7 tt0 -55.07 -40.88 70.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 110.315 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -84.4 -15.06 47.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -104.1 -116.65 4.24 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 18.5 tp10 -124.24 166.48 15.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 0.751 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.564 ' HB ' ' CD1' ' A' ' 64' ' ' PHE . 0.6 OUTLIER -122.25 114.73 43.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 22.7 t -90.33 88.13 7.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 110.018 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 22.1 m120 55.75 55.67 6.88 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.564 ' CD1' ' HB ' ' A' ' 61' ' ' VAL . 1.0 OUTLIER -93.3 125.02 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 17.4 t0 -81.06 -52.79 7.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.424 ' O ' ' N ' ' A' ' 69' ' ' GLU . 11.7 m-20 -146.89 140.82 25.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 3.0 p -48.92 -42.94 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.459 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 28.0 mt-10 -67.17 -27.06 66.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.424 ' N ' ' O ' ' A' ' 66' ' ' ASP . 12.6 tt0 -73.87 -47.59 37.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.568 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -60.03 -54.09 50.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.582 ' CG1' ' CB ' ' A' ' 53' ' ' ARG . 32.1 m -53.26 -52.04 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 21.1 tttt -54.15 -34.31 60.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.471 ' HB3' ' CG2' ' A' ' 19' ' ' VAL . 17.1 mmmt -72.24 -29.83 64.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.477 HG11 ' CG2' ' A' ' 23' ' ' ILE . 60.7 t -72.25 -44.35 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.461 ' CG2' ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -71.74 -33.04 47.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -63.15 -47.61 81.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.478 ' CG2' HG22 ' A' ' 23' ' ' ILE . 5.1 m -68.48 -35.28 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.446 ' N ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -56.22 -50.79 70.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 108.262 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.92 -40.22 68.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -62.29 -18.95 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.464 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.4 mt -82.31 -14.79 54.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.83 38.53 0.06 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.488 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -121.46 128.57 52.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 0.783 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.531 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 1.4 pp20? -149.71 18.85 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.531 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 175.11 135.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.342 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.466 ' HA ' ' CG2' ' A' ' 37' ' ' THR . 26.5 p -107.78 89.95 3.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 108.313 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -57.99 -15.13 7.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.613 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.3 OUTLIER -59.87 -32.74 70.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.975 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.1 m -64.84 -16.82 63.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 108.329 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -106.62 3.74 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.334 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.613 ' CD1' ' O ' ' A' ' 88' ' ' SER . 0.1 OUTLIER -64.19 151.94 42.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.9 t70 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 109.305 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.972 -0.381 . . . . 0.0 109.972 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -90.6 -3.82 57.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -54.96 -51.54 65.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.431 ' O ' HG22 ' A' ' 23' ' ' ILE . 6.5 p -55.2 -56.36 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.542 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 1.8 m-30 -49.1 -36.19 18.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.506 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -63.97 -52.22 59.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.98 -53.74 48.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.485 HD11 ' CD1' ' A' ' 28' ' ' LEU . 0.0 OUTLIER -66.55 -18.78 24.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 48.6 mt-10 -98.84 -0.35 42.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -70.36 -4.62 23.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.92 -0.17 4.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 0.0 111.041 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.447 HG22 ' CB ' ' A' ' 48' ' ' ALA . 0.9 OUTLIER -56.63 -45.18 81.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 110.393 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.485 ' CD1' HD11 ' A' ' 23' ' ' ILE . 3.2 pp -139.73 174.52 10.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.689 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -139.41 165.27 27.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.619 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 17.1 pm0 -161.46 146.55 13.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.483 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.8 OUTLIER -60.19 120.42 9.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 108.266 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -74.08 -1.14 18.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -106.69 -27.3 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.495 ' N ' ' CD2' ' A' ' 34' ' ' HIS . 1.4 m170 -100.53 92.67 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.612 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -68.9 119.75 13.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.087 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 108.92 -31.58 7.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.433 ' OG1' ' CB ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -83.79 130.88 34.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 110.422 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.619 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 32.9 m-85 -142.06 177.95 7.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.097 . . . . 0.0 110.995 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.689 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 34.6 p90 -167.9 113.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' SER . 4.2 p -92.66 147.47 22.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.45 ' CB ' ' OE1' ' A' ' 47' ' ' GLU . 0.8 OUTLIER -42.98 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.273 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' SER . 21.6 p -71.35 138.86 49.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 110.033 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.82 -27.44 12.06 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -144.78 83.44 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -72.11 -27.45 27.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 66.7 m -66.67 -25.68 66.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.45 ' OE1' ' CB ' ' A' ' 41' ' ' ASP . 1.1 pt-20 -58.2 -27.72 64.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.447 ' CB ' HG22 ' A' ' 27' ' ' THR . . . -60.78 -46.24 91.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.492 ' CG ' ' HB ' ' A' ' 75' ' ' VAL . 36.9 mt-10 -68.2 -44.44 75.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 41.9 tp10 -55.27 -58.8 6.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 11.5 mt -59.66 -35.05 73.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.469 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -61.81 -43.52 98.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -27.93 65.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 110.297 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 -67.97 -53.77 23.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 45.2 tptt -71.18 -37.58 72.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.273 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.482 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 3.3 t80 -61.96 -51.58 67.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.41 ' CG ' ' N ' ' A' ' 58' ' ' LYS . 8.6 pt-20 -65.3 -40.86 94.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.337 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.41 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 7.9 mtmp? -82.28 3.59 26.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -163.05 81.22 0.13 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.983 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 -54.43 134.16 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.753 . . . . 0.0 110.287 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . . . . . . . . . 7.1 m -75.29 158.5 5.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 31.2 t -68.79 -40.62 79.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.005 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -60.18 -19.56 54.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.52 ' O ' ' CG ' ' A' ' 64' ' ' PHE . 6.9 t80 52.75 32.99 13.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -66.92 169.63 7.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -66.61 140.68 57.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.408 HG12 ' N ' ' A' ' 68' ' ' GLU . 11.4 p -57.91 -52.91 52.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.477 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 72.7 tt0 -58.4 -33.45 69.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.329 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.5 tp10 -71.54 -38.86 71.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.1 tm? -67.12 -54.09 24.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.325 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.477 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 26.4 m -53.86 -42.95 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 27.5 tttt -62.72 -37.99 88.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 15.4 tttp -75.08 -24.71 58.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.459 ' CG1' ' HB3' ' A' ' 52' ' ' ALA . 70.0 t -68.21 -57.41 9.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.492 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 3.6 p -62.99 -38.02 80.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -54.05 -53.89 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.424 HG12 ' N ' ' A' ' 78' ' ' CYS . 0.4 OUTLIER -63.36 -40.58 89.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.432 ' SG ' ' CB ' ' A' ' 40' ' ' SER . 6.6 t -51.92 -50.38 61.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -74.28 -28.89 61.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 -68.13 -20.06 64.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 110.31 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 4.2 mt -82.9 -17.73 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.2 50.51 0.5 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.563 1.165 . . . . 0.0 110.982 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.416 ' HB2' ' O ' ' A' ' 38' ' ' TYR . . . -138.0 130.33 29.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 56.1 mt-10 -134.96 28.37 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.567 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.4 mm-40 161.9 158.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' ND1' ' A' ' 34' ' ' HIS . 43.4 t -92.82 79.13 4.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 108.266 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . 0.45 ' O ' ' N ' ' A' ' 91' ' ' PHE . 79.3 t80 -39.94 -49.02 2.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -49.85 -41.91 46.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.944 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.7 OUTLIER -60.87 -31.24 70.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 108.272 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 87' ' ' PHE . 22.7 m-20 -93.29 -9.13 40.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 87' ' ' PHE . 13.9 t80 -87.02 104.71 16.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 109.336 179.933 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 10.8 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 61.1 tt0 -107.77 158.52 17.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -53.15 -51.65 61.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.524 ' CG2' ' CG2' ' A' ' 77' ' ' VAL . 0.2 OUTLIER -53.93 -55.75 12.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.532 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -56.99 -26.92 60.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.464 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -71.59 -38.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.477 ' O ' ' CG2' ' A' ' 27' ' ' THR . . . -70.8 -47.03 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.469 ' CG2' ' HA ' ' A' ' 74' ' ' VAL . 1.5 pp -68.16 -23.25 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 86.4 mt-10 -98.45 -11.57 22.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -52.18 -26.77 12.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 135.98 39.86 0.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.477 ' CG2' ' O ' ' A' ' 22' ' ' ALA . 0.2 OUTLIER -95.59 -45.03 7.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.431 0.724 . . . . 0.0 110.429 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.473 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -122.43 174.09 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.669 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -135.44 155.17 50.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.626 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.3 pm0 -151.14 141.44 22.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.425 ' HB2' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -56.72 118.86 5.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -80.3 1.06 30.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.522 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -107.61 -12.69 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.537 ' ND1' ' N ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -126.66 91.82 3.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.611 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -64.91 126.88 29.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.9 -31.72 7.07 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.515 1.135 . . . . 0.0 111.041 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -85.05 135.56 33.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 0.0 110.411 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.626 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 28.4 m-85 -141.56 175.59 9.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.669 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 27.9 p90 -174.86 111.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.999 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.473 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 65.6 p -85.38 151.67 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.023 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.95 97.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.455 ' N ' ' O ' ' A' ' 40' ' ' SER . 13.3 t -71.11 136.69 48.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.06 -29.94 9.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.71 81.4 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 0.727 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -73.28 -25.24 21.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 2.4 m -72.69 -26.06 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -58.92 -37.38 76.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.467 ' CB ' ' HB ' ' A' ' 27' ' ' THR . . . -65.46 -32.4 74.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.439 ' HG3' ' CG1' ' A' ' 71' ' ' VAL . 1.0 OUTLIER -71.61 -50.41 31.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.304 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.09 -47.32 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.234 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.532 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.79 -44.36 90.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.424 ' N ' HD12 ' A' ' 51' ' ' LEU . . . -67.05 -34.38 77.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.569 ' HA ' ' CD2' ' A' ' 56' ' ' PHE . 24.7 ttm180 -60.78 -43.44 98.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.266 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 26.8 mm-40 -77.89 -33.41 51.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.446 ' CE ' HD21 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -61.73 -54.14 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.67 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.56 -37.25 68.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.509 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 24.9 tt0 -58.85 -35.26 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.458 ' O ' ' CG ' ' A' ' 58' ' ' LYS . 12.6 tttm -81.62 -3.73 54.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.158 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -146.66 84.23 0.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.522 1.139 . . . . 0.0 111.052 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -53.77 157.41 2.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 0.77 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . . . . . . . . . 1.2 m -94.79 127.74 46.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.9 t -51.4 -21.72 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.981 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 5.3 m120 -98.72 -143.15 0.32 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 58.6 m-85 -115.65 145.47 42.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.959 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -172.92 179.77 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -141.89 161.51 37.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.504 ' HA ' ' CZ ' ' A' ' 56' ' ' PHE . 14.5 p -67.92 -53.56 29.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.481 ' O ' ' CB ' ' A' ' 72' ' ' LYS . 2.6 tp10 -60.62 -31.07 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -75.38 -42.33 54.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.1 . . . . 0.0 110.27 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.492 ' O ' ' CG2' ' A' ' 74' ' ' VAL . 0.3 OUTLIER -63.76 -53.64 47.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.25 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.458 ' CG2' ' O ' ' A' ' 67' ' ' VAL . 6.9 m -62.16 -37.9 79.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.481 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -63.78 -42.06 97.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.479 ' HG2' ' CG2' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -71.66 -25.65 62.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 70' ' ' LEU . 98.5 t -72.06 -55.7 12.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 4.3 p -67.55 -33.89 64.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 72' ' ' LYS . . . -64.25 -52.38 59.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.155 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.524 ' CG2' ' CG2' ' A' ' 19' ' ' VAL . 2.6 t -61.99 -48.63 87.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 28' ' ' LEU . 2.0 t -56.72 -40.19 75.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 108.283 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -74.92 -29.09 60.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 17.3 mt-10 -73.46 -21.34 60.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.462 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.2 mt -84.17 -18.95 35.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.462 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.1 45.92 0.21 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.504 1.128 . . . . 0.0 111.063 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.444 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -116.19 137.48 52.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.468 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 15.7 mt-10 -143.37 23.9 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 110.329 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.468 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 162.53 152.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.428 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -99.15 89.06 4.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 108.322 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . 0.475 ' CD1' ' C ' ' A' ' 87' ' ' PHE . 2.2 p90 -56.24 -28.21 57.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.441 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 23.0 m -57.81 -15.87 9.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.402 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -56.64 -40.28 75.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 0.0 108.276 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 28.7 t0 -87.67 -10.59 50.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.441 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 46.7 t80 -85.88 127.42 34.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 70.0 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.016 -0.365 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -67.95 171.71 6.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.4 ' O ' ' HB2' ' A' ' 22' ' ' ALA . . . -71.24 -31.31 67.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 14.1 p -68.07 -49.05 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -61.95 -42.99 99.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.481 ' CG2' ' CZ ' ' A' ' 56' ' ' PHE . 0.5 OUTLIER -69.17 -39.96 79.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.4 ' HB2' ' O ' ' A' ' 18' ' ' ALA . . . -66.25 -35.16 79.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.515 HG13 ' O ' ' A' ' 20' ' ' TYR . 1.6 pp -90.1 -11.32 10.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.562 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.7 mm-40 -104.45 -6.25 20.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -75.46 -2.09 27.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.19 38.98 0.54 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 110.965 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.489 ' CB ' ' HA ' ' A' ' 23' ' ' ILE . 7.0 m -94.91 -48.57 5.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 0.775 . . . . 0.0 110.366 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.448 ' CD2' ' HB3' ' A' ' 40' ' ' SER . 6.2 mt -121.2 172.92 7.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.667 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.66 151.88 51.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.576 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.9 OUTLIER -148.74 140.84 23.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.08 120.17 7.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.325 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -79.27 -1.57 37.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.647 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.8 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.647 ' CE1' HG21 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.96 98.39 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.601 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -72.06 124.05 24.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.97 -27.63 10.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.481 1.113 . . . . 0.0 111.043 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -88.27 127.85 35.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 0.0 110.424 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.576 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 9.1 m-85 -138.6 176.17 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.007 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.667 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 14.4 p90 -171.45 122.22 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 42' ' ' SER . 67.9 m -89.69 143.93 26.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 40' ' ' SER . 5.8 p30 -40.43 97.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.462 ' N ' ' O ' ' A' ' 40' ' ' SER . 26.9 t -70.93 136.16 48.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.031 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.3 -27.2 12.97 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.432 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 6.2 m-20 -144.57 82.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.0 mm -73.16 -37.69 53.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 7.4 p -70.51 -28.87 65.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.033 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.432 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 21.8 tt0 -58.75 -27.03 64.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.52 ' O ' ' CB ' ' A' ' 52' ' ' ALA . . . -67.15 -39.86 86.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.457 ' HB3' ' CG1' ' A' ' 75' ' ' VAL . 2.6 pt-20 -74.08 -32.92 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.8 tm-20 -69.1 -57.0 6.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.307 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.53 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -64.69 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.52 ' CB ' ' O ' ' A' ' 48' ' ' ALA . . . -70.38 -51.07 32.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.54 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 1.5 ptm180 -58.88 -39.5 81.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.308 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.446 ' HA ' ' HB3' ' A' ' 57' ' ' GLU . 25.8 tp10 -68.76 -56.43 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 17.8 tptm -50.12 -51.33 44.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.647 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.11 -31.19 65.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.1 OUTLIER -54.48 -30.44 53.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.335 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 23.0 tptt -81.51 17.06 1.48 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 154.33 67.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . 0.599 ' HB3' ' CD1' ' A' ' 56' ' ' PHE . 23.4 pt-20 -118.95 -171.69 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.414 HG23 ' N ' ' A' ' 62' ' ' SER . 2.3 p -87.6 162.26 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.414 ' N ' HG23 ' A' ' 61' ' ' VAL . 38.7 m -123.84 -41.77 2.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.052 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 78.2 m-20 -51.71 -75.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -114.95 179.69 3.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 66' ' ' ASP . 0.2 OUTLIER 55.03 53.19 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.275 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 65' ' ' ASP . 6.1 t0 -51.25 -178.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.27 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.482 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 2.0 p -67.19 -38.41 81.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.415 ' O ' HG21 ' A' ' 71' ' ' VAL . 19.6 mm-40 -70.14 -39.81 75.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.341 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.45 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 74.2 mm-40 -74.87 -30.5 61.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.647 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 5.2 tt -72.2 -54.77 8.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.482 ' CG2' ' O ' ' A' ' 67' ' ' VAL . 12.0 m -55.02 -48.95 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.404 ' HG3' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -62.92 -34.86 78.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.511 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 75.6 mttt -73.27 -27.99 61.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.472 ' HA ' ' CG2' ' A' ' 23' ' ' ILE . 81.4 t -68.38 -52.54 36.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.457 ' CG1' ' HB3' ' A' ' 49' ' ' GLU . 3.0 m -64.67 -35.28 74.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -58.91 -54.88 42.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -64.46 -40.31 88.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 18.4 t -52.93 -50.02 64.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 108.292 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.42 -35.84 73.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -64.68 -20.71 66.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.452 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.0 mt -84.46 -18.08 37.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.452 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.64 49.57 0.39 Allowed Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.427 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -125.13 135.81 53.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.734 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.532 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 15.3 pt-20 -146.61 28.42 1.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.34 151.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -96.98 88.06 4.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 108.286 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 43.5 t80 -55.33 -28.01 50.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.037 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.431 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 23.3 t -58.28 -15.63 10.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.62 -19.82 18.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 108.307 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -110.91 -10.95 14.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.431 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 49.3 t80 -86.56 132.49 33.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 1.3 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.307 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.0 t . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.04 -0.355 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -105.38 145.79 30.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.441 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -52.9 -34.03 53.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.559 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 0.8 OUTLIER -74.88 -53.27 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.559 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 0.7 OUTLIER -48.1 -39.58 20.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.505 ' O ' ' N ' ' A' ' 25' ' ' ALA . 3.7 tt -74.17 -37.15 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.418 ' N ' HG23 ' A' ' 21' ' ' ILE . . . -64.12 -34.27 77.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.583 ' CG1' ' CD2' ' A' ' 28' ' ' LEU . 0.0 OUTLIER -93.14 -23.55 5.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.549 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 6.0 tm-20 -97.48 5.26 49.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.505 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -78.35 0.46 25.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 126.18 3.24 6.87 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.463 ' HA ' ' CD1' ' A' ' 51' ' ' LEU . 0.8 OUTLIER -58.19 -49.41 77.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.436 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.583 ' CD2' ' CG1' ' A' ' 23' ' ' ILE . 0.6 OUTLIER -127.16 175.46 8.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.667 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.82 154.27 45.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.608 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -150.33 135.35 17.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 110.336 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.32 138.92 54.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.29 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -103.26 19.76 19.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.529 HG12 ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -104.46 -34.11 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.443 1.09 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CE1' ' HB3' ' A' ' 88' ' ' SER . 0.0 OUTLIER -134.51 110.3 9.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.623 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 mt-10 -64.73 136.65 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.46 -28.37 9.66 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.018 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.422 ' OG1' ' O ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -87.06 115.29 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 110.408 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.608 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 15.6 m-85 -134.63 175.01 9.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 111.038 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.667 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 35.5 p90 -171.11 117.99 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.988 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.471 ' O ' ' N ' ' A' ' 42' ' ' SER . 13.9 t -96.15 147.25 23.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 109.995 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.56 96.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 40' ' ' SER . 1.2 m -68.73 138.98 55.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.045 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.81 -29.21 9.59 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.483 1.114 . . . . 0.0 111.045 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.65 81.51 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 0.78 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.7 pt -73.37 -25.74 21.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.0 p -60.41 -24.59 65.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -56.69 -26.08 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -72.34 -33.78 67.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.453 ' CG ' ' HB ' ' A' ' 75' ' ' VAL . 22.5 mt-10 -73.7 -39.27 64.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 66.7 mm-40 -67.98 -49.76 59.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 110.297 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.463 ' CD1' ' HA ' ' A' ' 27' ' ' THR . 31.5 mt -59.22 -48.33 82.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.47 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -67.45 -34.82 77.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.437 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 1.8 ttp180 -55.35 -47.74 75.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -77.8 -39.84 42.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.465 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -51.17 -52.54 43.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.644 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -73.89 -41.34 62.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.536 ' N ' ' CG ' ' A' ' 56' ' ' PHE . 11.6 tp10 -62.73 -14.88 49.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 20.2 mmtm -81.9 -15.53 53.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -139.23 -114.88 1.24 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.95 -175.53 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 0.744 . . . . 0.0 110.32 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.566 HG11 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -125.77 -170.15 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 93.5 p -100.36 -59.17 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.017 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 30.2 m120 -72.65 -73.1 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -171.9 -168.92 0.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 110.982 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.404 ' O ' ' OD2' ' A' ' 66' ' ' ASP . 22.3 m-20 -63.75 100.93 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.446 ' HB3' ' CB ' ' A' ' 69' ' ' GLU . 71.0 m-20 -166.7 94.94 0.51 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.478 ' HA ' ' CZ ' ' A' ' 56' ' ' PHE . 7.6 p -68.4 -43.65 83.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.455 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 4.7 pm0 -64.14 -34.06 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.446 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 25.5 tp10 -74.85 -46.96 32.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.438 ' HG ' ' CG1' ' A' ' 61' ' ' VAL . 0.4 OUTLIER -56.73 -54.66 43.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.46 ' CG2' ' O ' ' A' ' 67' ' ' VAL . 8.1 m -54.55 -48.53 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.463 ' O ' ' CE ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -49.51 -42.48 43.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.3 mptm? -71.16 -28.47 64.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.47 HG11 ' CB ' ' A' ' 52' ' ' ALA . 55.9 t -70.32 -57.59 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.453 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -54.23 -40.05 45.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -58.25 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.486 HG11 ' CG2' ' A' ' 23' ' ' ILE . 0.4 OUTLIER -61.24 -45.91 97.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.448 ' N ' HG12 ' A' ' 77' ' ' VAL . 3.5 t -52.56 -50.72 62.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.284 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -69.82 -28.37 65.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.279 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -68.52 -20.58 64.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.477 ' O ' ' C ' ' A' ' 82' ' ' GLY . 8.2 mt -82.66 -19.89 37.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.38 58.49 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.47 ' CB ' ' HB2' ' A' ' 38' ' ' TYR . . . -135.38 131.77 36.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 0.755 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.561 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.4 pp20? -141.81 20.24 2.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.561 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 3.3 mt-10 156.13 153.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 15.5 p -105.95 128.13 53.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 108.336 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 30.7 m-85 -89.05 -10.85 45.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 111.041 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.555 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.9 m -60.37 -46.91 88.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.01 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 13.4 m -61.56 -16.81 51.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 108.315 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -104.37 -10.34 17.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 26.6 t80 -97.62 111.53 23.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.965 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 37.9 t70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.949 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 52.1 p . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -104.72 -1.84 25.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -52.18 -51.11 60.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.427 ' O ' HG21 ' A' ' 23' ' ' ILE . 1.5 p -53.8 -54.73 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.485 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -47.49 -41.06 19.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.452 ' O ' ' N ' ' A' ' 25' ' ' ALA . 2.1 mm -66.89 -36.95 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.35 -34.62 78.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.477 HG12 ' CD2' ' A' ' 28' ' ' LEU . 0.0 OUTLIER -95.49 -11.23 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.485 ' N ' ' O ' ' A' ' 20' ' ' TYR . 37.7 mt-10 -105.49 2.78 28.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.261 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -69.71 -3.73 16.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.349 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 127.2 9.46 4.14 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.436 ' CG2' HD23 ' A' ' 28' ' ' LEU . 0.8 OUTLIER -57.02 -31.47 65.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.351 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.529 ' CB ' ' HA ' ' A' ' 40' ' ' SER . 0.5 OUTLIER -138.93 172.7 12.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.668 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.43 156.22 43.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.605 ' CD ' ' CE1' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -147.39 142.91 27.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.31 125.95 25.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 mp0 -81.61 -3.35 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.633 HG21 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -108.2 -8.75 11.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.927 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.633 ' CE1' HG21 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.27 96.85 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 109.619 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -73.3 126.52 30.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.66 -22.13 28.88 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.478 ' CG2' ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -94.04 118.95 32.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 110.426 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.605 ' CE1' ' CD ' ' A' ' 30' ' ' GLU . 4.0 m-85 -128.61 177.4 7.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.668 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 24.1 p90 -171.13 117.35 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.529 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 39.8 t -82.18 151.44 26.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 15.7 p30 -41.35 96.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 40' ' ' SER . 42.0 t -71.68 134.07 46.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.968 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -29.12 10.14 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.472 1.108 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.45 ' HB2' ' CB ' ' A' ' 47' ' ' GLU . 14.0 p30 -146.26 83.43 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 0.797 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.72 -31.8 42.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 8.3 p -72.7 -26.81 61.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.45 ' CB ' ' HB2' ' A' ' 44' ' ' ASP . 10.8 tp10 -58.66 -33.44 70.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -70.14 -35.94 74.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.491 ' O ' ' CG1' ' A' ' 71' ' ' VAL . 0.7 OUTLIER -64.18 -44.64 91.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.467 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.4 pt-20 -71.99 -44.53 63.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.508 ' O ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.39 -41.9 85.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.433 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.91 -42.08 73.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.591 ' CD ' ' C ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER -52.92 -38.77 62.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.559 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 45.3 mt-10 -79.2 -38.45 35.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 21.8 tptt -55.38 -52.76 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.664 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.21 -41.21 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.609 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 51.0 tt0 -62.54 -23.04 66.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 tptm -117.81 12.82 13.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -130.2 -116.54 1.86 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.496 1.122 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -124.06 164.29 19.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 0.724 . . . . 0.0 110.267 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.491 ' CG1' ' OD2' ' A' ' 65' ' ' ASP . 0.3 OUTLIER -132.95 -177.93 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.3 t -92.17 -64.41 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.983 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -164.28 103.76 0.86 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER 37.21 35.23 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.03 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.491 ' OD2' ' CG1' ' A' ' 61' ' ' VAL . 11.8 p30 -61.44 166.24 4.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -107.32 155.66 19.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.463 HG23 ' CZ ' ' A' ' 53' ' ' ARG . 2.9 p -67.3 -38.1 80.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.349 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.45 ' O ' ' CB ' ' A' ' 72' ' ' LYS . 6.0 tm-20 -68.5 -33.67 74.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 110.342 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 12.3 tp10 -76.69 -31.03 56.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.5 ' O ' ' CG2' ' A' ' 74' ' ' VAL . 1.4 mm? -74.56 -53.12 10.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.491 ' CG1' ' O ' ' A' ' 49' ' ' GLU . 17.2 m -62.36 -38.84 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.45 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 25.6 ttmt -69.02 -48.75 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.519 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 0.0 OUTLIER -60.41 -31.66 70.59 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 70' ' ' LEU . 72.8 t -72.66 -57.59 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.33 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -54.25 -35.62 30.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.88 -52.06 58.6 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 0.0 109.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.505 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 60.9 t -56.6 -48.68 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.457 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -54.34 -40.84 68.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 108.292 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.457 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 22.8 mt-10 -74.37 -28.46 61.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 69.0 tt0 -76.06 -20.78 57.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 110.236 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.427 ' O ' ' C ' ' A' ' 82' ' ' GLY . 13.9 mt -84.52 -17.41 39.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 34.24 41.14 0.2 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.49 1.118 . . . . 0.0 110.999 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.413 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -116.32 130.47 56.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 0.791 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.548 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.0 OUTLIER -139.41 28.23 2.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.548 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.5 OUTLIER 157.28 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.478 ' HA ' ' CG2' ' A' ' 37' ' ' THR . 3.5 t -101.01 85.84 2.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 108.322 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 51.9 m-85 -55.62 -27.51 50.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.476 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 69.0 m -58.96 -15.7 14.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 109.955 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -54.7 -22.34 13.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 108.314 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 24.9 t0 -94.21 23.96 4.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 88' ' ' SER . 31.2 t80 -83.56 144.48 29.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 17.2 p . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.1 pp20? -98.46 -25.11 14.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.318 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.59 -30.19 70.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.512 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -75.1 -50.06 26.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.512 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 1.8 m-30 -62.65 -31.71 72.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.477 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -76.71 -38.54 30.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.87 -44.15 81.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.482 ' CG1' ' HA ' ' A' ' 20' ' ' TYR . 2.7 pp -68.82 -35.16 68.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 3.9 pt-20 -88.93 -4.46 58.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.487 ' CB ' ' HG2' ' A' ' 55' ' ' LYS . . . -63.7 -11.33 25.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.4 -6.06 3.28 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.466 HG22 ' CB ' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.31 -48.7 78.26 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 0.778 . . . . 0.0 110.403 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.471 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -128.92 174.89 9.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.3 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.55 ' HB1' ' CZ ' ' A' ' 39' ' ' PHE . . . -136.86 138.28 40.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.638 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.0 pp20? -137.86 135.38 36.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.491 ' HB3' ' CG ' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.45 124.17 17.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.288 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -72.63 -6.33 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.45 HG22 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.27 -15.53 8.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.491 ' CG ' ' HB3' ' A' ' 31' ' ' CYS . 0.5 OUTLIER -102.31 96.94 7.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.611 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -71.47 118.94 14.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.55 -18.16 55.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.403 ' CB ' ' HB3' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -89.75 115.28 26.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.408 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.638 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 12.6 m-85 -132.81 173.35 11.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 111.014 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.63 ' O ' ' CD1' ' A' ' 39' ' ' PHE . 0.1 OUTLIER -162.93 122.45 2.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 111.007 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.471 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 92.6 p -102.49 148.57 25.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -43.51 97.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 40' ' ' SER . 6.7 m -70.48 139.17 51.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.98 -26.36 14.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 47' ' ' GLU . 3.0 t0 -143.94 84.39 1.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -71.85 -24.39 22.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 109.338 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.8 p -71.92 -26.26 62.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.416 ' HB2' ' O ' ' A' ' 44' ' ' ASP . 8.2 mm-40 -58.55 -26.43 63.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.466 ' CB ' HG22 ' A' ' 27' ' ' THR . . . -62.27 -47.18 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.448 ' HB3' ' CG2' ' A' ' 75' ' ' VAL . 0.9 OUTLIER -70.84 -34.56 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.325 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -63.67 -58.72 6.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 25.0 mt -55.49 -42.6 74.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.485 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -67.83 -33.79 75.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.519 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 26.3 ttm180 -60.16 -45.83 91.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 58' ' ' LYS . 53.0 tt0 -77.21 -54.57 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.487 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 10.8 tptp -48.89 -54.36 15.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.574 ' CD2' HD11 ' A' ' 70' ' ' LEU . 1.6 t80 -64.65 -42.86 95.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.519 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.0 tp10 -68.39 -13.09 62.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 54' ' ' GLU . 25.3 tptt -81.48 3.4 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -127.73 -116.08 1.95 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.467 1.104 . . . . 0.0 110.948 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 2.6 pp20? -124.23 131.76 53.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 0.733 . . . . 0.0 110.295 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.562 HG22 ' CE2' ' A' ' 64' ' ' PHE . 0.0 OUTLIER -120.89 100.8 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.452 ' O ' ' ND2' ' A' ' 63' ' ' ASN . 42.1 p -37.86 -35.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . 0.452 ' ND2' ' O ' ' A' ' 62' ' ' SER . 2.8 m120 -139.78 104.44 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.562 ' CE2' HG22 ' A' ' 61' ' ' VAL . 64.7 m-85 -71.44 -16.52 62.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.974 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -93.65 0.44 56.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.431 ' CB ' ' HB2' ' A' ' 63' ' ' ASN . 7.0 t0 -116.28 14.84 15.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.484 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 3.9 p -52.31 -36.49 21.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 12.8 mp0 -64.36 -34.21 77.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -73.53 -43.26 60.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.574 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.7 OUTLIER -62.69 -54.49 38.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.484 ' CG2' ' O ' ' A' ' 67' ' ' VAL . 13.2 m -56.95 -38.67 60.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -59.26 -46.96 87.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.49 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 17.1 mtpp -60.86 -32.72 72.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.459 ' CG1' HG22 ' A' ' 23' ' ' ILE . 59.4 t -65.05 -51.64 63.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.448 ' CG2' ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -55.21 -43.57 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.26 -51.23 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 28.9 t -56.72 -38.76 59.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 41.6 t -57.8 -50.01 74.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -67.7 -30.99 70.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -77.42 -20.06 55.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.632 ' CD1' ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -84.17 3.77 33.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.69 38.9 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.585 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -70.21 104.01 2.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.749 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.526 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 16.3 pt-20 -118.51 -51.8 2.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.526 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.8 OUTLIER 158.83 148.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.464 ' SG ' ' O ' ' A' ' 86' ' ' CYS . 18.8 p -102.87 115.59 30.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 108.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -88.96 -18.19 27.95 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.419 ' HG ' ' CD2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -56.55 -16.98 6.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.985 -179.971 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.72 -18.9 35.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 108.294 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 26.8 t0 -113.65 -11.41 12.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -97.73 109.21 22.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 110.975 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.948 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 m . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 mp0 -68.66 171.9 7.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -54.27 -51.11 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.458 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 15.0 m -60.36 -53.4 49.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.458 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 2.1 m-30 -53.84 -26.09 22.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -75.31 -52.62 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.6 -40.67 53.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.433 ' HA ' ' CB ' ' A' ' 27' ' ' THR . 1.3 pt -77.16 -33.62 20.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -71.31 -14.06 62.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.493 ' O ' ' CE ' ' A' ' 55' ' ' LYS . . . -65.0 -26.71 68.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.536 ' O ' ' CD1' ' A' ' 51' ' ' LEU . . . 140.98 44.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.468 ' CG2' ' CD2' ' A' ' 28' ' ' LEU . 7.4 m -87.35 -46.02 10.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 110.426 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.468 ' CD2' ' CG2' ' A' ' 27' ' ' THR . 0.2 OUTLIER -140.83 175.28 9.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.594 ' HB2' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.34 143.49 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.628 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 12.0 pm0 -143.43 147.17 34.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.322 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.479 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.6 OUTLIER -66.8 117.2 8.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 108.317 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 pm0 -72.04 -2.99 20.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.27 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -27.39 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.508 ' N ' ' CD2' ' A' ' 34' ' ' HIS . 1.1 m170 -103.64 92.34 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.611 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -63.87 121.28 13.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 102.42 -22.66 36.81 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.426 HG23 ' CE2' ' A' ' 87' ' ' PHE . 0.2 OUTLIER -87.48 119.52 27.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 0.782 . . . . 0.0 110.369 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.628 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 22.4 m-85 -136.76 174.83 10.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.631 ' O ' ' CD1' ' A' ' 39' ' ' PHE . 0.2 OUTLIER -167.35 124.96 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 111.011 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.493 ' O ' ' N ' ' A' ' 42' ' ' SER . 81.2 p -99.62 147.84 24.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.025 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 40' ' ' SER . 2.1 t0 -39.36 96.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.493 ' N ' ' O ' ' A' ' 40' ' ' SER . 30.1 t -72.01 138.02 47.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 107.09 -29.4 10.74 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -146.5 82.74 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.306 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.408 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -72.16 -23.84 21.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.955 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 58.0 m -72.64 -26.98 61.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.402 ' O ' ' HB2' ' A' ' 51' ' ' LEU . 7.1 mt-10 -58.15 -35.07 71.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -68.95 -33.3 73.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.484 ' OE1' ' CG2' ' A' ' 75' ' ' VAL . 0.0 OUTLIER -64.48 -54.58 30.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 90.6 mt-10 -69.02 -36.19 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.536 ' CD1' ' O ' ' A' ' 26' ' ' GLY . 2.7 tt -61.87 -48.07 82.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.295 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.478 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -70.55 -32.24 69.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.466 ' HG2' ' CG2' ' A' ' 67' ' ' VAL . 8.1 tmm_? -63.41 -42.35 98.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 55' ' ' LYS . 3.3 pt-20 -77.07 -46.53 23.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.502 ' N ' ' CG ' ' A' ' 54' ' ' GLU . 10.6 tttp -60.36 -37.54 81.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.697 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 5.5 t80 -76.95 -35.73 57.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 5.7 tm-20 -61.11 -36.59 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 71.1 mmtt -81.72 3.83 24.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -174.52 68.11 0.1 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.001 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . 0.519 ' HA ' ' CE1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -54.55 170.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.557 HG12 ' CE2' ' A' ' 56' ' ' PHE . 17.8 m -100.73 -29.62 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 44.7 m 67.48 44.71 1.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 110.022 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -126.88 -44.84 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.345 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.408 ' O ' ' CB ' ' A' ' 65' ' ' ASP . 74.1 m-85 -91.23 -48.29 7.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.408 ' CB ' ' O ' ' A' ' 64' ' ' PHE . 3.5 t0 75.09 29.44 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -149.25 98.46 2.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.466 ' CG2' ' HG2' ' A' ' 53' ' ' ARG . 14.5 p -55.16 -51.26 56.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.419 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 85.1 tt0 -49.74 -52.34 32.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.418 ' HG3' ' NZ ' ' A' ' 73' ' ' LYS . 3.5 tp10 -66.69 -29.53 69.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.697 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.2 OUTLIER -64.21 -53.76 44.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 29.5 m -60.43 -40.55 84.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.423 ' N ' HG22 ' A' ' 71' ' ' VAL . 0.9 OUTLIER -60.82 -36.53 79.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.496 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 0.0 OUTLIER -75.18 -26.5 59.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.468 HG11 ' CB ' ' A' ' 52' ' ' ALA . 86.9 t -72.47 -42.59 64.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.484 ' CG2' ' OE1' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -71.18 -37.79 67.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.8 -49.88 64.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 85.2 t -65.32 -40.72 89.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 2.7 t -59.88 -50.49 73.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -67.47 -29.96 69.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.18 -19.33 56.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.127 . . . . 0.0 110.312 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.414 ' O ' ' C ' ' A' ' 82' ' ' GLY . 0.4 OUTLIER -83.91 9.12 12.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.33 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.414 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 36.63 45.26 0.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.587 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -78.42 102.69 7.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.524 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.3 pp20? -124.4 -36.63 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.316 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.524 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.78 159.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.431 ' SG ' ' ND1' ' A' ' 34' ' ' HIS . 46.0 t -84.09 80.91 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 108.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . 0.599 ' CD1' ' N ' ' A' ' 88' ' ' SER . 34.7 p90 -44.58 -46.15 9.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.599 ' N ' ' CD1' ' A' ' 87' ' ' PHE . 0.4 OUTLIER -50.79 -43.77 58.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -59.71 -28.81 67.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.316 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 38.0 m-20 -90.23 -8.86 50.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 61.7 t80 -91.23 119.1 31.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.949 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 p30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 179.965 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 70.0 m . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 51.0 mt-10 -88.69 155.52 19.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -52.39 -51.04 61.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.438 ' CG2' ' HA ' ' A' ' 74' ' ' VAL . 11.4 p -55.97 -55.33 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 3.4 m-30 -53.82 -25.89 21.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -72.11 -53.64 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.466 ' HB1' ' CB ' ' A' ' 52' ' ' ALA . . . -51.08 -40.65 58.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.472 ' HB ' ' CG2' ' A' ' 27' ' ' THR . 0.7 OUTLIER -77.25 -34.07 20.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -71.27 -16.23 62.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.473 ' CB ' ' HD2' ' A' ' 55' ' ' LYS . . . -60.09 -15.74 25.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.13 42.95 0.38 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.472 ' CG2' ' HB ' ' A' ' 23' ' ' ILE . 1.1 t -94.68 -48.61 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.489 ' CB ' ' HA ' ' A' ' 40' ' ' SER . 1.2 pp -127.46 160.66 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.66 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -130.25 162.8 28.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.589 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.5 pp20? -149.56 138.92 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.323 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.407 ' HB3' ' ND1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.04 120.57 8.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.424 1.077 . . . . 0.0 108.302 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -80.29 -0.63 37.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.649 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.58 -8.47 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.649 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.65 99.38 4.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.596 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -71.68 122.72 21.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.67 -24.24 17.79 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.475 1.11 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.455 ' CG2' ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -89.36 128.87 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 0.782 . . . . 0.0 110.439 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.589 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 8.2 m-85 -138.83 175.77 9.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 111.01 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.66 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 42.3 p90 -172.72 115.32 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.497 ' O ' ' N ' ' A' ' 42' ' ' SER . 14.6 m -92.24 147.95 22.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.0 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.01 95.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.497 ' N ' ' O ' ' A' ' 40' ' ' SER . 8.5 p -72.35 140.47 48.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.976 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.78 -28.37 10.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.416 ' OD2' ' N ' ' A' ' 47' ' ' GLU . 6.1 t0 -145.83 81.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 0.747 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.451 HG13 ' N ' ' A' ' 46' ' ' SER . 0.9 OUTLIER -73.64 -31.57 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.451 ' N ' HG13 ' A' ' 45' ' ' ILE . 3.6 p -68.73 -24.21 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.416 ' N ' ' OD2' ' A' ' 44' ' ' ASP . 1.2 mt-10 -56.44 -27.87 57.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.419 ' HA ' ' OG1' ' A' ' 27' ' ' THR . . . -69.64 -44.38 70.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.462 ' CG ' ' N ' ' A' ' 50' ' ' GLU . 1.2 pt-20 -60.82 -44.85 96.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.462 ' N ' ' CG ' ' A' ' 49' ' ' GLU . 4.1 tm-20 -65.29 -51.88 57.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.289 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.521 ' O ' ' CD2' ' A' ' 51' ' ' LEU . 0.0 OUTLIER -57.39 -37.66 73.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.521 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -64.34 -40.35 95.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.424 ' HG2' ' N ' ' A' ' 54' ' ' GLU . 4.5 ptt180 -64.75 -34.19 77.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.35 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.424 ' N ' ' HG2' ' A' ' 53' ' ' ARG . 24.5 tt0 -66.73 -56.21 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.473 ' HD2' ' CB ' ' A' ' 25' ' ' ALA . 1.1 tttm -66.79 -31.08 71.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.571 ' CZ ' HG11 ' A' ' 67' ' ' VAL . 1.2 t80 -69.16 -41.72 76.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.593 1.183 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -70.2 -32.3 70.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.494 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER -81.06 1.65 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -177.94 76.95 0.07 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.472 1.108 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.07 132.57 44.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.418 ' CG2' ' N ' ' A' ' 62' ' ' SER . 0.5 OUTLIER -141.48 -87.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.323 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.437 ' CB ' ' HB2' ' A' ' 65' ' ' ASP . 0.7 OUTLIER 48.88 35.34 6.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.961 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . 0.515 ' O ' ' CB ' ' A' ' 64' ' ' PHE . 7.7 m120 38.22 35.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.515 ' CB ' ' O ' ' A' ' 63' ' ' ASN . 0.3 OUTLIER 76.06 66.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 111.029 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.437 ' HB2' ' CB ' ' A' ' 62' ' ' SER . 16.7 m-20 -134.78 -175.2 3.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -82.11 148.85 28.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.571 HG11 ' CZ ' ' A' ' 56' ' ' PHE . 8.3 t -67.33 -60.38 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.597 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.1 tp10 -48.83 -26.58 2.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 31.1 tp10 -75.09 -50.77 15.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.435 HD23 ' N ' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -60.72 -56.22 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.597 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 6.2 m -53.56 -42.98 52.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 1.5 tmtp? -60.2 -35.0 74.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 2.9 ttpp -74.59 -28.53 60.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.438 ' HA ' ' CG2' ' A' ' 19' ' ' VAL . 78.6 t -63.54 -56.99 13.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.59 -34.15 68.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.502 ' O ' ' CB ' ' A' ' 80' ' ' GLU . . . -63.34 -32.29 73.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.402 ' HA ' ' HB3' ' A' ' 80' ' ' GLU . 0.4 OUTLIER -75.06 -40.19 44.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 35.3 m -56.97 -52.43 65.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.405 ' HG3' ' O ' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -71.01 -41.52 70.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 76' ' ' ALA . 32.8 tt0 -61.18 -19.03 61.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.456 ' O ' ' C ' ' A' ' 82' ' ' GLY . 11.1 mt -82.28 -17.77 44.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.71 47.56 0.31 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.459 1.1 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.465 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -132.2 129.86 40.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.49 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 7.0 mp0 -140.81 17.44 2.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.49 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 176.25 158.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.455 ' HA ' ' CG2' ' A' ' 37' ' ' THR . 5.0 t -105.97 84.93 2.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 108.317 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 17.8 t80 -54.9 -26.74 37.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.446 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 20.9 t -60.05 -15.47 23.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.037 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -57.11 -21.79 34.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -112.21 -11.29 13.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.446 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 5.1 t80 -95.06 106.94 18.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.427 1.08 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.1 p . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.008 -0.368 . . . . 0.0 110.008 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.0 mp0 -90.71 -12.35 36.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.88 -48.87 63.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.437 ' CG2' HG22 ' A' ' 77' ' ' VAL . 4.0 p -54.55 -56.49 10.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.483 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -48.96 -34.64 13.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.514 ' O ' ' CB ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -73.09 -34.01 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.01 -33.3 75.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.471 HG21 ' CG1' ' A' ' 77' ' ' VAL . 0.0 OUTLIER -94.19 -21.94 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.6 tt0 -100.23 4.8 44.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 21' ' ' ILE . . . -79.35 2.05 22.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 122.72 4.73 8.66 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.54 ' CG2' ' CB ' ' A' ' 48' ' ' ALA . 55.5 m -61.7 -44.3 97.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 0.79 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.466 HD11 ' CG1' ' A' ' 23' ' ' ILE . 0.4 OUTLIER -121.8 173.9 7.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.655 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -134.31 144.72 48.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.6 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.5 OUTLIER -143.86 137.12 27.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.282 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.503 ' HB2' ' CG2' ' A' ' 37' ' ' THR . 0.1 OUTLIER -57.11 115.39 2.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 108.314 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.3 pm0 -79.88 5.28 14.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.654 ' CG2' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.81 -8.91 10.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.654 ' CE1' ' CG2' ' A' ' 33' ' ' VAL . 0.0 OUTLIER -131.88 106.52 8.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.596 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -71.79 120.47 17.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.87 -9.79 37.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.503 ' CG2' ' HB2' ' A' ' 31' ' ' CYS . 0.5 OUTLIER -95.46 131.67 41.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.535 0.785 . . . . 0.0 110.39 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.6 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 26.2 m-85 -144.41 169.0 18.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.655 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 32.2 p90 -174.29 114.38 0.19 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 111.028 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.472 ' O ' ' N ' ' A' ' 42' ' ' SER . 24.9 m -92.87 149.14 21.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 110.011 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -39.66 97.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.472 ' N ' ' O ' ' A' ' 40' ' ' SER . 40.3 t -71.6 140.06 49.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.27 -28.77 9.87 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -146.25 82.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 0.738 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -73.52 -32.22 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 61.4 m -69.07 -28.63 66.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.499 ' O ' ' CD2' ' A' ' 51' ' ' LEU . 16.6 tt0 -58.76 -33.04 69.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.3 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.54 ' CB ' ' CG2' ' A' ' 27' ' ' THR . . . -61.55 -45.96 91.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.429 ' HG2' ' N ' ' A' ' 50' ' ' GLU . 0.5 OUTLIER -63.67 -41.5 98.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -59.04 -59.6 5.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.499 ' CD2' ' O ' ' A' ' 47' ' ' GLU . 1.2 pp -61.84 -26.46 68.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -67.75 -48.0 67.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.518 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 0.0 OUTLIER -63.7 -34.65 78.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.436 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 6.5 tt0 -69.26 -54.05 16.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.256 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 42.2 mmtt -55.45 -52.35 63.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.569 ' CD2' HD13 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -65.17 -37.1 86.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 9.0 tp10 -56.34 -40.42 74.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.8 tptm -89.11 17.49 5.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -104.77 -116.62 4.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 110.978 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 51.4 tt0 -124.51 93.87 4.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.74 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.421 HG12 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -145.32 94.44 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.5 t -86.7 13.96 7.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . 0.511 ' C ' ' CD1' ' A' ' 64' ' ' PHE . 1.0 OUTLIER -121.65 -42.9 2.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.511 ' CD1' ' C ' ' A' ' 63' ' ' ASN . 31.1 p90 38.6 29.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.928 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 63' ' ' ASN . 3.0 t0 -112.05 -26.62 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -91.89 23.95 3.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.476 ' CG2' ' HG3' ' A' ' 53' ' ' ARG . 7.3 p -54.62 -56.25 11.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.427 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 35.7 mp0 -49.41 -42.92 43.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -69.39 -34.29 74.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.569 HD13 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -65.99 -53.86 33.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.463 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 19.2 m -54.48 -45.54 70.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.118 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.407 ' N ' HG21 ' A' ' 71' ' ' VAL . 14.9 tttm -60.18 -37.54 80.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.495 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 0.0 OUTLIER -65.04 -33.93 77.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 55.9 t -72.59 -42.36 63.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -66.9 -34.25 68.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.09 -41.92 81.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 46.4 t -67.76 -48.73 74.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.498 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.9 OUTLIER -53.46 -41.39 66.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.498 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.87 -35.64 62.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 23.1 tt0 -64.76 -21.18 66.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.597 ' CD1' ' CD2' ' A' ' 38' ' ' TYR . 0.1 OUTLIER -84.4 -19.16 33.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.74 56.46 0.36 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.488 1.118 . . . . 0.0 111.029 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.49 ' CB ' ' HB2' ' A' ' 38' ' ' TYR . . . -141.63 129.56 21.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.43 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 10.4 pt-20 -135.27 21.82 3.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.413 1.07 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.554 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.5 OUTLIER 169.45 162.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.291 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.47 ' SG ' HG22 ' A' ' 37' ' ' THR . 28.8 t -102.86 107.21 17.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 108.301 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.4 m-30 -78.2 -28.82 48.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.555 ' OG ' ' CD2' ' A' ' 34' ' ' HIS . 42.7 p -65.22 -15.65 62.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER -58.73 -28.55 65.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 108.283 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 45.6 t0 -94.33 -10.49 32.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -92.87 120.02 32.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 5.8 p30 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 69.7 mm-40 -94.06 -39.94 10.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.311 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.16 -30.28 71.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.513 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -76.44 -50.46 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.525 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 1.7 m-30 -61.11 -33.82 73.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.49 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -76.0 -41.09 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.93 -34.49 78.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.469 HG12 ' CG1' ' A' ' 77' ' ' VAL . 2.3 pp -87.3 -23.81 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.525 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 43.7 tt0 -96.83 0.69 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -80.32 4.14 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.244 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 118.2 32.56 1.36 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.504 HG23 ' CB ' ' A' ' 48' ' ' ALA . 5.2 m -93.14 -48.97 6.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 0.785 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -122.12 174.99 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.248 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.595 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.36 139.96 52.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.594 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.5 pp20? -139.89 131.83 27.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.32 139.07 57.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.1 mm-40 -102.83 20.04 18.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.677 ' CG2' ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -105.63 -35.59 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.677 ' CE1' ' CG2' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -136.71 116.63 13.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 0.0 109.58 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -70.31 145.0 51.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.327 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.27 -32.25 7.36 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.446 ' HB ' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -85.13 124.47 31.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 0.793 . . . . 0.0 110.417 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.594 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 10.9 m-85 -138.67 170.75 15.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 111.053 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.595 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 33.6 p90 -173.83 116.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.492 ' O ' ' N ' ' A' ' 42' ' ' SER . 21.2 p -90.37 149.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.027 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.413 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.68 96.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.492 ' N ' ' O ' ' A' ' 40' ' ' SER . 48.1 t -71.56 139.09 49.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.979 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -27.98 12.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.446 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 10.4 m-20 -145.18 83.01 1.67 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 0.766 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -72.05 -39.0 65.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.3 p -69.02 -28.54 66.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.042 179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.446 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 4.9 tt0 -58.83 -32.66 69.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.292 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.523 ' HA ' ' CD2' ' A' ' 51' ' ' LEU . . . -67.25 -30.68 70.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.493 ' OE1' ' CG2' ' A' ' 75' ' ' VAL . 3.1 mp0 -74.54 -43.16 57.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.516 ' HG3' ' N ' ' A' ' 51' ' ' LEU . 0.1 OUTLIER -62.68 -42.76 99.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.523 ' CD2' ' HA ' ' A' ' 48' ' ' ALA . 4.6 pp -71.75 -33.31 68.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -71.55 -34.65 70.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.346 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.533 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 0.0 OUTLIER -66.51 -44.75 81.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.424 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 0.3 OUTLIER -76.99 -32.95 57.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.467 ' HE2' ' CA ' ' A' ' 55' ' ' LYS . 1.2 mmmm -61.46 -54.42 43.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.675 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -71.58 -38.05 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.981 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.591 ' HG2' ' CZ ' ' A' ' 56' ' ' PHE . 19.9 mm-40 -54.91 -38.28 67.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.9 tptt -118.24 18.34 13.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 55' ' ' LYS . . . -105.65 -126.54 5.73 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.49 1.119 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 23.4 mt-10 -127.08 121.07 30.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 0.0 110.26 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.432 ' O ' ' C ' ' A' ' 62' ' ' SER . 5.9 m -125.75 116.53 46.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.432 ' C ' ' O ' ' A' ' 61' ' ' VAL . 4.3 m -36.62 -72.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.075 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 63.2 m-80 -117.23 -57.62 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.569 ' CD1' ' N ' ' A' ' 65' ' ' ASP . 0.9 OUTLIER 178.16 178.23 0.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.569 ' N ' ' CD1' ' A' ' 64' ' ' PHE . 1.7 m-20 172.44 116.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.423 ' HB3' ' CB ' ' A' ' 69' ' ' GLU . 13.7 t70 -40.87 148.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.46 ' CG2' ' HG3' ' A' ' 53' ' ' ARG . 0.8 OUTLIER -66.9 -42.45 88.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.485 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 0.7 OUTLIER -70.76 -29.17 65.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.34 179.941 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.423 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 33.7 tt0 -73.43 -49.04 29.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.673 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -60.96 -55.0 38.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.533 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 33.2 m -49.97 -50.24 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 27.6 tptt -57.75 -33.82 68.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.532 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 33.8 mttp -75.88 -29.02 58.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.467 ' CG1' HG21 ' A' ' 27' ' ' THR . 82.5 t -72.72 -46.12 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.493 ' CG2' ' OE1' ' A' ' 49' ' ' GLU . 0.5 OUTLIER -66.91 -35.5 74.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -65.77 -44.04 87.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.532 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 79.7 t -65.85 -48.73 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.469 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 1.6 p -58.91 -40.54 84.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.323 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.469 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.8 tp10 -74.56 -28.78 61.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.277 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 23.0 tt0 -76.28 -20.64 57.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 110.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.441 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.6 mt -84.21 -18.08 37.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.441 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.11 47.11 0.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 111.009 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.459 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -124.14 134.09 53.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 0.778 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.49 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 4.0 mp0 -143.55 17.23 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.49 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 2.4 pp20? 162.75 150.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.446 ' CB ' ' HB ' ' A' ' 37' ' ' THR . 24.4 p -107.35 127.92 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' PHE . 11.5 t80 -88.36 -9.82 51.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.4 t -63.79 -41.13 97.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.022 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.6 m -60.82 -16.79 44.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.343 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -112.68 -10.65 13.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' PHE . 39.5 t80 -80.3 132.78 35.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.974 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 68.8 m-20 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.977 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.0 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.043 -0.354 . . . . 0.0 110.043 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -105.15 154.23 20.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.48 -51.03 58.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 7.9 p -55.41 -54.71 22.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 2.6 m-30 -52.1 -28.43 17.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.527 HG23 ' CZ ' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -71.23 -53.69 20.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.481 ' CB ' ' HB3' ' A' ' 52' ' ' ALA . . . -49.37 -47.92 47.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.2 pt -67.17 -34.92 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 109.313 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 27.3 mt-10 -70.93 -17.47 62.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.475 ' CB ' ' HG3' ' A' ' 55' ' ' LYS . . . -65.17 -27.14 68.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 132.26 34.25 0.37 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 110.967 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.473 HG22 ' CB ' ' A' ' 48' ' ' ALA . 0.4 OUTLIER -97.32 -28.62 13.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 110.401 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.489 HD21 ' CB ' ' A' ' 40' ' ' SER . 14.2 mt -121.34 169.47 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.618 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -147.67 137.35 22.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.63 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -149.57 143.69 25.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.33 134.37 55.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 108.276 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -91.95 -1.76 57.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.617 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.9 -8.69 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.617 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -125.05 98.93 5.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.602 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.86 120.71 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.04 -26.58 13.52 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.488 1.118 . . . . 0.0 110.983 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.429 ' CG2' ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.58 126.54 34.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 0.752 . . . . 0.0 110.43 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.63 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 33.5 m-85 -141.16 177.48 8.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.988 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 33.8 p90 -172.43 120.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.489 ' CB ' HD21 ' A' ' 28' ' ' LEU . 50.8 m -90.04 145.27 25.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.66 98.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.278 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' SER . 0.8 OUTLIER -70.59 138.28 50.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.993 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.89 -28.37 11.39 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.549 1.156 . . . . 0.0 110.98 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -145.69 83.83 1.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.423 ' CD1' ' SG ' ' A' ' 78' ' ' CYS . 1.7 mm -71.09 -29.82 38.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.342 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.453 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.3 m -72.16 -25.77 61.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 45.9 tt0 -58.79 -27.59 65.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 110.275 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.473 ' CB ' HG22 ' A' ' 27' ' ' THR . . . -62.79 -49.98 72.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.453 ' CG ' ' O ' ' A' ' 46' ' ' SER . 4.5 pt-20 -69.27 -29.97 67.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 34.0 tt0 -61.96 -52.57 63.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 1.9 mt -70.69 -26.77 63.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.56 ' CB ' ' CG2' ' A' ' 74' ' ' VAL . . . -66.08 -56.62 10.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.478 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 18.2 ptt180 -60.7 -40.32 91.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.478 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 8.4 tt0 -62.21 -55.08 32.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.341 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.475 ' HG3' ' CB ' ' A' ' 25' ' ' ALA . 9.6 mmmm -55.65 -53.14 60.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.707 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 0.1 OUTLIER -63.86 -29.76 70.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 41.2 mt-10 -69.12 -29.11 67.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.5 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER -82.18 4.17 24.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -159.87 92.66 0.12 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.507 1.129 . . . . 0.0 111.038 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 65.4 tt0 -54.0 121.89 8.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 0.0 110.318 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.6 ' CG1' ' CD1' ' A' ' 56' ' ' PHE . 3.3 m -83.29 174.29 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 22.2 m -90.34 -28.9 18.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.998 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -97.15 20.65 11.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.407 ' N ' HG23 ' A' ' 61' ' ' VAL . 2.8 t80 -49.53 101.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 12.7 t0 -90.26 -64.87 1.07 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -169.95 151.77 4.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.441 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 20.1 t -59.01 -57.66 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.493 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.2 tt0 -48.7 -31.78 7.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.29 -50.21 19.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.266 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.707 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -57.95 -54.49 46.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.493 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 3.4 m -58.44 -39.98 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.423 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 19.9 tptp -67.09 -31.7 72.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 7.6 mmmm -73.61 -29.59 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.56 ' CG2' ' CB ' ' A' ' 52' ' ' ALA . 87.6 t -70.83 -56.75 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 3.3 m -59.29 -34.98 55.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -61.53 -49.52 76.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -68.15 -34.3 65.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.482 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.0 OUTLIER -57.1 -47.92 79.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 108.268 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.482 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.18 -35.23 63.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -66.98 -18.98 65.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.162 . . . . 0.0 110.285 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.466 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.5 tp -82.69 -19.86 37.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.96 39.67 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.471 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -127.52 135.23 50.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.8 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.426 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.5 OUTLIER -147.28 21.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.47 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.7 tt0 172.92 151.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.513 ' SG ' ' OG ' ' A' ' 88' ' ' SER . 43.8 t -105.93 80.4 1.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 108.318 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 24.2 t80 -57.95 -29.48 65.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.513 ' OG ' ' SG ' ' A' ' 86' ' ' CYS . 24.7 p -59.67 -13.22 8.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.044 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.47 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.2 m -54.86 -40.49 69.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 22.8 t0 -87.65 -11.05 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.432 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 42.5 t80 -84.06 121.54 27.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.977 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.4 p . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.966 -0.383 . . . . 0.0 109.966 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -104.2 -12.23 16.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.464 ' CB ' ' HA ' ' A' ' 63' ' ' ASN . . . -51.85 -51.72 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.457 ' CG2' ' HB3' ' A' ' 73' ' ' LYS . 4.5 p -54.62 -56.62 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.519 ' HA ' ' CG2' ' A' ' 23' ' ' ILE . 0.8 OUTLIER -49.33 -31.41 9.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.422 ' HA ' ' CG ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -75.74 -32.8 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 19' ' ' VAL . . . -70.78 -45.94 63.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.519 ' CG2' ' HA ' ' A' ' 20' ' ' TYR . 0.0 OUTLIER -68.67 -32.97 57.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 0.7 OUTLIER -86.13 -14.51 43.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.279 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.41 ' HB1' ' O ' ' A' ' 21' ' ' ILE . . . -55.11 -27.28 44.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.405 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 143.1 39.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.56 1.162 . . . . 0.0 110.971 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.525 ' CG2' ' CB ' ' A' ' 48' ' ' ALA . 2.2 m -95.31 -48.23 5.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 0.78 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.513 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -121.89 175.56 6.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.683 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.32 151.8 51.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.63 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.3 OUTLIER -150.92 142.93 23.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.19 125.18 21.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 108.272 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -85.02 -1.09 56.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.634 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.5 -8.88 10.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.634 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -127.71 98.29 5.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 109.631 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -71.85 123.48 22.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.27 -22.69 22.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.533 1.145 . . . . 0.0 111.046 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.429 ' O ' ' HB2' ' A' ' 30' ' ' GLU . 0.0 OUTLIER -92.29 129.62 38.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 110.378 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.63 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 46.2 m-85 -139.54 175.12 9.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 111.038 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.683 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 27.5 p90 -173.13 113.68 0.24 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.522 ' O ' ' N ' ' A' ' 42' ' ' SER . 78.4 p -93.14 152.82 19.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.41 93.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.522 ' N ' ' O ' ' A' ' 40' ' ' SER . 98.3 p -72.22 138.47 47.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.036 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.82 -30.56 8.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.543 1.152 . . . . 0.0 111.039 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -147.65 81.75 1.51 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.1 pt -73.58 -30.46 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 24.4 p -60.11 -35.36 75.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 110.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 25.9 tt0 -59.23 -32.22 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.525 ' CB ' ' CG2' ' A' ' 27' ' ' THR . . . -68.38 -46.54 69.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.487 ' OE1' ' N ' ' A' ' 75' ' ' VAL . 4.5 mm-40 -57.74 -55.18 38.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.338 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 86.5 mt-10 -64.75 -36.85 85.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.285 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.596 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 0.7 OUTLIER -60.68 -43.28 97.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.27 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.416 ' N ' HD23 ' A' ' 51' ' ' LEU . . . -69.81 -41.6 74.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.534 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -51.45 -47.96 62.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.534 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 10.7 pt-20 -77.71 -33.38 53.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.245 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -55.98 -51.97 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.682 ' CD1' ' N ' ' A' ' 57' ' ' GLU . 0.2 OUTLIER -70.95 -43.1 68.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.682 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -69.79 -13.01 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.475 ' CG ' ' O ' ' A' ' 54' ' ' GLU . 36.5 mtpt -81.92 -15.65 53.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -143.0 -113.73 0.96 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.507 1.13 . . . . 0.0 110.981 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -123.32 162.55 22.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 0.716 . . . . 0.0 110.294 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.412 ' CG1' ' ND2' ' A' ' 63' ' ' ASN . 4.4 p -153.56 132.78 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.437 ' C ' ' N ' ' A' ' 64' ' ' PHE . 67.9 m -94.83 -18.82 20.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.014 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . 0.465 ' ND2' ' N ' ' A' ' 64' ' ' PHE . 0.1 OUTLIER -40.48 -30.24 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.465 ' N ' ' ND2' ' A' ' 63' ' ' ASN . 10.4 t80 47.71 49.7 16.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 111.013 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.412 ' CB ' ' HB3' ' A' ' 69' ' ' GLU . 11.1 m-20 -144.24 162.78 35.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -57.97 149.72 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.6 p -50.15 -36.47 12.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.485 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -66.18 -31.28 72.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.476 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 10.2 tp10 -73.21 -38.21 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.604 ' CD1' ' CD2' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -68.34 -53.68 22.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.485 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 27.1 m -53.29 -53.78 21.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.423 ' O ' HG13 ' A' ' 75' ' ' VAL . 9.9 ptpt -57.84 -31.54 66.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.476 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 22.1 mmtp -75.24 -31.03 60.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 47.7 t -74.19 -40.0 50.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . 0.487 ' N ' ' OE1' ' A' ' 49' ' ' GLU . 0.7 OUTLIER -71.72 -33.65 49.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.21 -49.73 68.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.466 HG11 ' CG2' ' A' ' 23' ' ' ILE . 12.9 p -66.98 -48.46 79.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.44 ' SG ' ' CB ' ' A' ' 40' ' ' SER . 8.2 t -52.67 -50.28 63.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -69.79 -30.51 68.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 56.5 tt0 -69.67 -21.02 63.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.472 HD12 ' CG ' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -84.2 -19.76 33.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.62 39.59 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 81' ' ' LEU . . . -111.93 136.65 50.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.771 . . . . 0.0 109.248 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.423 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 48.8 mt-10 -140.79 19.31 2.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.59 ' OE1' ' CE1' ' A' ' 87' ' ' PHE . 7.0 pt-20 167.94 158.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.439 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 4.6 t -103.54 85.7 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 108.291 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . 0.59 ' CE1' ' OE1' ' A' ' 85' ' ' GLU . 70.4 m-85 -55.63 -27.26 48.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.504 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 49.6 m -59.21 -15.46 15.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.17 -39.34 72.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 108.319 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.4 24.25 7.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.504 ' CB ' ' O ' ' A' ' 88' ' ' SER . 5.6 t80 -67.55 125.58 26.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.1 p . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -113.58 9.71 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.85 -51.27 57.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.489 ' CG2' HG21 ' A' ' 77' ' ' VAL . 7.1 p -57.37 -55.67 19.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.514 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 1.8 m-30 -51.34 -26.56 7.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.493 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.8 OUTLIER -75.91 -49.82 24.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.87 -44.93 86.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.477 ' CG2' ' HA ' ' A' ' 74' ' ' VAL . 2.2 pp -72.13 -29.64 33.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 41.0 tt0 -89.1 -1.73 58.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -67.95 -8.3 35.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.22 -1.21 5.34 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.465 HG22 ' CB ' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -56.51 -43.04 79.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.371 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.458 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -130.66 174.79 9.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.654 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.76 142.95 51.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.616 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -145.45 147.99 32.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 75.2 m -80.28 138.63 36.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 108.337 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -106.32 18.68 21.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.592 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -107.39 -34.49 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.592 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -137.99 97.29 3.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.637 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -55.09 143.09 28.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.256 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 112.37 -32.87 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.519 ' CG2' ' SG ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -87.35 115.98 25.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 0.748 . . . . 0.0 110.411 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.616 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 14.5 m-85 -139.01 172.98 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.654 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 28.5 p90 -177.01 112.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.52 ' O ' ' N ' ' A' ' 42' ' ' SER . 60.7 p -83.56 153.5 24.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 40' ' ' SER . 6.6 p30 -39.85 94.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.52 ' N ' ' O ' ' A' ' 40' ' ' SER . 79.2 p -72.1 137.05 46.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.046 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.9 -27.92 11.3 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 110.971 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -145.33 83.9 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.67 -29.98 36.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.486 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 18.5 m -70.2 -25.17 63.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 17.7 tt0 -67.15 -26.35 66.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.271 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.465 ' CB ' HG22 ' A' ' 27' ' ' THR . . . -68.22 -50.54 53.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 46' ' ' SER . 17.9 pt-20 -62.05 -43.01 99.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.336 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 31.5 tt0 -72.33 -34.68 68.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.57 ' C ' ' CD2' ' A' ' 51' ' ' LEU . 1.6 tt -66.61 -45.1 80.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.509 ' O ' ' CB ' ' A' ' 56' ' ' PHE . . . -64.49 -41.16 96.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.452 ' HG3' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -68.05 -27.03 66.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 110.269 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.452 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 12.3 tt0 -70.33 -54.71 11.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.439 ' HD2' ' CE ' ' A' ' 58' ' ' LYS . 4.5 tptm -70.1 -34.68 73.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.594 ' CD2' HD12 ' A' ' 70' ' ' LEU . 1.8 t80 -69.14 -34.37 74.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.971 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -73.71 -39.54 64.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.439 ' CE ' ' HD2' ' A' ' 55' ' ' LYS . 1.6 pttp -81.53 3.33 25.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -145.0 81.76 0.21 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -54.15 135.99 42.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 0.78 . . . . 0.0 110.291 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.469 ' CG1' ' HB3' ' A' ' 64' ' ' PHE . 7.1 p -122.63 165.98 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 13.6 m -117.59 19.96 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 110.068 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . 0.453 ' N ' HD21 ' A' ' 63' ' ' ASN . 1.8 m-80 -121.14 16.76 11.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.469 ' HB3' ' CG1' ' A' ' 61' ' ' VAL . 3.1 p90 -114.26 157.84 22.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 110.958 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 17.1 m-20 -113.39 -35.39 5.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.94 146.1 18.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.36 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.506 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 14.6 p -67.65 -51.02 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.248 -179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.51 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 61.8 mt-10 -60.23 -32.38 71.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -74.2 -45.11 50.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.594 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -61.31 -55.9 26.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.51 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 3.6 m -52.17 -46.06 43.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -58.98 -35.91 73.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.513 ' O ' ' CG2' ' A' ' 77' ' ' VAL . 29.5 mmtt -73.28 -29.03 62.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.477 ' HA ' ' CG2' ' A' ' 23' ' ' ILE . 92.1 t -64.91 -51.37 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 6.2 p -63.67 -39.06 83.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -60.87 -40.24 92.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.513 ' CG2' ' O ' ' A' ' 73' ' ' LYS . 90.5 t -67.34 -49.27 73.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.5 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -55.3 -42.64 73.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 108.311 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . 0.5 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 26.4 tt0 -75.74 -29.17 58.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.422 ' N ' ' O ' ' A' ' 76' ' ' ALA . 43.4 tt0 -75.63 -19.98 58.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 83' ' ' ALA . 12.4 mt -83.39 -15.85 48.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 35.56 34.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.521 1.138 . . . . 0.0 110.979 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . 0.478 ' C ' ' HA ' ' A' ' 39' ' ' PHE . . . -115.95 130.94 57.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 0.787 . . . . 0.0 109.314 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.471 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.1 pm0 -147.76 30.53 0.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 0.0 110.31 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.511 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 1.0 OUTLIER 163.3 154.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.519 ' SG ' ' CG2' ' A' ' 37' ' ' THR . 22.4 t -106.21 128.91 54.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 108.297 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' PHE . . . . . 0.449 ' CG ' ' N ' ' A' ' 88' ' ' SER . 3.2 p90 -88.78 -35.81 16.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 87' ' ' PHE . 50.9 m -64.12 -37.38 87.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.027 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.3 m -64.13 -16.87 62.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 108.318 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -106.52 -9.48 16.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.497 ' CE2' ' O ' ' A' ' 92' ' ' ASP . 89.8 t80 -87.06 156.07 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 111.022 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . 0.497 ' O ' ' CE2' ' A' ' 91' ' ' PHE . 1.6 p30 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.248 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.869 ' O ' HG23 ' A' ' 23' ' ' ILE . 33.8 m -66.71 -55.46 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.566 ' N ' HG23 ' A' ' 19' ' ' VAL . 2.2 m-30 -51.63 -33.8 34.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -46.66 39.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.881 ' HB2' HD11 ' A' ' 70' ' ' LEU . . . -57.26 -34.79 68.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.869 HG23 ' O ' ' A' ' 19' ' ' VAL . 1.4 pt -85.94 -33.82 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.504 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.2 mm-40 -75.43 -8.57 57.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.421 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -72.22 -16.19 61.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.338 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 133.64 46.31 0.11 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.962 HG22 HD23 ' A' ' 28' ' ' LEU . 15.7 m -94.83 -50.16 5.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 0.0 110.432 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.962 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -129.04 172.08 11.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.76 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.32 147.47 50.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.54 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 2.6 pp20? -144.37 140.99 29.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.734 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.42 120.9 8.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.294 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -79.4 -1.94 39.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.768 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.768 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -130.17 98.16 4.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.611 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.6 tp10 -71.64 123.37 22.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.54 -26.71 12.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.499 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.28 118.28 28.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 0.76 . . . . 0.0 110.379 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.778 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.1 m-85 -128.0 175.67 8.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 111.012 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.76 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 36.0 p90 -173.43 110.97 0.19 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 111.046 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.481 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 34.8 p -84.21 147.45 27.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -40.47 97.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 55.8 p -70.75 137.91 50.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.976 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.48 -27.7 11.09 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -145.19 81.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -33.63 42.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.9 t -67.87 -28.67 67.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -59.04 -32.09 69.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.95 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -62.66 -41.27 98.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.451 ' CG ' ' HB ' ' A' ' 71' ' ' VAL . 0.2 OUTLIER -68.06 -53.17 27.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.446 ' N ' ' CD ' ' A' ' 49' ' ' GLU . 88.1 mt-10 -52.82 -50.36 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.263 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 1.039 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -59.68 -40.84 89.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.706 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -62.83 -38.53 91.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -71.75 -27.88 63.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 58' ' ' LYS . 37.6 tt0 -72.79 -48.31 39.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.127 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.421 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 0.1 OUTLIER -69.58 -50.46 44.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.956 ' CD2' HD13 ' A' ' 70' ' ' LEU . 1.2 t80 -55.24 -51.47 66.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.443 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 18.1 pt-20 -67.01 -29.08 68.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 54' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.927 ' O ' HG22 ' A' ' 71' ' ' VAL . 15.1 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.524 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -48.74 -32.06 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 53.5 mm-40 -74.46 -49.69 21.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 1.021 ' O ' HG23 ' A' ' 74' ' ' VAL . 5.7 tt -57.61 -55.98 27.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.927 HG22 ' O ' ' A' ' 67' ' ' VAL . 2.9 m -50.49 -51.1 19.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.576 ' O ' HG12 ' A' ' 75' ' ' VAL . 0.0 OUTLIER -56.99 -40.39 76.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.869 ' O ' HG22 ' A' ' 77' ' ' VAL . 0.2 OUTLIER -75.48 -22.52 57.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 1.021 HG23 ' O ' ' A' ' 70' ' ' LEU . 94.9 t -73.45 -40.69 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.576 HG12 ' O ' ' A' ' 72' ' ' LYS . 9.5 p -74.78 -33.31 30.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.433 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -68.21 -54.36 18.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.869 HG22 ' O ' ' A' ' 73' ' ' LYS . 17.2 m -57.18 -50.54 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.493 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.8 OUTLIER -53.38 -41.23 65.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.493 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.5 tp10 -74.78 -28.01 60.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 76' ' ' ALA . 73.9 tt0 -72.68 -20.67 61.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.534 HD13 ' CD2' ' A' ' 38' ' ' TYR . 12.3 mt -83.2 -19.09 37.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.458 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.07 46.06 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.778 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -118.24 133.7 55.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 0.758 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.473 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.7 OUTLIER -141.54 14.48 2.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.251 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.473 ' HB2' ' O ' ' A' ' 84' ' ' GLU . 40.0 tt0 174.53 157.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.433 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 5.7 t -103.56 85.57 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 108.34 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 52.3 m-85 -56.6 -23.21 39.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.499 ' H ' HG21 ' A' ' 37' ' ' THR . 23.2 t -63.92 -15.37 58.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.056 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 179.984 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.419 ' O ' ' CB ' ' A' ' 22' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.785 ' O ' HG23 ' A' ' 23' ' ' ILE . 10.5 p -72.88 -46.28 53.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.0 m-30 -67.35 -36.05 80.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.449 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -75.65 -41.58 41.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.523 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -67.22 -37.56 83.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.917 HG22 HG13 ' A' ' 74' ' ' VAL . 1.9 pp -81.59 -21.35 10.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.533 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 26.3 tt0 -96.62 -7.94 32.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 55' ' ' LYS . . . -65.42 -27.29 68.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.478 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 147.93 42.55 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.738 HG23 ' CA ' ' A' ' 48' ' ' ALA . 1.9 m -95.75 -49.71 5.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.77 . . . . 0.0 110.402 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.753 HD22 ' SG ' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -126.81 175.99 7.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.827 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.42 158.29 38.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 5.5 pm0 -153.76 143.14 21.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.719 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.71 120.74 8.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -80.44 -0.75 38.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.795 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.6 -9.41 10.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.795 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -130.36 102.16 6.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.588 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -73.7 131.35 41.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.319 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 106.3 -32.54 7.23 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.416 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -82.17 133.78 35.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 0.72 . . . . 0.0 110.345 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.751 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 24.4 m-85 -141.75 174.44 10.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 111.047 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.827 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 35.1 p90 -173.55 113.85 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.474 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 78.5 p -89.87 149.59 22.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -40.32 97.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.1 p -71.87 138.41 48.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.22 -26.31 17.31 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 35.6 m-20 -143.07 85.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 mm -70.27 -26.18 28.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.26 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -71.25 -28.66 64.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -58.98 -27.51 65.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.738 ' CA ' HG23 ' A' ' 27' ' ' THR . . . -67.36 -49.59 63.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.446 ' O ' HG12 ' A' ' 71' ' ' VAL . 1.7 pt-20 -59.13 -41.66 88.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.421 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.7 OUTLIER -69.95 -36.93 75.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.478 HD13 ' O ' ' A' ' 26' ' ' GLY . 13.0 mt -57.94 -52.6 64.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.893 ' CB ' HG21 ' A' ' 74' ' ' VAL . . . -65.37 -35.91 82.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 16.1 ttm180 -53.92 -46.51 71.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 58' ' ' LYS . 1.7 tp10 -77.9 -45.29 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -49.0 -53.68 18.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.813 ' CD2' HD22 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.66 -41.57 65.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.565 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 25.6 tt0 -63.39 -12.02 27.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 54' ' ' GLU . 12.3 tttp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.571 HG23 ' CE2' ' A' ' 56' ' ' PHE . 2.0 p . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.478 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 19.3 mm-40 -67.38 -28.92 68.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -72.69 -44.41 61.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.813 HD22 ' CD2' ' A' ' 56' ' ' PHE . 5.5 tt -62.55 -54.49 39.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.494 HG22 ' O ' ' A' ' 67' ' ' VAL . 27.9 m -53.42 -45.77 57.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -58.25 -38.46 76.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -71.07 -28.68 64.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.917 HG13 HG22 ' A' ' 23' ' ' ILE . 85.4 t -68.72 -53.02 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 12.8 p -62.78 -34.25 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.05 -55.01 40.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.585 HG11 HG12 ' A' ' 23' ' ' ILE . 0.9 OUTLIER -62.33 -36.03 72.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.753 ' SG ' HD22 ' A' ' 28' ' ' LEU . 9.9 m -55.86 -50.51 70.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 108.331 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -72.9 -29.31 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.145 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -70.6 -21.57 62.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.469 HD12 HD11 ' A' ' 28' ' ' LEU . 9.7 mt -85.82 -18.84 31.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.84 48.51 0.37 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.123 . . . . 0.0 110.996 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.751 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -121.42 134.68 55.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 0.739 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.403 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 2.4 pt-20 -144.46 18.09 1.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.436 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 0.4 OUTLIER 172.2 155.5 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -101.49 88.08 3.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 108.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 37.8 t80 -55.4 -27.99 51.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.031 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.416 ' H ' HG21 ' A' ' 37' ' ' THR . 50.9 m -58.21 -15.96 11.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.044 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.284 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.425 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.519 ' CG2' HG21 ' A' ' 77' ' ' VAL . 1.0 OUTLIER -76.51 -48.36 27.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.27 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.504 ' HA ' ' CG1' ' A' ' 23' ' ' ILE . 1.7 m-85 -64.29 -31.48 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -77.22 -41.65 30.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -65.61 -44.17 87.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.981 HG22 HG13 ' A' ' 74' ' ' VAL . 2.6 pp -67.71 -34.8 69.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 4.2 pt-20 -90.34 -3.07 57.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 110.25 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.487 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -65.92 -10.36 38.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 149.0 -14.18 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.382 1.051 . . . . 0.0 110.995 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.572 HG23 ' CB ' ' A' ' 48' ' ' ALA . 0.7 OUTLIER -56.51 -49.88 73.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 0.753 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.666 HD11 ' CD1' ' A' ' 23' ' ' ILE . 2.9 pp -132.9 174.66 10.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 1.07 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -137.93 159.83 40.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.624 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.8 OUTLIER -150.41 141.36 22.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.716 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.83 121.11 9.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 108.319 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.6 tp10 -81.01 -1.42 43.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.763 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.36 -8.88 10.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.763 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -128.67 97.87 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -71.82 123.67 23.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.01 -26.39 12.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.52 1.138 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.482 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.17 129.51 35.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 110.39 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.837 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 33.1 m-85 -140.62 173.39 11.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 111.032 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 1.07 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 16.2 p90 -168.34 121.4 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.1 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.484 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 46.3 t -97.63 144.66 27.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -39.98 97.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 5.1 p -71.53 138.92 49.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.966 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.19 -25.18 19.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.026 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -143.35 84.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.483 ' O ' HG23 ' A' ' 75' ' ' VAL . 1.7 mm -70.24 -33.39 54.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 45.6 m -69.82 -25.83 63.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.051 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.441 ' HG3' ' CD1' ' A' ' 51' ' ' LEU . 10.9 tp10 -58.36 -26.93 63.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.572 ' CB ' HG23 ' A' ' 27' ' ' THR . . . -65.5 -49.14 70.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -64.78 -32.45 74.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.69 -57.65 5.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.514 ' O ' ' CG ' ' A' ' 55' ' ' LYS . 20.3 mt -55.21 -36.18 65.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.942 ' HB1' HG21 ' A' ' 74' ' ' VAL . . . -71.98 -38.87 69.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 35.1 ttp180 -56.7 -48.3 77.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.462 ' O ' ' N ' ' A' ' 58' ' ' LYS . 25.1 tp10 -77.59 -45.22 25.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.514 ' CG ' ' O ' ' A' ' 51' ' ' LEU . 42.1 mmtt -49.93 -53.88 23.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.773 ' CD2' HD12 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.21 -36.13 69.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.4 tp10 -71.46 -12.86 61.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.501 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 68' ' ' GLU . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.476 ' N ' ' CG2' ' A' ' 67' ' ' VAL . 2.1 tt0 -58.87 -35.54 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 30.0 tt0 -71.24 -41.86 69.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.773 HD12 ' CD2' ' A' ' 56' ' ' PHE . 1.7 tm? -60.31 -53.35 58.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.459 ' CG1' ' HG3' ' A' ' 53' ' ' ARG . 30.6 m -54.95 -46.08 76.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.409 ' HG2' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -60.08 -36.89 78.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.409 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 0.9 OUTLIER -67.32 -30.66 70.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.966 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.981 HG13 HG22 ' A' ' 23' ' ' ILE . 24.9 t -70.02 -57.56 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 109.351 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.483 HG23 ' O ' ' A' ' 45' ' ' ILE . 0.3 OUTLIER -58.22 -34.6 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -62.74 -53.81 48.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.697 ' CG1' HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -57.85 -46.06 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.604 ' SG ' HD23 ' A' ' 28' ' ' LEU . 82.2 m -52.54 -50.33 63.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -66.14 -29.09 69.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -73.5 -21.02 60.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.473 HD22 ' HA ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER -84.66 -18.01 36.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.459 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.1 58.11 0.5 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.837 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -130.28 135.53 48.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.445 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 3.9 mt-10 -140.87 20.64 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 110.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.482 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.0 OUTLIER 163.97 160.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.3 t -103.53 86.63 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 108.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 29.9 t80 -56.06 -27.74 54.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.482 ' H ' HG21 ' A' ' 37' ' ' THR . 66.0 m -58.6 -16.25 15.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.015 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.306 -179.981 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.884 ' O ' HG22 ' A' ' 23' ' ' ILE . 2.2 m -56.33 -52.18 54.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.541 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 2.4 m-30 -50.82 -40.76 56.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.418 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.4 OUTLIER -60.59 -47.11 94.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.45 ' HB2' ' CD2' ' A' ' 56' ' ' PHE . . . -60.73 -55.87 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 1.073 HG21 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -66.27 -12.22 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.541 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.3 tp10 -94.63 -24.33 17.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -52.53 -26.43 13.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.91 52.44 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.477 1.111 . . . . 0.0 111.001 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.943 HG22 HD23 ' A' ' 28' ' ' LEU . 1.8 m -94.31 -48.1 6.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.749 . . . . 0.0 110.396 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.943 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.85 175.12 6.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.744 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.15 152.55 47.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.602 ' HB3' ' CD1' ' A' ' 38' ' ' TYR . 1.3 pm0 -146.78 139.72 25.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.657 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.37 115.28 2.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.108 . . . . 0.0 108.287 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 28.4 tt0 -79.2 2.9 19.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.8 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.85 -10.26 10.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.8 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -130.36 106.33 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.614 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -73.76 120.26 19.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.62 -8.49 30.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.527 HG21 ' HB2' ' A' ' 88' ' ' SER . 71.8 p -96.49 132.35 42.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 0.772 . . . . 0.0 110.397 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.768 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 32.4 m-85 -142.51 165.15 28.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.744 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 37.6 p90 -173.2 113.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 111.043 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.477 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 41.2 p -89.17 149.08 23.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.2 OUTLIER -40.21 97.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' SER . 24.6 p -71.11 138.62 49.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.49 -26.82 13.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -143.94 83.23 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 0.781 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -71.88 -38.06 63.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 36.7 p -68.69 -28.36 66.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -58.97 -27.66 65.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.908 ' HA ' HD12 ' A' ' 51' ' ' LEU . . . -70.45 -31.02 68.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.513 ' O ' HG12 ' A' ' 71' ' ' VAL . 1.0 OUTLIER -76.26 -43.74 40.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.519 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.3 pt-20 -62.75 -47.45 83.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.953 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -72.25 -27.54 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.27 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.891 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -68.8 -44.29 73.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.515 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 2.1 ptp180 -67.64 -40.14 84.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.445 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 33.6 tp10 -65.61 -53.14 45.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -53.75 -52.32 60.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.45 ' CD2' ' HB2' ' A' ' 22' ' ' ALA . 1.5 t80 -68.03 -30.11 69.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 111.015 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 6.3 tm-20 -73.3 -20.18 60.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.254 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.2 tptt . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.988 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.47 ' CG2' ' HD3' ' A' ' 53' ' ' ARG . 7.3 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.435 ' HA ' HG22 ' A' ' 71' ' ' VAL . 31.9 mm-40 -63.63 -34.84 78.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.513 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 6.7 tp10 -74.75 -29.85 61.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.279 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.895 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.5 OUTLIER -74.04 -51.09 16.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.513 HG12 ' O ' ' A' ' 49' ' ' GLU . 29.8 m -60.38 -43.24 93.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.9 tppt? -66.44 -52.32 47.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 1.032 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -55.57 -35.33 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.895 HG23 ' O ' ' A' ' 70' ' ' LEU . 54.9 t -68.63 -57.8 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.2 t -52.62 -34.41 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.66 -40.59 88.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 1.073 HG11 HG21 ' A' ' 23' ' ' ILE . 39.8 t -68.14 -48.1 75.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 26.1 m -56.24 -51.22 68.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -66.88 -33.99 76.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.42 ' N ' ' HG3' ' A' ' 79' ' ' GLU . 14.0 tt0 -68.91 -22.34 64.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.523 HD12 HD11 ' A' ' 28' ' ' LEU . 11.3 mt -86.17 -19.31 30.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.448 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.22 52.76 0.41 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.535 1.147 . . . . 0.0 110.961 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.768 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -127.87 134.27 49.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.411 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 11.0 mp0 -142.18 17.97 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.441 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.4 tt0 173.17 158.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.43 ' SG ' HG21 ' A' ' 37' ' ' THR . 1.4 t -106.0 89.68 3.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -55.35 -29.74 58.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.527 ' HB2' HG21 ' A' ' 37' ' ' THR . 41.8 m -56.18 -16.96 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.407 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.51 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.558 HG13 ' N ' ' A' ' 20' ' ' TYR . 13.7 p -69.09 -55.21 16.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.558 ' N ' HG13 ' A' ' 19' ' ' VAL . 2.8 m-85 -49.85 -46.17 51.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.603 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 7.0 tt -69.7 -33.2 55.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 19' ' ' VAL . . . -60.06 -32.81 71.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.582 ' CG2' HG13 ' A' ' 74' ' ' VAL . 0.1 OUTLIER -100.53 -21.46 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' A' ' 20' ' ' TYR . 6.6 mt-10 -97.16 7.51 46.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.603 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -77.49 -5.66 50.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.57 -16.13 1.44 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.51 HG22 ' O ' ' A' ' 23' ' ' ILE . 0.3 OUTLIER -64.06 -32.63 74.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 0.747 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.544 ' HG ' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -121.73 142.46 50.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.801 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.78 139.45 52.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.545 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 1.2 pp20? -140.37 144.16 36.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.729 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -58.61 123.08 15.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -80.26 -2.73 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.771 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.84 -8.31 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.771 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -129.73 98.2 4.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.611 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.419 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 pt-20 -71.88 122.79 21.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.86 -25.33 17.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.462 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.76 115.77 27.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 0.76 . . . . 0.0 110.408 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.822 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.3 m-85 -126.53 175.44 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.801 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 18.5 p90 -172.17 118.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.544 ' CB ' ' HG ' ' A' ' 28' ' ' LEU . 18.1 p -93.12 152.45 19.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -49.12 95.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.428 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.5 t -70.35 139.64 52.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.5 -26.92 12.12 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 29.0 t0 -144.63 83.69 1.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 0.797 . . . . 0.0 109.336 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.525 HD13 ' SG ' ' A' ' 78' ' ' CYS . 0.8 OUTLIER -71.7 -31.62 42.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.083 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.473 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 71.5 m -61.32 -24.51 66.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.598 ' CG ' HD12 ' A' ' 51' ' ' LEU . 1.8 tt0 -58.19 -24.6 59.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -63.21 -50.33 70.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.473 ' CG ' ' O ' ' A' ' 46' ' ' SER . 8.9 pt-20 -70.03 -37.59 75.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.422 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 4.0 mm-40 -59.93 -59.17 5.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.138 . . . . 0.0 110.288 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.598 HD12 ' CG ' ' A' ' 47' ' ' GLU . 12.9 mt -58.65 -37.91 76.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.976 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -65.96 -34.3 77.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.711 ' HG3' HG11 ' A' ' 71' ' ' VAL . 27.0 mtp85 -65.43 -43.9 89.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.334 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 61.2 tt0 -72.07 -55.41 7.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.419 ' HD2' ' N ' ' A' ' 55' ' ' LYS . 0.3 OUTLIER -52.43 -52.52 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.873 ' CD2' HD12 ' A' ' 70' ' ' LEU . 24.4 t80 -65.99 -31.34 72.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.491 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 1.9 tm-20 -67.13 -29.16 68.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.8 mtpm? . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.3 -179.977 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 21.4 t . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.422 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 10.9 pt-20 -48.72 -41.31 31.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.41 ' N ' ' CG ' ' A' ' 68' ' ' GLU . 29.1 tt0 -68.66 -40.55 80.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.873 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -61.03 -53.83 52.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.711 HG11 ' HG3' ' A' ' 53' ' ' ARG . 26.0 m -56.16 -40.73 66.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -58.09 -42.07 84.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.2 mptt -68.87 -28.77 67.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.338 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.976 HG11 ' HB2' ' A' ' 52' ' ' ALA . 61.2 t -67.43 -57.33 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -60.0 -34.16 55.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.235 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -60.73 -48.33 82.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -43.71 97.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.525 ' SG ' HD13 ' A' ' 45' ' ' ILE . 7.5 t -52.07 -50.03 62.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 108.286 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 -72.73 -28.68 62.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -68.52 -20.57 64.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 5.1 mt -83.39 -17.46 42.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.21 39.35 0.08 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.822 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -113.33 132.99 55.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 2.1 mp0 -138.88 25.07 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.546 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.8 mt-10 158.97 162.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.2 t -105.98 85.7 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 108.355 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -54.98 -28.09 49.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.132 . . . . 0.0 110.986 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.462 ' H ' HG21 ' A' ' 37' ' ' THR . 69.6 m -58.65 -15.13 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 108.342 179.999 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.845 ' O ' HG23 ' A' ' 23' ' ' ILE . 13.1 p -77.31 -46.47 28.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.515 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.5 m-30 -65.23 -32.82 74.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.58 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 3.5 tp -77.64 -43.85 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.14 -34.82 78.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 1.069 HG22 HG13 ' A' ' 74' ' ' VAL . 1.8 pp -82.83 -26.58 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 29.8 tt0 -99.69 4.76 45.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -78.03 1.46 20.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.42 -9.6 3.49 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.606 HG22 HD23 ' A' ' 28' ' ' LEU . 0.5 OUTLIER -57.33 -48.76 78.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 110.396 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.606 HD23 HG22 ' A' ' 27' ' ' THR . 0.8 OUTLIER -135.79 172.1 13.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.335 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.938 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -129.34 154.34 46.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.588 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -145.11 147.95 33.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -81.13 138.62 35.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 108.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -101.84 19.26 18.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.746 HG13 ' CE1' ' A' ' 34' ' ' HIS . 1.5 p -105.92 -34.56 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.746 ' CE1' HG13 ' A' ' 33' ' ' VAL . 0.2 OUTLIER -136.35 100.64 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.6 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.6 mm-40 -59.81 138.73 57.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.96 -31.28 7.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.458 1.099 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.467 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -86.88 115.52 24.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.38 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.804 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 6.1 m-85 -131.91 175.5 9.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.938 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 30.6 p90 -172.73 112.63 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.486 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 91.7 p -87.54 152.11 22.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -40.64 96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.475 ' N ' ' O ' ' A' ' 40' ' ' SER . 32.5 t -71.97 138.61 48.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.98 -28.09 11.77 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -145.24 84.28 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -70.66 -34.84 58.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.2 p -67.86 -25.64 65.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.9 tp10 -60.28 -25.36 65.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.605 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -65.18 -50.37 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.48 ' CG ' ' O ' ' A' ' 46' ' ' SER . 6.7 pt-20 -67.85 -37.01 81.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 65.2 tt0 -63.3 -59.78 4.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.346 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.921 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -61.29 -27.39 68.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.915 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.44 -36.76 76.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.539 ' HB2' HG11 ' A' ' 71' ' ' VAL . 0.7 OUTLIER -68.78 -40.12 79.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.577 1.173 . . . . 0.0 110.354 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -72.36 -56.51 5.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.496 ' HG3' HD21 ' A' ' 51' ' ' LEU . 23.9 mmtm -53.02 -51.53 61.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.351 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.722 ' CE2' ' CD1' ' A' ' 70' ' ' LEU . 41.3 t80 -63.54 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 37.6 tp10 -74.95 -9.09 58.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 32.3 tptt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.532 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.1 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.5 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 7.1 tt0 -67.22 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 110.245 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' A' ' 72' ' ' LYS . 39.0 tp10 -72.48 -31.72 65.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.722 ' CD1' ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -74.88 -53.89 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.539 HG11 ' HB2' ' A' ' 53' ' ' ARG . 20.1 m -50.72 -48.23 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.455 ' HG2' ' O ' ' A' ' 69' ' ' GLU . 0.5 OUTLIER -61.83 -38.34 87.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 0.0 OUTLIER -70.23 -28.11 65.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 1.069 HG13 HG22 ' A' ' 23' ' ' ILE . 62.9 t -67.01 -57.25 10.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 3.1 p -61.31 -33.82 58.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -57.99 -54.41 47.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.538 HG11 HG12 ' A' ' 23' ' ' ILE . 1.0 OUTLIER -55.97 -47.98 79.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.467 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -52.44 -40.98 62.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 108.32 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.467 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 50.0 tt0 -74.77 -30.87 61.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 70.2 mt-10 -70.06 -20.83 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.141 . . . . 0.0 110.279 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.466 HD13 ' CD2' ' A' ' 38' ' ' TYR . 19.9 mt -84.33 -18.04 37.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.15 53.5 0.54 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.53 1.144 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.804 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -130.97 135.4 47.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.264 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.539 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 0.1 OUTLIER -141.93 22.71 2.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.2 OUTLIER 157.69 148.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.289 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.467 ' HA ' HG22 ' A' ' 37' ' ' THR . 29.0 p -106.21 111.92 24.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 108.321 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 54.1 p90 -68.77 -13.86 62.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.565 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.5 m -59.18 -48.4 81.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 6.5 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 108.325 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.552 ' O ' HG23 ' A' ' 23' ' ' ILE . 9.9 p -61.82 -52.06 65.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.523 ' N ' HG13 ' A' ' 19' ' ' VAL . 1.5 m-30 -50.89 -29.8 12.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.456 HD13 ' HA ' ' A' ' 21' ' ' ILE . 0.4 OUTLIER -75.16 -50.6 23.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.333 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.35 -36.87 34.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.992 HG21 HG21 ' A' ' 77' ' ' VAL . 2.2 pt -81.33 -32.25 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -72.61 -12.41 61.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.467 ' HB1' ' CE ' ' A' ' 55' ' ' LYS . . . -64.34 -13.71 51.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.461 ' O ' HD11 ' A' ' 51' ' ' LEU . . . 124.73 36.35 0.6 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.787 HG23 HD12 ' A' ' 28' ' ' LEU . 0.5 OUTLIER -94.93 -32.47 13.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 0.754 . . . . 0.0 110.426 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.787 HD12 HG23 ' A' ' 27' ' ' THR . 0.3 OUTLIER -120.94 164.07 17.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.654 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.67 133.48 50.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.604 ' CD ' ' CE2' ' A' ' 38' ' ' TYR . 5.7 pm0 -149.41 149.4 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.292 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 68.2 m -82.58 139.23 33.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 108.306 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -98.36 19.21 14.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.74 HG13 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -106.77 -33.2 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.74 ' CD2' HG13 ' A' ' 33' ' ' VAL . 5.9 p80 -134.59 97.03 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.598 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -65.1 145.8 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.64 -30.14 8.76 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.81 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -97.71 115.27 27.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 0.783 . . . . 0.0 110.381 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.618 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.4 m-85 -130.88 176.05 8.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.654 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 25.1 p90 -173.29 119.05 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.482 ' HB2' HD21 ' A' ' 28' ' ' LEU . 19.5 t -83.2 152.44 25.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.972 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.424 ' C ' ' O ' ' A' ' 40' ' ' SER . 17.1 p-10 -38.64 96.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.48 ' N ' ' O ' ' A' ' 40' ' ' SER . 3.0 t -67.1 133.04 49.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.033 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.03 -30.8 8.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.454 1.096 . . . . 0.0 111.032 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -148.32 83.34 1.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.772 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.1 pt -72.44 -29.71 32.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 41.8 m -72.66 -25.57 61.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.8 tt0 -57.56 -30.15 65.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.766 ' HA ' HD22 ' A' ' 51' ' ' LEU . . . -70.21 -36.56 74.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.778 ' HB3' HG23 ' A' ' 75' ' ' VAL . 0.3 OUTLIER -71.95 -36.71 69.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.415 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 7.5 mt-10 -72.25 -58.47 3.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 1.095 HD23 ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -58.23 -26.51 62.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 1.095 ' N ' HD23 ' A' ' 51' ' ' LEU . . . -72.57 -46.01 56.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.582 ' CB ' ' CG1' ' A' ' 71' ' ' VAL . 0.1 OUTLIER -57.61 -44.27 85.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.507 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 12.7 tt0 -76.3 -33.3 59.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.467 ' CE ' ' HB1' ' A' ' 25' ' ' ALA . 16.1 mmmt -61.1 -53.23 59.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.66 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.66 -40.78 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.996 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.596 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 68.7 tt0 -55.07 -40.88 70.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 110.315 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.271 -179.987 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.469 ' O ' HG22 ' A' ' 71' ' ' VAL . 3.0 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.471 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 28.0 mt-10 -67.17 -27.06 66.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -73.87 -47.59 37.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.67 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.0 OUTLIER -60.03 -54.09 50.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.582 ' CG1' ' CB ' ' A' ' 53' ' ' ARG . 32.1 m -53.26 -52.04 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.502 ' N ' HG23 ' A' ' 71' ' ' VAL . 21.1 tttt -54.15 -34.31 60.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.927 ' O ' HG13 ' A' ' 77' ' ' VAL . 17.1 mmmt -72.24 -29.83 64.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.945 HG13 HG22 ' A' ' 23' ' ' ILE . 60.7 t -72.25 -44.35 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.778 HG23 ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -71.74 -33.04 47.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -63.15 -47.61 81.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.992 HG21 HG21 ' A' ' 23' ' ' ILE . 5.1 m -68.48 -35.28 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.44 ' HB2' HD11 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -56.22 -50.79 70.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 108.262 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.92 -40.22 68.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -62.29 -18.95 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.548 HD12 HD22 ' A' ' 28' ' ' LEU . 10.4 mt -82.31 -14.79 54.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.83 38.53 0.06 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.618 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -121.46 128.57 52.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 0.783 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.531 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 1.4 pp20? -149.71 18.85 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.531 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 175.11 135.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.342 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.81 ' HA ' HG22 ' A' ' 37' ' ' THR . 26.5 p -107.78 89.95 3.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 108.313 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -57.99 -15.13 7.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.606 ' OG ' HG21 ' A' ' 37' ' ' THR . 0.3 OUTLIER -59.87 -32.74 70.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.975 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 108.329 -179.977 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.823 ' O ' HG22 ' A' ' 23' ' ' ILE . 6.5 p -55.2 -56.36 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.542 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 1.8 m-30 -49.1 -36.19 18.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.506 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -63.97 -52.22 59.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' HG22 ' A' ' 21' ' ' ILE . . . -53.98 -53.74 48.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.823 HG22 ' O ' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -66.55 -18.78 24.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 48.6 mt-10 -98.84 -0.35 42.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB2' ' HG2' ' A' ' 55' ' ' LYS . . . -70.36 -4.62 23.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.92 -0.17 4.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 0.0 111.041 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.685 HG23 ' HA ' ' A' ' 48' ' ' ALA . 0.9 OUTLIER -56.63 -45.18 81.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 110.393 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.751 HD11 HD11 ' A' ' 23' ' ' ILE . 3.2 pp -139.73 174.52 10.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.988 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -139.41 165.27 27.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.619 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 17.1 pm0 -161.46 146.55 13.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.483 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.8 OUTLIER -60.19 120.42 9.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 108.266 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -74.08 -1.14 18.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -106.69 -27.3 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.495 ' CD2' ' N ' ' A' ' 34' ' ' HIS . 1.4 m170 -100.53 92.67 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.612 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -68.9 119.75 13.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.087 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 108.92 -31.58 7.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.433 ' OG1' ' CB ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -83.79 130.88 34.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 110.422 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.857 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 32.9 m-85 -142.06 177.95 7.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.097 . . . . 0.0 110.995 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.988 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 34.6 p90 -167.9 113.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' SER . 4.2 p -92.66 147.47 22.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.45 ' CB ' ' OE1' ' A' ' 47' ' ' GLU . 0.8 OUTLIER -42.98 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.273 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' SER . 21.6 p -71.35 138.86 49.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 110.033 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.82 -27.44 12.06 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -144.78 83.44 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -72.11 -27.45 27.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 66.7 m -66.67 -25.68 66.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.46 ' HG3' HD12 ' A' ' 51' ' ' LEU . 1.1 pt-20 -58.2 -27.72 64.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.685 ' HA ' HG23 ' A' ' 27' ' ' THR . . . -60.78 -46.24 91.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.492 ' CG ' ' HB ' ' A' ' 75' ' ' VAL . 36.9 mt-10 -68.2 -44.44 75.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 41.9 tp10 -55.27 -58.8 6.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.46 HD12 ' HG3' ' A' ' 47' ' ' GLU . 11.5 mt -59.66 -35.05 73.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.966 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -61.81 -43.52 98.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -27.93 65.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 110.297 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 -67.97 -53.77 23.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.58 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 45.2 tptt -71.18 -37.58 72.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.482 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 3.3 t80 -61.96 -51.58 67.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.41 ' CG ' ' N ' ' A' ' 58' ' ' LYS . 8.6 pt-20 -65.3 -40.86 94.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.337 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.41 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 7.9 mtmp? . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.507 HG13 ' N ' ' A' ' 68' ' ' GLU . 11.4 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.507 ' N ' HG13 ' A' ' 67' ' ' VAL . 72.7 tt0 -58.4 -33.45 69.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.329 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.5 tp10 -71.54 -38.86 71.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.805 ' O ' HG23 ' A' ' 74' ' ' VAL . 1.1 tm? -67.12 -54.09 24.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.484 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 26.4 m -53.86 -42.95 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 27.5 tttt -62.72 -37.99 88.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 15.4 tttp -75.08 -24.71 58.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.966 HG11 ' HB2' ' A' ' 52' ' ' ALA . 70.0 t -68.21 -57.41 9.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.492 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 3.6 p -62.99 -38.02 80.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -54.05 -53.89 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.599 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -63.36 -40.58 89.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.432 ' SG ' ' CB ' ' A' ' 40' ' ' SER . 6.6 t -51.92 -50.38 61.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -74.28 -28.89 61.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 -68.13 -20.06 64.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 110.31 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 4.2 mt -82.9 -17.73 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.2 50.51 0.5 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.563 1.165 . . . . 0.0 110.982 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.857 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -138.0 130.33 29.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 56.1 mt-10 -134.96 28.37 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.567 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.4 mm-40 161.9 158.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' ND1' ' A' ' 34' ' ' HIS . 43.4 t -92.82 79.13 4.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 108.266 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 79.3 t80 -39.94 -49.02 2.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -49.85 -41.91 46.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.944 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 108.272 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.85 ' CG2' HG21 ' A' ' 77' ' ' VAL . 0.2 OUTLIER -53.93 -55.75 12.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.532 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -56.99 -26.92 60.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.464 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -71.59 -38.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.477 ' O ' ' CG2' ' A' ' 27' ' ' THR . . . -70.8 -47.03 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.771 HG22 ' HA ' ' A' ' 74' ' ' VAL . 1.5 pp -68.16 -23.25 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 86.4 mt-10 -98.45 -11.57 22.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.817 ' HB1' ' CD ' ' A' ' 55' ' ' LYS . . . -52.18 -26.77 12.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 135.98 39.86 0.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.609 ' HB ' ' HB1' ' A' ' 48' ' ' ALA . 0.2 OUTLIER -95.59 -45.03 7.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.431 0.724 . . . . 0.0 110.429 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.591 HD23 ' HB2' ' A' ' 78' ' ' CYS . 0.4 OUTLIER -122.43 174.09 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.83 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -135.44 155.17 50.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.627 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.3 pm0 -151.14 141.44 22.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.688 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.72 118.86 5.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -80.3 1.06 30.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.566 HG23 ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -107.61 -12.69 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.737 ' CD2' ' N ' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -126.66 91.82 3.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.611 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -64.91 126.88 29.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.9 -31.72 7.07 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.515 1.135 . . . . 0.0 111.041 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.411 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -85.05 135.56 33.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 0.0 110.411 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.762 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 28.4 m-85 -141.56 175.59 9.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.83 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 27.9 p90 -174.86 111.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.999 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.472 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 65.6 p -85.38 151.67 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.023 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.95 97.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.455 ' N ' ' O ' ' A' ' 40' ' ' SER . 13.3 t -71.11 136.69 48.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.06 -29.94 9.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.71 81.4 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 0.727 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -73.28 -25.24 21.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 2.4 m -72.69 -26.06 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -58.92 -37.38 76.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.609 ' HB1' ' HB ' ' A' ' 27' ' ' THR . . . -65.46 -32.4 74.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.438 ' HG3' ' CG1' ' A' ' 71' ' ' VAL . 1.0 OUTLIER -71.61 -50.41 31.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.304 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.09 -47.32 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.234 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.991 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.79 -44.36 90.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.718 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -67.05 -34.38 77.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.568 ' HA ' ' CD2' ' A' ' 56' ' ' PHE . 24.7 ttm180 -60.78 -43.44 98.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.266 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 26.8 mm-40 -77.89 -33.41 51.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.817 ' CD ' ' HB1' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -61.73 -54.14 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.67 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.56 -37.25 68.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.509 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 24.9 tt0 -58.85 -35.26 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.458 ' CG ' ' O ' ' A' ' 58' ' ' LYS . 12.6 tttm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.158 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.983 ' O ' HG22 ' A' ' 71' ' ' VAL . 14.5 p . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.536 ' N ' HG13 ' A' ' 67' ' ' VAL . 2.6 tp10 -60.62 -31.07 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -75.38 -42.33 54.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.1 . . . . 0.0 110.27 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 1.003 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.3 OUTLIER -63.76 -53.64 47.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.25 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.983 HG22 ' O ' ' A' ' 67' ' ' VAL . 6.9 m -62.16 -37.9 79.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.481 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -63.78 -42.06 97.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.48 ' HG2' ' CG2' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -71.66 -25.65 62.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 1.003 HG23 ' O ' ' A' ' 70' ' ' LEU . 98.5 t -72.06 -55.7 12.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 4.3 p -67.55 -33.89 64.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 72' ' ' LYS . . . -64.25 -52.38 59.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.155 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.85 HG21 ' CG2' ' A' ' 19' ' ' VAL . 2.6 t -61.99 -48.63 87.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.591 ' HB2' HD23 ' A' ' 28' ' ' LEU . 2.0 t -56.72 -40.19 75.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 108.283 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -74.92 -29.09 60.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 17.3 mt-10 -73.46 -21.34 60.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.462 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.2 mt -84.17 -18.95 35.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.462 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.1 45.92 0.21 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.504 1.128 . . . . 0.0 111.063 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.762 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -116.19 137.48 52.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.468 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 15.7 mt-10 -143.37 23.9 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 110.329 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.468 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 162.53 152.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.428 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -99.15 89.06 4.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 108.322 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 87' ' ' PHE . . . . . 0.475 ' CD1' ' C ' ' A' ' 87' ' ' PHE . 2.2 p90 -56.24 -28.21 57.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.411 ' H ' HG21 ' A' ' 37' ' ' THR . 23.0 m -57.81 -15.87 9.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 0.0 108.276 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.703 ' O ' HG23 ' A' ' 23' ' ' ILE . 14.1 p -68.07 -49.05 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -61.95 -42.99 99.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.481 ' CG2' ' CZ ' ' A' ' 56' ' ' PHE . 0.5 OUTLIER -69.17 -39.96 79.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.434 ' HB2' ' CD2' ' A' ' 56' ' ' PHE . . . -66.25 -35.16 79.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 1.027 HG22 HG13 ' A' ' 74' ' ' VAL . 1.6 pp -90.1 -11.32 10.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.562 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.7 mm-40 -104.45 -6.25 20.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -75.46 -2.09 27.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.19 38.98 0.54 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 110.965 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' THR . . . . . 1.079 HG22 ' HB1' ' A' ' 48' ' ' ALA . 7.0 m -94.91 -48.57 5.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 0.775 . . . . 0.0 110.366 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.994 HD22 ' CB ' ' A' ' 40' ' ' SER . 6.2 mt -121.2 172.92 7.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.99 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.66 151.88 51.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.577 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.9 OUTLIER -148.74 140.84 23.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.729 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.08 120.17 7.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -79.27 -1.57 37.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.774 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.8 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.774 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -129.96 98.39 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.601 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -72.06 124.05 24.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.97 -27.63 10.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.481 1.113 . . . . 0.0 111.043 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.528 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -88.27 127.85 35.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 0.0 110.424 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.705 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 9.1 m-85 -138.6 176.17 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.007 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.99 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 14.4 p90 -171.45 122.22 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.994 ' CB ' HD22 ' A' ' 28' ' ' LEU . 67.9 m -89.69 143.93 26.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 40' ' ' SER . 5.8 p30 -40.43 97.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.462 ' N ' ' O ' ' A' ' 40' ' ' SER . 26.9 t -70.93 136.16 48.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.031 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.3 -27.2 12.97 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.432 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 6.2 m-20 -144.57 82.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.0 mm -73.16 -37.69 53.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 7.4 p -70.51 -28.87 65.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.033 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.432 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 21.8 tt0 -58.75 -27.03 64.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 1.079 ' HB1' HG22 ' A' ' 27' ' ' THR . . . -67.15 -39.86 86.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.678 ' O ' HG12 ' A' ' 71' ' ' VAL . 2.6 pt-20 -74.08 -32.92 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.8 tm-20 -69.1 -57.0 6.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.307 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.929 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -64.69 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.866 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -70.38 -51.07 32.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.593 ' HB2' HG23 ' A' ' 67' ' ' VAL . 1.5 ptm180 -58.88 -39.5 81.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.308 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.447 ' HA ' ' HB3' ' A' ' 57' ' ' GLU . 25.8 tp10 -68.76 -56.43 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 17.8 tptm -50.12 -51.33 44.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 1.039 ' CD2' HD11 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.11 -31.19 65.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.1 OUTLIER -54.48 -30.44 53.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.335 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 23.0 tptt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.982 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.908 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.0 p . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 19.6 mm-40 -70.14 -39.81 75.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.341 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.45 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 74.2 mm-40 -74.87 -30.5 61.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 1.039 HD11 ' CD2' ' A' ' 56' ' ' PHE . 5.2 tt -72.2 -54.77 8.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.908 HG22 ' O ' ' A' ' 67' ' ' VAL . 12.0 m -55.02 -48.95 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.405 ' HG3' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -62.92 -34.86 78.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.511 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 75.6 mttt -73.27 -27.99 61.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 1.027 HG13 HG22 ' A' ' 23' ' ' ILE . 81.4 t -68.38 -52.54 36.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.467 HG13 ' O ' ' A' ' 71' ' ' VAL . 3.0 m -64.67 -35.28 74.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -58.91 -54.88 42.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.583 HG11 HG12 ' A' ' 23' ' ' ILE . 0.9 OUTLIER -64.46 -40.31 88.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 18.4 t -52.93 -50.02 64.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 108.292 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.42 -35.84 73.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -64.68 -20.71 66.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.452 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.0 mt -84.46 -18.08 37.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.452 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.64 49.57 0.39 Allowed Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.705 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -125.13 135.81 53.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.734 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.532 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 15.3 pt-20 -146.61 28.42 1.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.34 151.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -96.98 88.06 4.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 108.286 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 43.5 t80 -55.33 -28.01 50.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.037 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.528 ' H ' HG21 ' A' ' 37' ' ' THR . 23.3 t -58.28 -15.63 10.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 108.307 -179.999 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.613 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.905 ' O ' HG22 ' A' ' 23' ' ' ILE . 0.8 OUTLIER -74.88 -53.27 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.559 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 0.7 OUTLIER -48.1 -39.58 20.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.655 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 3.7 tt -74.17 -37.15 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.882 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -64.12 -34.27 77.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.914 ' CG1' HD21 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -93.14 -23.55 5.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.549 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 6.0 tm-20 -97.48 5.26 49.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.655 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -78.35 0.46 25.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 126.18 3.24 6.87 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.588 ' HA ' HD13 ' A' ' 51' ' ' LEU . 0.8 OUTLIER -58.19 -49.41 77.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.436 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.914 HD21 ' CG1' ' A' ' 23' ' ' ILE . 0.6 OUTLIER -127.16 175.46 8.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.962 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.82 154.27 45.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.608 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -150.33 135.35 17.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 110.336 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.32 138.92 54.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.29 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -103.26 19.76 19.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.658 HG13 ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -104.46 -34.11 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.443 1.09 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.658 ' CE1' HG13 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -134.51 110.3 9.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.623 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 mt-10 -64.73 136.65 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.46 -28.37 9.66 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.018 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -87.06 115.29 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 110.408 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.816 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 15.6 m-85 -134.63 175.01 9.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 111.038 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.962 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 35.5 p90 -171.11 117.99 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.988 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.471 ' O ' ' N ' ' A' ' 42' ' ' SER . 13.9 t -96.15 147.25 23.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 109.995 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.56 96.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 40' ' ' SER . 1.2 m -68.73 138.98 55.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.045 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.81 -29.21 9.59 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.483 1.114 . . . . 0.0 111.045 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.65 81.51 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 0.78 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.7 pt -73.37 -25.74 21.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.0 p -60.41 -24.59 65.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -56.69 -26.08 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.623 ' O ' HG11 ' A' ' 74' ' ' VAL . . . -72.34 -33.78 67.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.662 ' O ' HG12 ' A' ' 71' ' ' VAL . 22.5 mt-10 -73.7 -39.27 64.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 66.7 mm-40 -67.98 -49.76 59.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 110.297 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.588 HD13 ' HA ' ' A' ' 27' ' ' THR . 31.5 mt -59.22 -48.33 82.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.882 ' HB1' ' HB1' ' A' ' 22' ' ' ALA . . . -67.45 -34.82 77.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.437 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 1.8 ttp180 -55.35 -47.74 75.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -77.8 -39.84 42.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.465 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -51.17 -52.54 43.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.644 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -73.89 -41.34 62.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.536 ' N ' ' CG ' ' A' ' 56' ' ' PHE . 11.6 tp10 -62.73 -14.88 49.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 20.2 mmtm . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.924 ' O ' HG22 ' A' ' 71' ' ' VAL . 7.6 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.455 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 4.7 pm0 -64.14 -34.06 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 25.5 tp10 -74.85 -46.96 32.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.48 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.4 OUTLIER -56.73 -54.66 43.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.924 HG22 ' O ' ' A' ' 67' ' ' VAL . 8.1 m -54.55 -48.53 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.463 ' CE ' ' O ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -49.51 -42.48 43.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.3 mptm? -71.16 -28.47 64.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.699 HG21 ' CB ' ' A' ' 52' ' ' ALA . 55.9 t -70.32 -57.59 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.454 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -54.23 -40.05 45.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.433 ' HB2' ' HE2' ' A' ' 72' ' ' LYS . . . -58.25 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.878 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -61.24 -45.91 97.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.414 ' N ' ' CG1' ' A' ' 77' ' ' VAL . 3.5 t -52.56 -50.72 62.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.284 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -69.82 -28.37 65.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.279 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -68.52 -20.58 64.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.477 ' O ' ' C ' ' A' ' 82' ' ' GLY . 8.2 mt -82.66 -19.89 37.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.38 58.49 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.816 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -135.38 131.77 36.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 0.755 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.561 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.4 pp20? -141.81 20.24 2.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.561 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 3.3 mt-10 156.13 153.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 15.5 p -105.95 128.13 53.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 108.336 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 30.7 m-85 -89.05 -10.85 45.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 111.041 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.555 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.9 m -60.37 -46.91 88.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.01 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 13.4 m . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 108.315 -179.988 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.609 ' O ' HG22 ' A' ' 23' ' ' ILE . 1.5 p -53.8 -54.73 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.485 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -47.49 -41.06 19.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.452 ' O ' ' N ' ' A' ' 25' ' ' ALA . 2.1 mm -66.89 -36.95 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.35 -34.62 78.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.613 HD12 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -95.49 -11.23 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.485 ' N ' ' O ' ' A' ' 20' ' ' TYR . 37.7 mt-10 -105.49 2.78 28.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.261 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.596 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -69.71 -3.73 16.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.349 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 127.2 9.46 4.14 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.988 HG23 ' HB1' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.02 -31.47 65.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.351 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.611 ' CD2' HG22 ' A' ' 27' ' ' THR . 0.5 OUTLIER -138.93 172.7 12.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 1.049 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.43 156.22 43.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.605 ' CD ' ' CE1' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -147.39 142.91 27.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.756 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.31 125.95 25.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.278 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 mp0 -81.61 -3.35 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.757 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -108.2 -8.75 11.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.927 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.757 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -129.27 96.85 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 109.619 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -73.3 126.52 30.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.66 -22.13 28.88 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.611 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -94.04 118.95 32.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 110.426 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.776 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.0 m-85 -128.61 177.4 7.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 1.049 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 24.1 p90 -171.13 117.35 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.526 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 39.8 t -82.18 151.44 26.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 15.7 p30 -41.35 96.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 40' ' ' SER . 42.0 t -71.68 134.07 46.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.968 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -29.12 10.14 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.472 1.108 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.449 ' HB2' ' CB ' ' A' ' 47' ' ' GLU . 14.0 p30 -146.26 83.43 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 0.797 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.72 -31.8 42.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 8.3 p -72.7 -26.81 61.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.449 ' CB ' ' HB2' ' A' ' 44' ' ' ASP . 10.8 tp10 -58.66 -33.44 70.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.988 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -70.14 -35.94 74.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.98 ' O ' HG12 ' A' ' 71' ' ' VAL . 0.7 OUTLIER -64.18 -44.64 91.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.467 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.4 pt-20 -71.99 -44.53 63.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 1.018 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.39 -41.9 85.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.569 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.91 -42.08 73.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.591 ' C ' ' CD ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER -52.92 -38.77 62.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.558 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 45.3 mt-10 -79.2 -38.45 35.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.596 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 21.8 tptt -55.38 -52.76 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.664 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.21 -41.21 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.609 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 51.0 tt0 -62.54 -23.04 66.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 tptm . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.936 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.9 p . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.45 ' O ' ' CB ' ' A' ' 72' ' ' LYS . 6.0 tm-20 -68.5 -33.67 74.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 110.342 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 12.3 tp10 -76.69 -31.03 56.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.929 ' O ' HG23 ' A' ' 74' ' ' VAL . 1.4 mm? -74.56 -53.12 10.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.98 HG12 ' O ' ' A' ' 49' ' ' GLU . 17.2 m -62.36 -38.84 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.45 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 25.6 ttmt -69.02 -48.75 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 1.011 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -60.41 -31.66 70.59 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.929 HG23 ' O ' ' A' ' 70' ' ' LEU . 72.8 t -72.66 -57.59 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.33 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -54.25 -35.62 30.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.88 -52.06 58.6 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 0.0 109.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 1.011 HG23 ' O ' ' A' ' 73' ' ' LYS . 60.9 t -56.6 -48.68 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.457 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -54.34 -40.84 68.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 108.292 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.457 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 22.8 mt-10 -74.37 -28.46 61.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 69.0 tt0 -76.06 -20.78 57.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 110.236 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 81' ' ' LEU . 13.9 mt -84.52 -17.41 39.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 34.24 41.14 0.2 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.49 1.118 . . . . 0.0 110.999 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.776 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -116.32 130.47 56.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 0.791 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.548 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.0 OUTLIER -139.41 28.23 2.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.548 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.5 OUTLIER 157.28 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.611 ' HA ' HG22 ' A' ' 37' ' ' THR . 3.5 t -101.01 85.84 2.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 108.322 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 51.9 m-85 -55.62 -27.51 50.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.423 ' H ' HG21 ' A' ' 37' ' ' THR . 69.0 m -58.96 -15.7 14.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 109.955 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 108.314 179.975 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.414 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.565 ' HB ' HG21 ' A' ' 77' ' ' VAL . 1.0 OUTLIER -75.1 -50.06 26.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.512 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 1.8 m-30 -62.65 -31.71 72.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.477 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -76.71 -38.54 30.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.528 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -66.87 -44.15 81.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.54 HD13 HD11 ' A' ' 28' ' ' LEU . 2.7 pp -68.82 -35.16 68.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 3.9 pt-20 -88.93 -4.46 58.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.912 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -63.7 -11.33 25.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.4 -6.06 3.28 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.692 HG23 ' HA ' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.31 -48.7 78.26 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 0.778 . . . . 0.0 110.403 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.54 HD11 HD13 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -128.92 174.89 9.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.3 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.888 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -136.86 138.28 40.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.639 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.0 pp20? -137.86 135.38 36.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.523 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.45 124.17 17.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.288 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -72.63 -6.33 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.438 HG22 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.27 -15.53 8.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.523 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.5 OUTLIER -102.31 96.94 7.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.611 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -71.47 118.94 14.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.55 -18.16 55.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.403 ' CB ' ' HB3' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -89.75 115.28 26.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.408 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.644 ' CD2' HD12 ' A' ' 81' ' ' LEU . 12.6 m-85 -132.81 173.35 11.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 111.014 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.888 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 0.1 OUTLIER -162.93 122.45 2.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 111.007 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.668 ' N ' ' HB1' ' A' ' 83' ' ' ALA . 92.6 p -102.49 148.57 25.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -43.51 97.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 40' ' ' SER . 6.7 m -70.48 139.17 51.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.98 -26.36 14.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 47' ' ' GLU . 3.0 t0 -143.94 84.39 1.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -71.85 -24.39 22.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 109.338 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.8 p -71.92 -26.26 62.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.416 ' HB2' ' O ' ' A' ' 44' ' ' ASP . 8.2 mm-40 -58.55 -26.43 63.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.692 ' HA ' HG23 ' A' ' 27' ' ' THR . . . -62.27 -47.18 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.743 ' HB3' HG23 ' A' ' 75' ' ' VAL . 0.9 OUTLIER -70.84 -34.56 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.325 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -63.67 -58.72 6.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.451 HD12 ' HA ' ' A' ' 27' ' ' THR . 25.0 mt -55.49 -42.6 74.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.857 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -67.83 -33.79 75.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.571 ' HB2' HG11 ' A' ' 71' ' ' VAL . 26.3 ttm180 -60.16 -45.83 91.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 58' ' ' LYS . 53.0 tt0 -77.21 -54.57 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.912 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 10.8 tptp -48.89 -54.36 15.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.914 ' CD2' HD11 ' A' ' 70' ' ' LEU . 1.6 t80 -64.65 -42.86 95.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.519 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.0 tp10 -68.39 -13.09 62.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 54' ' ' GLU . 25.3 tptt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.969 ' O ' HG22 ' A' ' 71' ' ' VAL . 3.9 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 12.8 mp0 -64.36 -34.21 77.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -73.53 -43.26 60.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.914 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.7 OUTLIER -62.69 -54.49 38.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.969 HG22 ' O ' ' A' ' 67' ' ' VAL . 13.2 m -56.95 -38.67 60.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -59.26 -46.96 87.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 1.014 ' O ' HG23 ' A' ' 77' ' ' VAL . 17.1 mtpp -60.86 -32.72 72.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.857 HG11 ' CB ' ' A' ' 52' ' ' ALA . 59.4 t -65.05 -51.64 63.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.743 HG23 ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -55.21 -43.57 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.26 -51.23 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 1.014 HG23 ' O ' ' A' ' 73' ' ' LYS . 28.9 t -56.72 -38.76 59.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 41.6 t -57.8 -50.01 74.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -67.7 -30.99 70.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -77.42 -20.06 55.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.644 HD12 ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -84.17 3.77 33.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.69 38.9 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.702 ' HB1' ' C ' ' A' ' 39' ' ' PHE . . . -70.21 104.01 2.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.749 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.526 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 16.3 pt-20 -118.51 -51.8 2.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.526 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.8 OUTLIER 158.83 148.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.464 ' O ' ' SG ' ' A' ' 86' ' ' CYS . 18.8 p -102.87 115.59 30.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 108.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -88.96 -18.19 27.95 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.55 -16.98 6.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.985 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 108.294 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.69 ' O ' HG23 ' A' ' 23' ' ' ILE . 15.0 m -60.36 -53.4 49.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.545 ' N ' HG23 ' A' ' 19' ' ' VAL . 2.1 m-30 -53.84 -26.09 22.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.427 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -75.31 -52.62 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.427 ' N ' HG22 ' A' ' 21' ' ' ILE . . . -50.6 -40.67 53.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.69 HG23 ' O ' ' A' ' 19' ' ' VAL . 1.3 pt -77.16 -33.62 20.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -71.31 -14.06 62.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.493 ' O ' ' CE ' ' A' ' 55' ' ' LYS . . . -65.0 -26.71 68.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.549 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 140.98 44.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' THR . . . . . 1.044 HG23 ' HB1' ' A' ' 48' ' ' ALA . 7.4 m -87.35 -46.02 10.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 110.426 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.901 HD23 HG22 ' A' ' 27' ' ' THR . 0.2 OUTLIER -140.83 175.28 9.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.98 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.34 143.49 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.628 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 12.0 pm0 -143.43 147.17 34.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.322 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.479 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.6 OUTLIER -66.8 117.2 8.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 108.317 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 pm0 -72.04 -2.99 20.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.27 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -27.39 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.508 ' CD2' ' N ' ' A' ' 34' ' ' HIS . 1.1 m170 -103.64 92.34 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.611 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -63.87 121.28 13.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 102.42 -22.66 36.81 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.553 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.48 119.52 27.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 0.782 . . . . 0.0 110.369 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.628 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 22.4 m-85 -136.76 174.83 10.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.98 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 0.2 OUTLIER -167.35 124.96 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 111.011 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.696 ' N ' ' HB1' ' A' ' 83' ' ' ALA . 81.2 p -99.62 147.84 24.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.025 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 40' ' ' SER . 2.1 t0 -39.36 96.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.493 ' N ' ' O ' ' A' ' 40' ' ' SER . 30.1 t -72.01 138.02 47.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 107.09 -29.4 10.74 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -146.5 82.74 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.306 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.408 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -72.16 -23.84 21.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.955 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 58.0 m -72.64 -26.98 61.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.402 ' O ' ' HB2' ' A' ' 51' ' ' LEU . 7.1 mt-10 -58.15 -35.07 71.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 1.044 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -68.95 -33.3 73.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.98 ' OE1' HG23 ' A' ' 75' ' ' VAL . 0.0 OUTLIER -64.48 -54.58 30.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 90.6 mt-10 -69.02 -36.19 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.748 HD23 ' O ' ' A' ' 51' ' ' LEU . 2.7 tt -61.87 -48.07 82.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.295 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.633 ' HB2' ' OG1' ' A' ' 27' ' ' THR . . . -70.55 -32.24 69.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.466 ' HG2' ' CG2' ' A' ' 67' ' ' VAL . 8.1 tmm_? -63.41 -42.35 98.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 55' ' ' LYS . 3.3 pt-20 -77.07 -46.53 23.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.502 ' N ' ' CG ' ' A' ' 54' ' ' GLU . 10.6 tttp -60.36 -37.54 81.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.697 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 5.5 t80 -76.95 -35.73 57.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 5.7 tm-20 -61.11 -36.59 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 71.1 mmtt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.498 HG13 ' N ' ' A' ' 68' ' ' GLU . 14.5 p . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.524 ' O ' HG22 ' A' ' 71' ' ' VAL . 85.1 tt0 -49.74 -52.34 32.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' NZ ' ' A' ' 73' ' ' LYS . 3.5 tp10 -66.69 -29.53 69.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.844 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.2 OUTLIER -64.21 -53.76 44.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.524 HG22 ' O ' ' A' ' 68' ' ' GLU . 29.5 m -60.43 -40.55 84.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.82 -36.53 79.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.786 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -75.18 -26.5 59.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.844 HG23 ' O ' ' A' ' 70' ' ' LEU . 86.9 t -72.47 -42.59 64.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.98 HG23 ' OE1' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -71.18 -37.79 67.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.8 -49.88 64.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.786 HG23 ' O ' ' A' ' 73' ' ' LYS . 85.2 t -65.32 -40.72 89.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.524 ' SG ' HD22 ' A' ' 28' ' ' LEU . 2.7 t -59.88 -50.49 73.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -67.47 -29.96 69.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.18 -19.33 56.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.127 . . . . 0.0 110.312 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.5 HD22 ' CG ' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -83.91 9.12 12.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.33 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.414 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 36.63 45.26 0.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.723 ' HB1' ' C ' ' A' ' 39' ' ' PHE . . . -78.42 102.69 7.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.524 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.3 pp20? -124.4 -36.63 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.316 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.524 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.78 159.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.553 ' HA ' HG22 ' A' ' 37' ' ' THR . 46.0 t -84.09 80.91 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 108.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 87' ' ' PHE . . . . . 0.599 ' CD1' ' N ' ' A' ' 88' ' ' SER . 34.7 p90 -44.58 -46.15 9.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.599 ' N ' ' CD1' ' A' ' 87' ' ' PHE . 0.4 OUTLIER -50.79 -43.77 58.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.709 ' O ' HG23 ' A' ' 23' ' ' ILE . 11.4 p -55.97 -55.33 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.557 ' N ' HG13 ' A' ' 19' ' ' VAL . 3.4 m-30 -53.82 -25.89 21.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.46 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -72.11 -53.64 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.707 ' HB1' ' CB ' ' A' ' 52' ' ' ALA . . . -51.08 -40.65 58.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.924 HG22 HG13 ' A' ' 74' ' ' VAL . 0.7 OUTLIER -77.25 -34.07 20.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -71.27 -16.23 62.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.637 ' HB2' ' HD2' ' A' ' 55' ' ' LYS . . . -60.09 -15.74 25.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.13 42.95 0.38 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.48 ' CG2' ' HA ' ' A' ' 23' ' ' ILE . 1.1 t -94.68 -48.61 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.866 HD21 HD12 ' A' ' 23' ' ' ILE . 1.2 pp -127.46 160.66 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.946 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -130.25 162.8 28.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.589 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.5 pp20? -149.56 138.92 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.323 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.713 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.04 120.57 8.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.424 1.077 . . . . 0.0 108.302 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -80.29 -0.63 37.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.778 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.58 -8.47 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.778 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -130.65 99.38 4.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.596 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -71.68 122.72 21.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.67 -24.24 17.79 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.475 1.11 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.639 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -89.36 128.87 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 0.782 . . . . 0.0 110.439 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.589 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 8.2 m-85 -138.83 175.77 9.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 111.01 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.946 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 42.3 p90 -172.72 115.32 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.499 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 14.6 m -92.24 147.95 22.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.0 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.01 95.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.497 ' N ' ' O ' ' A' ' 40' ' ' SER . 8.5 p -72.35 140.47 48.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.976 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.78 -28.37 10.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.416 ' OD2' ' N ' ' A' ' 47' ' ' GLU . 6.1 t0 -145.83 81.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 0.747 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.452 HG13 ' N ' ' A' ' 46' ' ' SER . 0.9 OUTLIER -73.64 -31.57 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.452 ' N ' HG13 ' A' ' 45' ' ' ILE . 3.6 p -68.73 -24.21 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.416 ' N ' ' OD2' ' A' ' 44' ' ' ASP . 1.2 mt-10 -56.44 -27.87 57.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.435 ' HA ' ' OG1' ' A' ' 27' ' ' THR . . . -69.64 -44.38 70.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.462 ' CG ' ' N ' ' A' ' 50' ' ' GLU . 1.2 pt-20 -60.82 -44.85 96.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.462 ' N ' ' CG ' ' A' ' 49' ' ' GLU . 4.1 tm-20 -65.29 -51.88 57.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.289 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 1.028 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -57.39 -37.66 73.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.936 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -64.34 -40.35 95.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.424 ' HG2' ' N ' ' A' ' 54' ' ' GLU . 4.5 ptt180 -64.75 -34.19 77.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.35 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.424 ' N ' ' HG2' ' A' ' 53' ' ' ARG . 24.5 tt0 -66.73 -56.21 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.637 ' HD2' ' HB2' ' A' ' 25' ' ' ALA . 1.1 tttm -66.79 -31.08 71.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.969 ' CZ ' HG13 ' A' ' 67' ' ' VAL . 1.2 t80 -69.16 -41.72 76.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.593 1.183 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -70.2 -32.3 70.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.494 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.969 HG13 ' CZ ' ' A' ' 56' ' ' PHE . 8.3 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.589 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.1 tp10 -48.83 -26.58 2.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 31.1 tp10 -75.09 -50.77 15.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.541 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.0 OUTLIER -60.72 -56.22 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.88 HG22 ' O ' ' A' ' 67' ' ' VAL . 6.2 m -53.56 -42.98 52.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 1.5 tmtp? -60.2 -35.0 74.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 2.9 ttpp -74.59 -28.53 60.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.936 HG11 ' HB2' ' A' ' 52' ' ' ALA . 78.6 t -63.54 -56.99 13.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.59 -34.15 68.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.502 ' O ' ' CB ' ' A' ' 80' ' ' GLU . . . -63.34 -32.29 73.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.661 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -75.06 -40.19 44.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 35.3 m -56.97 -52.43 65.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.405 ' HG3' ' O ' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -71.01 -41.52 70.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 76' ' ' ALA . 32.8 tt0 -61.18 -19.03 61.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.456 ' O ' ' C ' ' A' ' 82' ' ' GLY . 11.1 mt -82.28 -17.77 44.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.71 47.56 0.31 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.459 1.1 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.588 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -132.2 129.86 40.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.489 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 7.0 mp0 -140.81 17.44 2.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.489 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 176.25 158.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.639 ' HA ' HG22 ' A' ' 37' ' ' THR . 5.0 t -105.97 84.93 2.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 108.317 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 17.8 t80 -54.9 -26.74 37.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.445 ' H ' HG21 ' A' ' 37' ' ' THR . 20.9 t -60.05 -15.47 23.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.037 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 -179.986 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.738 HG21 ' HG2' ' A' ' 73' ' ' LYS . 4.0 p -54.55 -56.49 10.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.513 ' H ' HG13 ' A' ' 19' ' ' VAL . 0.0 OUTLIER -48.96 -34.64 13.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.759 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -73.09 -34.01 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.562 ' HB2' ' HD2' ' A' ' 56' ' ' PHE . . . -67.01 -33.3 75.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.247 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.615 HG21 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -94.19 -21.94 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.6 tt0 -100.23 4.8 44.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.759 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -79.35 2.05 22.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 122.72 4.73 8.66 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.893 ' CG2' ' HB1' ' A' ' 48' ' ' ALA . 55.5 m -61.7 -44.3 97.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 0.79 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.863 HD22 ' HB3' ' A' ' 40' ' ' SER . 0.4 OUTLIER -121.8 173.9 7.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.708 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -134.31 144.72 48.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.5 OUTLIER -143.86 137.12 27.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.282 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.639 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.11 115.39 2.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 108.314 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.3 pm0 -79.88 5.28 14.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.815 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.81 -8.91 10.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.815 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -131.88 106.52 8.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.596 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -71.79 120.47 17.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.87 -9.79 37.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.712 HG21 ' SG ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER -95.46 131.67 41.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.535 0.785 . . . . 0.0 110.39 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.807 ' CD2' HD12 ' A' ' 81' ' ' LEU . 26.2 m-85 -144.41 169.0 18.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.708 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 32.2 p90 -174.29 114.38 0.19 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 111.028 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.863 ' HB3' HD22 ' A' ' 28' ' ' LEU . 24.9 m -92.87 149.14 21.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 110.011 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -39.66 97.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.472 ' N ' ' O ' ' A' ' 40' ' ' SER . 40.3 t -71.6 140.06 49.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.27 -28.77 9.87 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -146.25 82.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 0.738 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -73.52 -32.22 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 61.4 m -69.07 -28.63 66.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.563 ' O ' HD23 ' A' ' 51' ' ' LEU . 16.6 tt0 -58.76 -33.04 69.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.3 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.893 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -61.55 -45.96 91.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.429 ' HG2' ' N ' ' A' ' 50' ' ' GLU . 0.5 OUTLIER -63.67 -41.5 98.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -59.04 -59.6 5.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.63 HD11 HG23 ' A' ' 27' ' ' THR . 1.2 pp -61.84 -26.46 68.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.703 ' HB1' HG21 ' A' ' 74' ' ' VAL . . . -67.75 -48.0 67.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.518 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 0.0 OUTLIER -63.7 -34.65 78.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.436 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 6.5 tt0 -69.26 -54.05 16.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.256 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 42.2 mmtt -55.45 -52.35 63.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 1.042 ' CD2' HD11 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -65.17 -37.1 86.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 9.0 tp10 -56.34 -40.42 74.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.8 tptm . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.523 HG13 ' N ' ' A' ' 68' ' ' GLU . 7.3 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.523 ' N ' HG13 ' A' ' 67' ' ' VAL . 35.7 mp0 -49.41 -42.92 43.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -69.39 -34.29 74.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 1.042 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -65.99 -53.86 33.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.463 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 19.2 m -54.48 -45.54 70.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.118 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.9 tttm -60.18 -37.54 80.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 1.005 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -65.04 -33.93 77.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.703 HG21 ' HB1' ' A' ' 52' ' ' ALA . 55.9 t -72.59 -42.36 63.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.413 HG23 ' HB3' ' A' ' 49' ' ' GLU . 0.9 OUTLIER -66.9 -34.25 68.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.09 -41.92 81.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 1.005 HG23 ' O ' ' A' ' 73' ' ' LYS . 46.4 t -67.76 -48.73 74.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.498 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.9 OUTLIER -53.46 -41.39 66.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.498 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.87 -35.64 62.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 23.1 tt0 -64.76 -21.18 66.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.807 HD12 ' CD2' ' A' ' 38' ' ' TYR . 0.1 OUTLIER -84.4 -19.16 33.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.74 56.46 0.36 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.488 1.118 . . . . 0.0 111.029 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.801 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -141.63 129.56 21.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.429 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 10.4 pt-20 -135.27 21.82 3.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.413 1.07 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.554 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.5 OUTLIER 169.45 162.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.291 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.712 ' SG ' HG21 ' A' ' 37' ' ' THR . 28.8 t -102.86 107.21 17.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 108.301 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.4 m-30 -78.2 -28.82 48.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.413 ' OG ' ' CB ' ' A' ' 34' ' ' HIS . 42.7 p -65.22 -15.65 62.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 108.283 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.421 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.513 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -76.44 -50.46 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.525 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 1.7 m-30 -61.11 -33.82 73.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.538 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -76.0 -41.09 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.552 ' CB ' HD21 ' A' ' 70' ' ' LEU . . . -64.93 -34.49 78.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.864 HG21 ' HB ' ' A' ' 77' ' ' VAL . 2.3 pp -87.3 -23.81 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.525 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 43.7 tt0 -96.83 0.69 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.538 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -80.32 4.14 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.244 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 118.2 32.56 1.36 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' THR . . . . . 1.088 HG22 ' HB1' ' A' ' 48' ' ' ALA . 5.2 m -93.14 -48.97 6.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 0.785 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.695 HD23 ' C ' ' A' ' 27' ' ' THR . 0.3 OUTLIER -122.12 174.99 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.248 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.703 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.36 139.96 52.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.594 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.5 pp20? -139.89 131.83 27.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.32 139.07 57.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.1 mm-40 -102.83 20.04 18.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.677 ' CG2' ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -105.63 -35.59 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.677 ' CE1' ' CG2' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -136.71 116.63 13.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 0.0 109.58 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -70.31 145.0 51.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.327 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.27 -32.25 7.36 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.465 ' HB ' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -85.13 124.47 31.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 0.793 . . . . 0.0 110.417 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.788 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 10.9 m-85 -138.67 170.75 15.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 111.053 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.703 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 33.6 p90 -173.83 116.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.492 ' O ' ' N ' ' A' ' 42' ' ' SER . 21.2 p -90.37 149.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.027 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.413 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.68 96.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.492 ' N ' ' O ' ' A' ' 40' ' ' SER . 48.1 t -71.56 139.09 49.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.979 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -27.98 12.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.446 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 10.4 m-20 -145.18 83.01 1.67 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 0.766 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -72.05 -39.0 65.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.3 p -69.02 -28.54 66.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.042 179.935 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.446 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 4.9 tt0 -58.83 -32.66 69.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.292 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 1.088 ' HB1' HG22 ' A' ' 27' ' ' THR . . . -67.25 -30.68 70.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.82 ' OE1' HG23 ' A' ' 75' ' ' VAL . 3.1 mp0 -74.54 -43.16 57.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.516 ' HG3' ' N ' ' A' ' 51' ' ' LEU . 0.1 OUTLIER -62.68 -42.76 99.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.771 HD11 ' HA ' ' A' ' 27' ' ' THR . 4.6 pp -71.75 -33.31 68.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.552 ' N ' HD12 ' A' ' 51' ' ' LEU . . . -71.55 -34.65 70.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.346 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.533 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 0.0 OUTLIER -66.51 -44.75 81.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.422 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 0.3 OUTLIER -76.99 -32.95 57.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.467 ' CA ' ' HE2' ' A' ' 55' ' ' LYS . 1.2 mmmm -61.46 -54.42 43.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.886 ' CD2' HD13 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -71.58 -38.05 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.981 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.591 ' HG2' ' CZ ' ' A' ' 56' ' ' PHE . 19.9 mm-40 -54.91 -38.28 67.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.9 tptt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.29 -179.969 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.717 ' O ' HG13 ' A' ' 71' ' ' VAL . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.492 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 0.7 OUTLIER -70.76 -29.17 65.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.34 179.941 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 33.7 tt0 -73.43 -49.04 29.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.886 HD13 ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -60.96 -55.0 38.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.717 HG13 ' O ' ' A' ' 67' ' ' VAL . 33.2 m -49.97 -50.24 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.462 ' N ' HG23 ' A' ' 71' ' ' VAL . 27.6 tptt -57.75 -33.82 68.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.997 ' O ' HG23 ' A' ' 77' ' ' VAL . 33.8 mttp -75.88 -29.02 58.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.852 ' CG1' HG21 ' A' ' 27' ' ' THR . 82.5 t -72.72 -46.12 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.82 HG23 ' OE1' ' A' ' 49' ' ' GLU . 0.5 OUTLIER -66.91 -35.5 74.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -65.77 -44.04 87.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.997 HG23 ' O ' ' A' ' 73' ' ' LYS . 79.7 t -65.85 -48.73 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.469 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 1.6 p -58.91 -40.54 84.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.323 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.469 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.8 tp10 -74.56 -28.78 61.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.277 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 23.0 tt0 -76.28 -20.64 57.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 110.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.494 HD13 ' CD2' ' A' ' 38' ' ' TYR . 12.6 mt -84.21 -18.08 37.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.441 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.11 47.11 0.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 111.009 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.788 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -124.14 134.09 53.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 0.778 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.491 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 4.0 mp0 -143.55 17.23 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.491 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 2.4 pp20? 162.75 150.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.465 ' CB ' ' HB ' ' A' ' 37' ' ' THR . 24.4 p -107.35 127.92 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 11.5 t80 -88.36 -9.82 51.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.4 t -63.79 -41.13 97.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.022 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.6 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.343 179.982 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.575 ' O ' HG23 ' A' ' 23' ' ' ILE . 7.9 p -55.41 -54.71 22.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.533 ' N ' HG13 ' A' ' 19' ' ' VAL . 2.6 m-30 -52.1 -28.43 17.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.464 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -71.23 -53.69 20.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.881 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -49.37 -47.92 47.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.768 HG21 HG11 ' A' ' 77' ' ' VAL . 1.2 pt -67.17 -34.92 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 109.313 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 27.3 mt-10 -70.93 -17.47 62.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.776 ' HB1' ' HG3' ' A' ' 55' ' ' LYS . . . -65.17 -27.14 68.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 132.26 34.25 0.37 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 110.967 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.732 HG23 ' CB ' ' A' ' 48' ' ' ALA . 0.4 OUTLIER -97.32 -28.62 13.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 110.401 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.814 HD22 ' CB ' ' A' ' 40' ' ' SER . 14.2 mt -121.34 169.47 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.618 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -147.67 137.35 22.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.63 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -149.57 143.69 25.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.724 ' HG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.33 134.37 55.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 108.276 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -91.95 -1.76 57.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.663 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.9 -8.69 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.724 ' CD2' ' HG ' ' A' ' 31' ' ' CYS . 0.2 OUTLIER -125.05 98.93 5.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.602 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.86 120.71 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.04 -26.58 13.52 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.488 1.118 . . . . 0.0 110.983 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.651 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.58 126.54 34.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 0.752 . . . . 0.0 110.43 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.906 ' HB3' HD21 ' A' ' 81' ' ' LEU . 33.5 m-85 -141.16 177.48 8.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.988 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 33.8 p90 -172.43 120.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.814 ' CB ' HD22 ' A' ' 28' ' ' LEU . 50.8 m -90.04 145.27 25.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.66 98.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.278 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' SER . 0.8 OUTLIER -70.59 138.28 50.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.993 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.89 -28.37 11.39 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.549 1.156 . . . . 0.0 110.98 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -145.69 83.83 1.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.789 HD12 ' SG ' ' A' ' 78' ' ' CYS . 1.7 mm -71.09 -29.82 38.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.342 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.453 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.3 m -72.16 -25.77 61.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.407 ' HG2' HD11 ' A' ' 51' ' ' LEU . 45.9 tt0 -58.79 -27.59 65.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.732 ' CB ' HG23 ' A' ' 27' ' ' THR . . . -62.79 -49.98 72.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.469 ' HA ' HG11 ' A' ' 74' ' ' VAL . 4.5 pt-20 -69.27 -29.97 67.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 34.0 tt0 -61.96 -52.57 63.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.407 HD11 ' HG2' ' A' ' 47' ' ' GLU . 1.9 mt -70.69 -26.77 63.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.989 ' CB ' HG21 ' A' ' 74' ' ' VAL . . . -66.08 -56.62 10.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.478 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 18.2 ptt180 -60.7 -40.32 91.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.478 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 8.4 tt0 -62.21 -55.08 32.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.341 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.776 ' HG3' ' HB1' ' A' ' 25' ' ' ALA . 9.6 mmmm -55.65 -53.14 60.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.796 ' CD2' HD12 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -63.86 -29.76 70.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 41.2 mt-10 -69.12 -29.11 67.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.5 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.975 ' O ' HG22 ' A' ' 71' ' ' VAL . 20.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.486 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.2 tt0 -48.7 -31.78 7.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.29 -50.21 19.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.266 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.796 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -57.95 -54.49 46.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.975 HG22 ' O ' ' A' ' 67' ' ' VAL . 3.4 m -58.44 -39.98 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.423 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 19.9 tptp -67.09 -31.7 72.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.526 ' O ' HG21 ' A' ' 19' ' ' VAL . 7.6 mmmm -73.61 -29.59 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.989 HG21 ' CB ' ' A' ' 52' ' ' ALA . 87.6 t -70.83 -56.75 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.547 HG13 ' O ' ' A' ' 71' ' ' VAL . 3.3 m -59.29 -34.98 55.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -61.53 -49.52 76.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.768 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -68.15 -34.3 65.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.789 ' SG ' HD12 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -57.1 -47.92 79.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 108.268 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.482 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.18 -35.23 63.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -66.98 -18.98 65.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.162 . . . . 0.0 110.285 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.906 HD21 ' HB3' ' A' ' 38' ' ' TYR . 10.5 tp -82.69 -19.86 37.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.96 39.67 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.819 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -127.52 135.23 50.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.8 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.427 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.5 OUTLIER -147.28 21.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.471 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.7 tt0 172.92 151.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.651 ' HA ' HG22 ' A' ' 37' ' ' THR . 43.8 t -105.93 80.4 1.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 108.318 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 24.2 t80 -57.95 -29.48 65.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.513 ' OG ' ' SG ' ' A' ' 86' ' ' CYS . 24.7 p -59.67 -13.22 8.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.044 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.469 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.2 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.707 ' O ' HG22 ' A' ' 23' ' ' ILE . 4.5 p -54.62 -56.62 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.53 ' H ' HG13 ' A' ' 19' ' ' VAL . 0.8 OUTLIER -49.33 -31.41 9.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.427 ' HA ' ' CG ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -75.74 -32.8 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 19' ' ' VAL . . . -70.78 -45.94 63.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.761 ' CG1' HD21 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -68.67 -32.97 57.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.454 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 0.7 OUTLIER -86.13 -14.51 43.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.279 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -55.11 -27.28 44.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 143.1 39.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.56 1.162 . . . . 0.0 110.971 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.989 HG22 HD23 ' A' ' 28' ' ' LEU . 2.2 m -95.31 -48.23 5.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 0.78 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.989 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.89 175.56 6.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.84 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.32 151.8 51.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.631 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.3 OUTLIER -150.92 142.93 23.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.725 ' SG ' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.19 125.18 21.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 108.272 -179.952 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -85.02 -1.09 56.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.731 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.5 -8.88 10.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.731 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -127.71 98.29 5.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 109.631 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -71.85 123.48 22.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.27 -22.69 22.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.533 1.145 . . . . 0.0 111.046 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.428 ' O ' ' HB2' ' A' ' 30' ' ' GLU . 0.0 OUTLIER -92.29 129.62 38.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 110.378 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.799 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 46.2 m-85 -139.54 175.12 9.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 111.038 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.84 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 27.5 p90 -173.13 113.68 0.24 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.522 ' O ' ' N ' ' A' ' 42' ' ' SER . 78.4 p -93.14 152.82 19.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.41 93.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.522 ' N ' ' O ' ' A' ' 40' ' ' SER . 98.3 p -72.22 138.47 47.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.036 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.82 -30.56 8.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.543 1.152 . . . . 0.0 111.039 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -147.65 81.75 1.51 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.1 pt -73.58 -30.46 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 24.4 p -60.11 -35.36 75.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 110.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 25.9 tt0 -59.23 -32.22 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.985 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -68.38 -46.54 69.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.487 ' OE1' ' N ' ' A' ' 75' ' ' VAL . 4.5 mm-40 -57.74 -55.18 38.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.338 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 86.5 mt-10 -64.75 -36.85 85.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.285 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.877 ' C ' HD23 ' A' ' 51' ' ' LEU . 0.7 OUTLIER -60.68 -43.28 97.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.27 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.546 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -69.81 -41.6 74.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.534 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -51.45 -47.96 62.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.534 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 10.7 pt-20 -77.71 -33.38 53.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.245 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -55.98 -51.97 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 0.682 ' CD1' ' N ' ' A' ' 57' ' ' GLU . 0.2 OUTLIER -70.95 -43.1 68.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.682 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -69.79 -13.01 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.475 ' CG ' ' O ' ' A' ' 54' ' ' GLU . 36.5 mtpt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.525 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.6 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.494 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -66.18 -31.28 72.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.476 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 10.2 tp10 -73.21 -38.21 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.886 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.1 OUTLIER -68.34 -53.68 22.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.525 HG22 ' O ' ' A' ' 67' ' ' VAL . 27.1 m -53.29 -53.78 21.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.495 ' O ' HG12 ' A' ' 75' ' ' VAL . 9.9 ptpt -57.84 -31.54 66.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.476 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 22.1 mmtp -75.24 -31.03 60.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.886 HG23 ' O ' ' A' ' 70' ' ' LEU . 47.7 t -74.19 -40.0 50.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 75' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 72' ' ' LYS . 0.7 OUTLIER -71.72 -33.65 49.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.21 -49.73 68.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.626 HG11 HG21 ' A' ' 23' ' ' ILE . 12.9 p -66.98 -48.46 79.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.547 ' SG ' HD22 ' A' ' 28' ' ' LEU . 8.2 t -52.67 -50.28 63.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -69.79 -30.51 68.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 56.5 tt0 -69.67 -21.02 63.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.512 ' HA ' HD22 ' A' ' 81' ' ' LEU . 0.2 OUTLIER -84.2 -19.76 33.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.62 39.59 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.799 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -111.93 136.65 50.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.771 . . . . 0.0 109.248 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.422 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 48.8 mt-10 -140.79 19.31 2.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.59 ' OE1' ' CE1' ' A' ' 87' ' ' PHE . 7.0 pt-20 167.94 158.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.439 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 4.6 t -103.54 85.7 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 108.291 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 87' ' ' PHE . . . . . 0.59 ' CE1' ' OE1' ' A' ' 85' ' ' GLU . 70.4 m-85 -55.63 -27.26 48.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 49.6 m -59.21 -15.46 15.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 108.319 179.969 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.529 HG13 ' N ' ' A' ' 20' ' ' TYR . 7.1 p -57.37 -55.67 19.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' TYR . . . . . 0.529 ' N ' HG13 ' A' ' 19' ' ' VAL . 1.8 m-30 -51.34 -26.56 7.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.493 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.8 OUTLIER -75.91 -49.82 24.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.87 -44.93 86.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 1.025 HG22 HG13 ' A' ' 74' ' ' VAL . 2.2 pp -72.13 -29.64 33.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 41.0 tt0 -89.1 -1.73 58.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -67.95 -8.3 35.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.22 -1.21 5.34 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' THR . . . . . 1.02 HG23 ' HB1' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -56.51 -43.04 79.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.371 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.458 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -130.66 174.79 9.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.849 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.76 142.95 51.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.616 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -145.45 147.99 32.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 75.2 m -80.28 138.63 36.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 108.337 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -106.32 18.68 21.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.555 HG23 ' CE1' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -107.39 -34.49 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CE1' HG23 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -137.99 97.29 3.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.637 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -55.09 143.09 28.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.256 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 112.37 -32.87 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.596 HG21 ' SG ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -87.35 115.98 25.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 0.748 . . . . 0.0 110.411 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.736 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 14.5 m-85 -139.01 172.98 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' PHE . . . . . 0.849 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 28.5 p90 -177.01 112.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.52 ' O ' ' N ' ' A' ' 42' ' ' SER . 60.7 p -83.56 153.5 24.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 40' ' ' SER . 6.6 p30 -39.85 94.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.52 ' N ' ' O ' ' A' ' 40' ' ' SER . 79.2 p -72.1 137.05 46.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.046 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.9 -27.92 11.3 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 110.971 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -145.33 83.9 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.67 -29.98 36.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.486 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 18.5 m -70.2 -25.17 63.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 17.7 tt0 -67.15 -26.35 66.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.271 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 1.02 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -68.22 -50.54 53.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 46' ' ' SER . 17.9 pt-20 -62.05 -43.01 99.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.336 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 31.5 tt0 -72.33 -34.68 68.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.804 ' C ' HD23 ' A' ' 51' ' ' LEU . 1.6 tt -66.61 -45.1 80.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.597 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -64.49 -41.16 96.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.453 ' HG3' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -68.05 -27.03 66.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 110.269 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 54' ' ' GLU . . . . . 0.453 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 12.3 tt0 -70.33 -54.71 11.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.438 ' HD2' ' CE ' ' A' ' 58' ' ' LYS . 4.5 tptm -70.1 -34.68 73.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' PHE . . . . . 1.028 ' CE2' HD12 ' A' ' 70' ' ' LEU . 1.8 t80 -69.14 -34.37 74.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.971 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -73.71 -39.54 64.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.438 ' CE ' ' HD2' ' A' ' 55' ' ' LYS . 1.6 pttp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 1.044 ' O ' HG22 ' A' ' 71' ' ' VAL . 14.6 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.509 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 61.8 mt-10 -60.23 -32.38 71.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -74.2 -45.11 50.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 1.028 HD12 ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -61.31 -55.9 26.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 1.044 HG22 ' O ' ' A' ' 67' ' ' VAL . 3.6 m -52.17 -46.06 43.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -58.98 -35.91 73.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 1.006 ' O ' HG23 ' A' ' 77' ' ' VAL . 29.5 mmtt -73.28 -29.03 62.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 1.025 HG13 HG22 ' A' ' 23' ' ' ILE . 92.1 t -64.91 -51.37 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 6.2 p -63.67 -39.06 83.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -60.87 -40.24 92.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 1.006 HG23 ' O ' ' A' ' 73' ' ' LYS . 90.5 t -67.34 -49.27 73.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.5 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -55.3 -42.64 73.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 108.311 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.5 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 26.4 tt0 -75.74 -29.17 58.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.422 ' N ' ' O ' ' A' ' 76' ' ' ALA . 43.4 tt0 -75.63 -19.98 58.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 83' ' ' ALA . 12.4 mt -83.39 -15.85 48.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 82' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 35.56 34.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.521 1.138 . . . . 0.0 110.979 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.736 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -115.95 130.94 57.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 0.787 . . . . 0.0 109.314 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.471 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.1 pm0 -147.76 30.53 0.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 0.0 110.31 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.511 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 1.0 OUTLIER 163.3 154.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.596 ' SG ' HG21 ' A' ' 37' ' ' THR . 22.4 t -106.21 128.91 54.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 108.297 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 87' ' ' PHE . . . . . 0.449 ' CG ' ' N ' ' A' ' 88' ' ' SER . 3.2 p90 -88.78 -35.81 16.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 88' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 87' ' ' PHE . 50.9 m -64.12 -37.38 87.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.027 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.3 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 108.318 179.973 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.03 -0.359 . . . . 0.0 110.03 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -100.34 -21.33 15.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.564 1.165 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.487 ' HB2' ' OD1' ' A' ' 63' ' ' ASN . . . -53.58 -35.22 60.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.869 ' O ' HG23 ' A' ' 23' ' ' ILE . 33.8 m -66.71 -55.46 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.566 ' N ' HG23 ' A' ' 19' ' ' VAL . 2.2 m-30 -51.63 -33.8 34.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -46.66 39.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.881 ' HB2' HD11 ' A' ' 70' ' ' LEU . . . -57.26 -34.79 68.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.869 HG23 ' O ' ' A' ' 19' ' ' VAL . 1.4 pt -85.94 -33.82 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.504 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.2 mm-40 -75.43 -8.57 57.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.421 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -72.22 -16.19 61.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.338 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 133.64 46.31 0.11 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.962 HG22 HD23 ' A' ' 28' ' ' LEU . 15.7 m -94.83 -50.16 5.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 0.0 110.432 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.962 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -129.04 172.08 11.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.76 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.32 147.47 50.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.54 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 2.6 pp20? -144.37 140.99 29.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.406 ' HB3' ' ND1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.42 120.9 8.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.294 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -79.4 -1.94 39.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.886 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.886 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.17 98.16 4.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.611 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.6 tp10 -71.64 123.37 22.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.54 -26.71 12.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.499 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.28 118.28 28.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 0.76 . . . . 0.0 110.379 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.778 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.1 m-85 -128.0 175.67 8.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 111.012 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.76 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 36.0 p90 -173.43 110.97 0.19 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 111.046 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.481 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 34.8 p -84.21 147.45 27.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -40.47 97.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 55.8 p -70.75 137.91 50.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.976 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.48 -27.7 11.09 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -145.19 81.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -33.63 42.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.9 t -67.87 -28.67 67.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -59.04 -32.09 69.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.95 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -62.66 -41.27 98.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.451 ' CG ' ' HB ' ' A' ' 71' ' ' VAL . 0.2 OUTLIER -68.06 -53.17 27.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.446 ' N ' ' CD ' ' A' ' 49' ' ' GLU . 88.1 mt-10 -52.82 -50.36 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.263 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 1.039 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -59.68 -40.84 89.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.706 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -62.83 -38.53 91.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -71.75 -27.88 63.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 58' ' ' LYS . 37.6 tt0 -72.79 -48.31 39.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.127 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.421 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 0.1 OUTLIER -69.58 -50.46 44.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.956 ' CD2' HD13 ' A' ' 70' ' ' LEU . 1.2 t80 -55.24 -51.47 66.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.443 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 18.1 pt-20 -67.01 -29.08 68.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 54' ' ' GLU . 0.2 OUTLIER -89.32 17.45 6.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -177.34 91.29 0.08 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.48 1.112 . . . . 0.0 111.02 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 29.3 mt-10 -55.57 132.18 48.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 0.765 . . . . 0.0 110.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.467 HG12 ' CE1' ' A' ' 56' ' ' PHE . 14.4 p -96.33 156.02 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.123 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 64' ' ' PHE . 9.4 t -52.1 -54.62 28.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.056 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ASN . . . . . 0.487 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 11.2 m120 -41.85 -29.82 0.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.412 ' O ' ' CG ' ' A' ' 64' ' ' PHE . 6.1 t80 54.5 34.32 20.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 26.3 m-20 -70.49 177.87 3.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.277 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -87.77 150.33 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.927 ' O ' HG22 ' A' ' 71' ' ' VAL . 15.1 t -63.34 -59.9 3.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.524 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -48.74 -32.06 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 53.5 mm-40 -74.46 -49.69 21.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 1.021 ' O ' HG23 ' A' ' 74' ' ' VAL . 5.7 tt -57.61 -55.98 27.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.927 HG22 ' O ' ' A' ' 67' ' ' VAL . 2.9 m -50.49 -51.1 19.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.576 ' O ' HG12 ' A' ' 75' ' ' VAL . 0.0 OUTLIER -56.99 -40.39 76.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.869 ' O ' HG22 ' A' ' 77' ' ' VAL . 0.2 OUTLIER -75.48 -22.52 57.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 1.021 HG23 ' O ' ' A' ' 70' ' ' LEU . 94.9 t -73.45 -40.69 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.576 HG12 ' O ' ' A' ' 72' ' ' LYS . 9.5 p -74.78 -33.31 30.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.433 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -68.21 -54.36 18.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.869 HG22 ' O ' ' A' ' 73' ' ' LYS . 17.2 m -57.18 -50.54 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.493 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.8 OUTLIER -53.38 -41.23 65.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.493 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.5 tp10 -74.78 -28.01 60.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 76' ' ' ALA . 73.9 tt0 -72.68 -20.67 61.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.534 HD13 ' CD2' ' A' ' 38' ' ' TYR . 12.3 mt -83.2 -19.09 37.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.458 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.07 46.06 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.778 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -118.24 133.7 55.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 0.758 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.473 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.7 OUTLIER -141.54 14.48 2.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.251 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.473 ' HB2' ' O ' ' A' ' 84' ' ' GLU . 40.0 tt0 174.53 157.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.433 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 5.7 t -103.56 85.57 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 108.34 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 52.3 m-85 -56.6 -23.21 39.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.499 ' H ' HG21 ' A' ' 37' ' ' THR . 23.2 t -63.92 -15.37 58.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.056 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.72 -18.96 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 16.6 m-20 -112.26 -10.82 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.462 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 38.5 t80 -88.85 111.69 22.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.984 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 80.9 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -108.62 -4.02 17.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.518 ' HB3' ' OD1' ' A' ' 63' ' ' ASN . . . -66.52 -30.36 70.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.785 ' O ' HG23 ' A' ' 23' ' ' ILE . 10.5 p -72.88 -46.28 53.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.0 m-30 -67.35 -36.05 80.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.449 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -75.65 -41.58 41.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.523 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -67.22 -37.56 83.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.917 HG22 HG13 ' A' ' 74' ' ' VAL . 1.9 pp -81.59 -21.35 10.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.533 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 26.3 tt0 -96.62 -7.94 32.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 55' ' ' LYS . . . -65.42 -27.29 68.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.478 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 147.93 42.55 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.738 HG23 ' CA ' ' A' ' 48' ' ' ALA . 1.9 m -95.75 -49.71 5.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.77 . . . . 0.0 110.402 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.753 HD22 ' SG ' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -126.81 175.99 7.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.827 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.42 158.29 38.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 5.5 pm0 -153.76 143.14 21.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.406 ' HB2' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -56.71 120.74 8.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -80.44 -0.75 38.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.91 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.6 -9.41 10.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.91 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.36 102.16 6.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.588 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -73.7 131.35 41.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.319 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 106.3 -32.54 7.23 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.416 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -82.17 133.78 35.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 0.72 . . . . 0.0 110.345 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.751 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 24.4 m-85 -141.75 174.44 10.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 111.047 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.827 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 35.1 p90 -173.55 113.85 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.474 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 78.5 p -89.87 149.59 22.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -40.32 97.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.1 p -71.87 138.41 48.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.22 -26.31 17.31 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 35.6 m-20 -143.07 85.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 mm -70.27 -26.18 28.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.26 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -71.25 -28.66 64.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -58.98 -27.51 65.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.738 ' CA ' HG23 ' A' ' 27' ' ' THR . . . -67.36 -49.59 63.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.446 ' O ' HG12 ' A' ' 71' ' ' VAL . 1.7 pt-20 -59.13 -41.66 88.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.421 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.7 OUTLIER -69.95 -36.93 75.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.478 HD13 ' O ' ' A' ' 26' ' ' GLY . 13.0 mt -57.94 -52.6 64.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.893 ' CB ' HG21 ' A' ' 74' ' ' VAL . . . -65.37 -35.91 82.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 16.1 ttm180 -53.92 -46.51 71.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 58' ' ' LYS . 1.7 tp10 -77.9 -45.29 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -49.0 -53.68 18.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.813 ' CD2' HD22 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.66 -41.57 65.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.565 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 25.6 tt0 -63.39 -12.02 27.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 54' ' ' GLU . 12.3 tttp -79.92 -16.1 55.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -148.42 -121.91 1.21 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.47 1.106 . . . . 0.0 110.975 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' GLU . . . . . 0.4 ' C ' HG22 ' A' ' 61' ' ' VAL . 24.9 mt-10 -125.39 172.16 9.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 0.736 . . . . 0.0 110.335 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.628 HG21 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -160.75 179.69 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 59.0 m -100.3 -31.84 11.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.035 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ASN . . . . . 0.518 ' OD1' ' HB3' ' A' ' 18' ' ' ALA . 1.6 m120 -94.84 20.27 9.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -57.23 -16.26 7.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -40.37 -54.11 2.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.416 ' HB2' ' CB ' ' A' ' 69' ' ' GLU . 14.1 m-20 -136.23 113.22 10.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.571 HG23 ' CE2' ' A' ' 56' ' ' PHE . 2.0 p -53.8 -37.4 32.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.478 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 19.3 mm-40 -67.38 -28.92 68.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.416 ' CB ' ' HB2' ' A' ' 66' ' ' ASP . 3.1 tp10 -72.69 -44.41 61.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.813 HD22 ' CD2' ' A' ' 56' ' ' PHE . 5.5 tt -62.55 -54.49 39.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.494 HG22 ' O ' ' A' ' 67' ' ' VAL . 27.9 m -53.42 -45.77 57.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -58.25 -38.46 76.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -71.07 -28.68 64.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.917 HG13 HG22 ' A' ' 23' ' ' ILE . 85.4 t -68.72 -53.02 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 12.8 p -62.78 -34.25 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.05 -55.01 40.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.585 HG11 HG12 ' A' ' 23' ' ' ILE . 0.9 OUTLIER -62.33 -36.03 72.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.753 ' SG ' HD22 ' A' ' 28' ' ' LEU . 9.9 m -55.86 -50.51 70.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 108.331 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -72.9 -29.31 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.145 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -70.6 -21.57 62.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.469 HD12 HD11 ' A' ' 28' ' ' LEU . 9.7 mt -85.82 -18.84 31.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.84 48.51 0.37 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.123 . . . . 0.0 110.996 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.751 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -121.42 134.68 55.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 0.739 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.403 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 2.4 pt-20 -144.46 18.09 1.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.436 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 0.4 OUTLIER 172.2 155.5 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -101.49 88.08 3.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 108.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 37.8 t80 -55.4 -27.99 51.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.031 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.51 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 50.9 m -58.21 -15.96 11.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.044 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -56.45 -37.58 70.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.284 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -98.96 24.49 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.51 ' CB ' ' O ' ' A' ' 88' ' ' SER . 87.9 t80 -73.25 146.62 45.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.3 p30 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.995 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 15.2 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.013 -0.366 . . . . 0.0 110.013 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -131.12 161.47 32.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.425 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -62.81 -29.79 70.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.519 ' CG2' HG21 ' A' ' 77' ' ' VAL . 1.0 OUTLIER -76.51 -48.36 27.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.27 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.504 ' HA ' ' CG1' ' A' ' 23' ' ' ILE . 1.7 m-85 -64.29 -31.48 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -77.22 -41.65 30.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -65.61 -44.17 87.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.981 HG22 HG13 ' A' ' 74' ' ' VAL . 2.6 pp -67.71 -34.8 69.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 4.2 pt-20 -90.34 -3.07 57.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 110.25 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.487 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -65.92 -10.36 38.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 149.0 -14.18 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.382 1.051 . . . . 0.0 110.995 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.572 HG23 ' CB ' ' A' ' 48' ' ' ALA . 0.7 OUTLIER -56.51 -49.88 73.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 0.753 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.666 HD11 ' CD1' ' A' ' 23' ' ' ILE . 2.9 pp -132.9 174.66 10.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 1.07 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -137.93 159.83 40.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.624 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.8 OUTLIER -150.41 141.36 22.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -56.83 121.11 9.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 108.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.6 tp10 -81.01 -1.42 43.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.864 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.36 -8.88 10.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.864 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -128.67 97.87 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -71.82 123.67 23.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.01 -26.39 12.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.52 1.138 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.482 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.17 129.51 35.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 110.39 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.837 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 33.1 m-85 -140.62 173.39 11.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 111.032 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 1.07 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 16.2 p90 -168.34 121.4 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.1 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.484 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 46.3 t -97.63 144.66 27.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -39.98 97.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 5.1 p -71.53 138.92 49.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.966 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.19 -25.18 19.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.026 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -143.35 84.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.483 ' O ' HG23 ' A' ' 75' ' ' VAL . 1.7 mm -70.24 -33.39 54.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 45.6 m -69.82 -25.83 63.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.051 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.441 ' HG3' ' CD1' ' A' ' 51' ' ' LEU . 10.9 tp10 -58.36 -26.93 63.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.572 ' CB ' HG23 ' A' ' 27' ' ' THR . . . -65.5 -49.14 70.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -64.78 -32.45 74.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.69 -57.65 5.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.514 ' O ' ' CG ' ' A' ' 55' ' ' LYS . 20.3 mt -55.21 -36.18 65.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.942 ' HB1' HG21 ' A' ' 74' ' ' VAL . . . -71.98 -38.87 69.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 35.1 ttp180 -56.7 -48.3 77.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.462 ' O ' ' N ' ' A' ' 58' ' ' LYS . 25.1 tp10 -77.59 -45.22 25.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.514 ' CG ' ' O ' ' A' ' 51' ' ' LEU . 42.1 mmtt -49.93 -53.88 23.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.773 ' CD2' HD12 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.21 -36.13 69.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.4 tp10 -71.46 -12.86 61.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.501 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.5 OUTLIER -100.79 -15.68 17.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -116.97 -121.89 3.27 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 58.4 tt0 -124.71 167.38 14.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 0.742 . . . . 0.0 110.262 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.744 HG11 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -155.84 152.29 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.277 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 27.8 t -107.72 -15.12 14.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 9.9 m-80 -126.26 19.87 7.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.443 ' C ' ' N ' ' A' ' 66' ' ' ASP . 5.4 p90 -46.98 -23.57 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 111.005 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -40.42 -29.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.443 ' N ' ' C ' ' A' ' 64' ' ' PHE . 28.6 m-20 -136.06 103.0 5.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 68' ' ' GLU . 0.8 OUTLIER -68.88 -47.81 73.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.476 ' N ' ' CG2' ' A' ' 67' ' ' VAL . 2.1 tt0 -58.87 -35.54 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.416 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 30.0 tt0 -71.24 -41.86 69.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.773 HD12 ' CD2' ' A' ' 56' ' ' PHE . 1.7 tm? -60.31 -53.35 58.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.459 ' CG1' ' HG3' ' A' ' 53' ' ' ARG . 30.6 m -54.95 -46.08 76.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.409 ' HG2' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -60.08 -36.89 78.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.409 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 0.9 OUTLIER -67.32 -30.66 70.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.966 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.981 HG13 HG22 ' A' ' 23' ' ' ILE . 24.9 t -70.02 -57.56 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 109.351 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.483 HG23 ' O ' ' A' ' 45' ' ' ILE . 0.3 OUTLIER -58.22 -34.6 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -62.74 -53.81 48.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.697 ' CG1' HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -57.85 -46.06 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.604 ' SG ' HD23 ' A' ' 28' ' ' LEU . 82.2 m -52.54 -50.33 63.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -66.14 -29.09 69.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -73.5 -21.02 60.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.473 HD22 ' HA ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER -84.66 -18.01 36.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.459 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.1 58.11 0.5 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.837 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -130.28 135.53 48.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.445 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 3.9 mt-10 -140.87 20.64 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 110.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.482 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.0 OUTLIER 163.97 160.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.3 t -103.53 86.63 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 108.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 29.9 t80 -56.06 -27.74 54.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.482 ' H ' HG21 ' A' ' 37' ' ' THR . 66.0 m -58.6 -16.25 15.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.015 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -54.5 -18.06 3.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.306 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 88' ' ' SER . 14.0 t0 -90.04 20.5 4.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 88' ' ' SER . 7.0 p90 -62.77 149.96 42.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 t70 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 -179.995 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.5 m . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.997 -0.371 . . . . 0.0 109.997 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -101.29 -12.48 18.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.346 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -55.53 -51.51 66.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.884 ' O ' HG22 ' A' ' 23' ' ' ILE . 2.2 m -56.33 -52.18 54.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.541 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 2.4 m-30 -50.82 -40.76 56.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.418 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.4 OUTLIER -60.59 -47.11 94.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.45 ' HB2' ' CD2' ' A' ' 56' ' ' PHE . . . -60.73 -55.87 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 1.073 HG21 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -66.27 -12.22 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.541 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.3 tp10 -94.63 -24.33 17.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -52.53 -26.43 13.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.91 52.44 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.477 1.111 . . . . 0.0 111.001 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.943 HG22 HD23 ' A' ' 28' ' ' LEU . 1.8 m -94.31 -48.1 6.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.749 . . . . 0.0 110.396 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.943 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.85 175.12 6.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.744 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.15 152.55 47.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.602 ' HB3' ' CD1' ' A' ' 38' ' ' TYR . 1.3 pm0 -146.78 139.72 25.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.435 ' SG ' HG13 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -57.37 115.28 2.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.108 . . . . 0.0 108.287 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 28.4 tt0 -79.2 2.9 19.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.922 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.85 -10.26 10.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.922 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.36 106.33 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.614 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -73.76 120.26 19.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.62 -8.49 30.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.527 HG21 ' HB2' ' A' ' 88' ' ' SER . 71.8 p -96.49 132.35 42.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 0.772 . . . . 0.0 110.397 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.768 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 32.4 m-85 -142.51 165.15 28.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.744 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 37.6 p90 -173.2 113.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 111.043 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.477 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 41.2 p -89.17 149.08 23.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.2 OUTLIER -40.21 97.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' SER . 24.6 p -71.11 138.62 49.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.49 -26.82 13.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -143.94 83.23 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 0.781 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -71.88 -38.06 63.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 36.7 p -68.69 -28.36 66.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -58.97 -27.66 65.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.908 ' HA ' HD12 ' A' ' 51' ' ' LEU . . . -70.45 -31.02 68.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.513 ' O ' HG12 ' A' ' 71' ' ' VAL . 1.0 OUTLIER -76.26 -43.74 40.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.519 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.3 pt-20 -62.75 -47.45 83.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.953 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -72.25 -27.54 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.27 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.891 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -68.8 -44.29 73.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.515 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 2.1 ptp180 -67.64 -40.14 84.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.445 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 33.6 tp10 -65.61 -53.14 45.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -53.75 -52.32 60.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.45 ' CD2' ' HB2' ' A' ' 22' ' ' ALA . 1.5 t80 -68.03 -30.11 69.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 111.015 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.563 ' HG3' ' CZ ' ' A' ' 64' ' ' PHE . 6.3 tm-20 -73.3 -20.18 60.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.254 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.2 tptt -81.7 3.39 25.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -134.36 -67.15 0.07 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.512 1.133 . . . . 0.0 110.994 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 62' ' ' SER . 3.3 mm-40 -123.7 -174.12 2.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 0.746 . . . . 0.0 110.256 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.744 HG23 ' O ' ' A' ' 61' ' ' VAL . 0.6 OUTLIER 45.24 25.73 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.426 ' N ' ' C ' ' A' ' 60' ' ' GLU . 89.2 p -68.32 -8.57 41.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.019 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -78.72 -8.9 59.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.563 ' CZ ' ' HG3' ' A' ' 57' ' ' GLU . 93.3 m-85 55.76 49.7 15.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 19.5 m-20 -105.84 -38.48 6.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -112.99 22.94 13.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.47 ' CG2' ' HD3' ' A' ' 53' ' ' ARG . 7.3 p -56.81 -46.08 83.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.435 ' HA ' HG22 ' A' ' 71' ' ' VAL . 31.9 mm-40 -63.63 -34.84 78.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.513 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 6.7 tp10 -74.75 -29.85 61.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.279 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.895 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.5 OUTLIER -74.04 -51.09 16.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.513 HG12 ' O ' ' A' ' 49' ' ' GLU . 29.8 m -60.38 -43.24 93.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.9 tppt? -66.44 -52.32 47.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 1.032 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -55.57 -35.33 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.895 HG23 ' O ' ' A' ' 70' ' ' LEU . 54.9 t -68.63 -57.8 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.2 t -52.62 -34.41 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.66 -40.59 88.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 1.073 HG11 HG21 ' A' ' 23' ' ' ILE . 39.8 t -68.14 -48.1 75.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 26.1 m -56.24 -51.22 68.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -66.88 -33.99 76.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.42 ' N ' ' HG3' ' A' ' 79' ' ' GLU . 14.0 tt0 -68.91 -22.34 64.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.523 HD12 HD11 ' A' ' 28' ' ' LEU . 11.3 mt -86.17 -19.31 30.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.448 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.22 52.76 0.41 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.535 1.147 . . . . 0.0 110.961 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.768 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -127.87 134.27 49.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.411 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 11.0 mp0 -142.18 17.97 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.441 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.4 tt0 173.17 158.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.43 ' SG ' HG21 ' A' ' 37' ' ' THR . 1.4 t -106.0 89.68 3.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -55.35 -29.74 58.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.527 ' HB2' HG21 ' A' ' 37' ' ' THR . 41.8 m -56.18 -16.96 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.407 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -55.72 -40.65 72.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -98.72 24.15 7.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 88' ' ' SER . 1.0 OUTLIER -65.51 109.32 2.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 111.048 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 92' ' ' ASP . . . . . 0.402 ' O ' ' CE1' ' A' ' 91' ' ' PHE . 11.1 m-20 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.5 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 43.22 31.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.283 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.523 ' CB ' HG21 ' A' ' 61' ' ' VAL . . . -64.12 -42.04 97.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.558 HG13 ' N ' ' A' ' 20' ' ' TYR . 13.7 p -69.09 -55.21 16.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.558 ' N ' HG13 ' A' ' 19' ' ' VAL . 2.8 m-85 -49.85 -46.17 51.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.603 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 7.0 tt -69.7 -33.2 55.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 19' ' ' VAL . . . -60.06 -32.81 71.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.582 ' CG2' HG13 ' A' ' 74' ' ' VAL . 0.1 OUTLIER -100.53 -21.46 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' A' ' 20' ' ' TYR . 6.6 mt-10 -97.16 7.51 46.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.603 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -77.49 -5.66 50.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.57 -16.13 1.44 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.51 HG22 ' O ' ' A' ' 23' ' ' ILE . 0.3 OUTLIER -64.06 -32.63 74.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 0.747 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.544 ' HG ' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -121.73 142.46 50.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.801 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.78 139.45 52.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.545 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 1.2 pp20? -140.37 144.16 36.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.404 ' O ' ' OE1' ' A' ' 30' ' ' GLU . 0.1 OUTLIER -58.61 123.08 15.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -80.26 -2.73 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.88 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.84 -8.31 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.88 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.73 98.2 4.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.611 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.419 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 pt-20 -71.88 122.79 21.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.86 -25.33 17.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.462 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.76 115.77 27.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 0.76 . . . . 0.0 110.408 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.822 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.3 m-85 -126.53 175.44 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.801 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 18.5 p90 -172.17 118.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.544 ' CB ' ' HG ' ' A' ' 28' ' ' LEU . 18.1 p -93.12 152.45 19.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -49.12 95.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.428 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.5 t -70.35 139.64 52.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.5 -26.92 12.12 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 29.0 t0 -144.63 83.69 1.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 0.797 . . . . 0.0 109.336 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.525 HD13 ' SG ' ' A' ' 78' ' ' CYS . 0.8 OUTLIER -71.7 -31.62 42.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.083 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.473 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 71.5 m -61.32 -24.51 66.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.598 ' CG ' HD12 ' A' ' 51' ' ' LEU . 1.8 tt0 -58.19 -24.6 59.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -63.21 -50.33 70.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.473 ' CG ' ' O ' ' A' ' 46' ' ' SER . 8.9 pt-20 -70.03 -37.59 75.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.422 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 4.0 mm-40 -59.93 -59.17 5.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.138 . . . . 0.0 110.288 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.598 HD12 ' CG ' ' A' ' 47' ' ' GLU . 12.9 mt -58.65 -37.91 76.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.976 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -65.96 -34.3 77.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.711 ' HG3' HG11 ' A' ' 71' ' ' VAL . 27.0 mtp85 -65.43 -43.9 89.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.334 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 61.2 tt0 -72.07 -55.41 7.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.419 ' HD2' ' N ' ' A' ' 55' ' ' LYS . 0.3 OUTLIER -52.43 -52.52 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.873 ' CD2' HD12 ' A' ' 70' ' ' LEU . 24.4 t80 -65.99 -31.34 72.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.491 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 1.9 tm-20 -67.13 -29.16 68.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.8 mtpm? -98.3 3.49 48.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -145.19 84.08 0.19 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.15 157.24 8.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 0.765 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.666 ' CG1' ' CE2' ' A' ' 56' ' ' PHE . 7.4 p -158.7 169.36 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.555 ' N ' HG22 ' A' ' 61' ' ' VAL . 37.0 t -66.11 -9.46 31.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 110.021 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ASN . . . . . 0.446 ' HB3' ' CD2' ' A' ' 70' ' ' LEU . 23.3 m120 -87.37 -12.13 47.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.273 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.459 ' CD1' ' O ' ' A' ' 61' ' ' VAL . 0.4 OUTLIER -53.92 -18.37 3.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 64' ' ' PHE . 19.1 t0 -40.29 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.434 ' N ' ' C ' ' A' ' 64' ' ' PHE . 64.0 m-20 -153.01 101.52 2.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 21.4 t -63.02 -59.43 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.26 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.422 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 10.9 pt-20 -48.72 -41.31 31.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.43 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 29.1 tt0 -68.66 -40.55 80.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.873 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -61.03 -53.83 52.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.711 HG11 ' HG3' ' A' ' 53' ' ' ARG . 26.0 m -56.16 -40.73 66.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -58.09 -42.07 84.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.2 mptt -68.87 -28.77 67.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.338 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.976 HG11 ' HB2' ' A' ' 52' ' ' ALA . 61.2 t -67.43 -57.33 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -60.0 -34.16 55.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.235 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -60.73 -48.33 82.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -43.71 97.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.525 ' SG ' HD13 ' A' ' 45' ' ' ILE . 7.5 t -52.07 -50.03 62.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 108.286 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 -72.73 -28.68 62.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -68.52 -20.57 64.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 5.1 mt -83.39 -17.46 42.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.21 39.35 0.08 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.822 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -113.33 132.99 55.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 2.1 mp0 -138.88 25.07 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.546 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.8 mt-10 158.97 162.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.2 t -105.98 85.7 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 108.355 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -54.98 -28.09 49.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.132 . . . . 0.0 110.986 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.468 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 69.6 m -58.65 -15.13 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.13 -40.23 73.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 108.342 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -87.57 -10.69 50.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.468 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 29.2 t80 -85.36 126.19 33.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.118 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 60.7 mt-10 -108.58 160.06 16.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.639 ' HB3' ' CE2' ' A' ' 64' ' ' PHE . . . -65.72 -30.85 71.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.845 ' O ' HG23 ' A' ' 23' ' ' ILE . 13.1 p -77.31 -46.47 28.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.515 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.5 m-30 -65.23 -32.82 74.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.58 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 3.5 tp -77.64 -43.85 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.14 -34.82 78.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 1.069 HG22 HG13 ' A' ' 74' ' ' VAL . 1.8 pp -82.83 -26.58 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 29.8 tt0 -99.69 4.76 45.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -78.03 1.46 20.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.42 -9.6 3.49 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.606 HG22 HD23 ' A' ' 28' ' ' LEU . 0.5 OUTLIER -57.33 -48.76 78.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 110.396 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.606 HD23 HG22 ' A' ' 27' ' ' THR . 0.8 OUTLIER -135.79 172.1 13.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.335 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.938 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -129.34 154.34 46.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.588 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -145.11 147.95 33.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -81.13 138.62 35.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 108.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -101.84 19.26 18.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.746 HG13 ' CE1' ' A' ' 34' ' ' HIS . 1.5 p -105.92 -34.56 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.746 ' CE1' HG13 ' A' ' 33' ' ' VAL . 0.2 OUTLIER -136.35 100.64 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.6 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.6 mm-40 -59.81 138.73 57.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.96 -31.28 7.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.458 1.099 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.467 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -86.88 115.52 24.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.38 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.804 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 6.1 m-85 -131.91 175.5 9.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.938 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 30.6 p90 -172.73 112.63 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.486 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 91.7 p -87.54 152.11 22.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -40.64 96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.475 ' N ' ' O ' ' A' ' 40' ' ' SER . 32.5 t -71.97 138.61 48.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.98 -28.09 11.77 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -145.24 84.28 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -70.66 -34.84 58.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.2 p -67.86 -25.64 65.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.9 tp10 -60.28 -25.36 65.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.605 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -65.18 -50.37 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.48 ' CG ' ' O ' ' A' ' 46' ' ' SER . 6.7 pt-20 -67.85 -37.01 81.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 65.2 tt0 -63.3 -59.78 4.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.346 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.921 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -61.29 -27.39 68.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.915 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.44 -36.76 76.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.539 ' HB2' HG11 ' A' ' 71' ' ' VAL . 0.7 OUTLIER -68.78 -40.12 79.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.577 1.173 . . . . 0.0 110.354 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -72.36 -56.51 5.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.496 ' HG3' HD21 ' A' ' 51' ' ' LEU . 23.9 mmtm -53.02 -51.53 61.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.351 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.722 ' CE2' ' CD1' ' A' ' 70' ' ' LEU . 41.3 t80 -63.54 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 37.6 tp10 -74.95 -9.09 58.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 32.3 tptt -77.54 0.67 22.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 128.57 66.6 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' GLU . . . . . 0.57 ' HG2' ' CD2' ' A' ' 56' ' ' PHE . 12.6 tp10 -126.23 166.99 16.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 0.764 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.537 HG12 ' CE2' ' A' ' 56' ' ' PHE . 9.8 p -34.94 140.32 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 48.2 t -128.12 12.49 6.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ASN . . . . . 0.446 ' H ' HG22 ' A' ' 61' ' ' VAL . 3.9 m120 -103.52 1.32 32.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.639 ' CE2' ' HB3' ' A' ' 18' ' ' ALA . 2.9 m-85 -88.92 -179.61 5.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.955 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.42 ' CB ' ' HG2' ' A' ' 69' ' ' GLU . 4.1 m-20 -52.17 177.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -58.16 156.06 10.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.532 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.1 p -56.32 -37.27 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.5 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 7.1 tt0 -67.22 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 110.245 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' A' ' 72' ' ' LYS . 39.0 tp10 -72.48 -31.72 65.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.722 ' CD1' ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -74.88 -53.89 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.539 HG11 ' HB2' ' A' ' 53' ' ' ARG . 20.1 m -50.72 -48.23 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.455 ' HG2' ' O ' ' A' ' 69' ' ' GLU . 0.5 OUTLIER -61.83 -38.34 87.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 0.0 OUTLIER -70.23 -28.11 65.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 1.069 HG13 HG22 ' A' ' 23' ' ' ILE . 62.9 t -67.01 -57.25 10.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 3.1 p -61.31 -33.82 58.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -57.99 -54.41 47.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.538 HG11 HG12 ' A' ' 23' ' ' ILE . 1.0 OUTLIER -55.97 -47.98 79.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.467 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -52.44 -40.98 62.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 108.32 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.467 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 50.0 tt0 -74.77 -30.87 61.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 70.2 mt-10 -70.06 -20.83 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.141 . . . . 0.0 110.279 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.466 HD13 ' CD2' ' A' ' 38' ' ' TYR . 19.9 mt -84.33 -18.04 37.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.15 53.5 0.54 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.53 1.144 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.804 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -130.97 135.4 47.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.264 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.539 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 0.1 OUTLIER -141.93 22.71 2.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.2 OUTLIER 157.69 148.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.289 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.467 ' HA ' HG22 ' A' ' 37' ' ' THR . 29.0 p -106.21 111.92 24.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 108.321 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' PHE . . . . . 0.44 ' O ' ' N ' ' A' ' 91' ' ' PHE . 54.1 p90 -68.77 -13.86 62.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.565 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.5 m -59.18 -48.4 81.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 6.5 m -61.73 -16.66 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 108.325 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 29.5 m-20 -104.11 -10.02 18.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 109.338 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.44 ' N ' ' O ' ' A' ' 87' ' ' PHE . 30.4 t80 -79.44 107.45 12.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.956 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -110.67 -6.85 14.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.558 ' HB1' ' HB3' ' A' ' 62' ' ' SER . . . -52.53 -50.41 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.552 ' O ' HG23 ' A' ' 23' ' ' ILE . 9.9 p -61.82 -52.06 65.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.523 ' N ' HG13 ' A' ' 19' ' ' VAL . 1.5 m-30 -50.89 -29.8 12.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.456 HD13 ' HA ' ' A' ' 21' ' ' ILE . 0.4 OUTLIER -75.16 -50.6 23.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.333 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.35 -36.87 34.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.992 HG21 HG21 ' A' ' 77' ' ' VAL . 2.2 pt -81.33 -32.25 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -72.61 -12.41 61.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.467 ' HB1' ' CE ' ' A' ' 55' ' ' LYS . . . -64.34 -13.71 51.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.461 ' O ' HD11 ' A' ' 51' ' ' LEU . . . 124.73 36.35 0.6 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.787 HG23 HD12 ' A' ' 28' ' ' LEU . 0.5 OUTLIER -94.93 -32.47 13.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 0.754 . . . . 0.0 110.426 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.787 HD12 HG23 ' A' ' 27' ' ' THR . 0.3 OUTLIER -120.94 164.07 17.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.654 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.67 133.48 50.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.604 ' CD ' ' CE2' ' A' ' 38' ' ' TYR . 5.7 pm0 -149.41 149.4 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.292 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 68.2 m -82.58 139.23 33.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 108.306 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -98.36 19.21 14.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.536 HG13 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -106.77 -33.2 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.609 ' CD2' ' OG ' ' A' ' 88' ' ' SER . 9.0 p-80 -134.59 97.03 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.598 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -65.1 145.8 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.64 -30.14 8.76 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.81 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -97.71 115.27 27.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 0.783 . . . . 0.0 110.381 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.618 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.4 m-85 -130.88 176.05 8.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.654 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 25.1 p90 -173.29 119.05 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.482 ' HB2' HD21 ' A' ' 28' ' ' LEU . 19.5 t -83.2 152.44 25.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.972 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.424 ' C ' ' O ' ' A' ' 40' ' ' SER . 17.1 p-10 -38.64 96.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.48 ' N ' ' O ' ' A' ' 40' ' ' SER . 3.0 t -67.1 133.04 49.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.033 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.03 -30.8 8.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.454 1.096 . . . . 0.0 111.032 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -148.32 83.34 1.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.772 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.1 pt -72.44 -29.71 32.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 41.8 m -72.66 -25.57 61.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.8 tt0 -57.56 -30.15 65.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.766 ' HA ' HD22 ' A' ' 51' ' ' LEU . . . -70.21 -36.56 74.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.778 ' HB3' HG23 ' A' ' 75' ' ' VAL . 0.3 OUTLIER -71.95 -36.71 69.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.415 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 7.5 mt-10 -72.25 -58.47 3.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 1.095 HD23 ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -58.23 -26.51 62.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 1.095 ' N ' HD23 ' A' ' 51' ' ' LEU . . . -72.57 -46.01 56.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.582 ' CB ' ' CG1' ' A' ' 71' ' ' VAL . 0.1 OUTLIER -57.61 -44.27 85.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.507 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 12.7 tt0 -76.3 -33.3 59.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.467 ' CE ' ' HB1' ' A' ' 25' ' ' ALA . 16.1 mmmt -61.1 -53.23 59.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.66 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.66 -40.78 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.996 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.596 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 68.7 tt0 -55.07 -40.88 70.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 110.315 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -84.4 -15.06 47.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -104.1 -116.65 4.24 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 18.5 tp10 -124.24 166.48 15.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 0.751 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.564 ' HB ' ' CD1' ' A' ' 64' ' ' PHE . 0.6 OUTLIER -122.25 114.73 43.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.558 ' HB3' ' HB1' ' A' ' 18' ' ' ALA . 22.7 t -90.33 88.13 7.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 110.018 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 22.1 m120 55.75 55.67 6.88 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.564 ' CD1' ' HB ' ' A' ' 61' ' ' VAL . 1.0 OUTLIER -93.3 125.02 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 17.4 t0 -81.06 -52.79 7.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.424 ' O ' ' N ' ' A' ' 69' ' ' GLU . 11.7 m-20 -146.89 140.82 25.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.469 ' O ' HG22 ' A' ' 71' ' ' VAL . 3.0 p -48.92 -42.94 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.471 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 28.0 mt-10 -67.17 -27.06 66.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.424 ' N ' ' O ' ' A' ' 66' ' ' ASP . 12.6 tt0 -73.87 -47.59 37.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.67 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.0 OUTLIER -60.03 -54.09 50.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.582 ' CG1' ' CB ' ' A' ' 53' ' ' ARG . 32.1 m -53.26 -52.04 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.502 ' N ' HG23 ' A' ' 71' ' ' VAL . 21.1 tttt -54.15 -34.31 60.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.927 ' O ' HG13 ' A' ' 77' ' ' VAL . 17.1 mmmt -72.24 -29.83 64.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.945 HG13 HG22 ' A' ' 23' ' ' ILE . 60.7 t -72.25 -44.35 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.778 HG23 ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -71.74 -33.04 47.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -63.15 -47.61 81.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.992 HG21 HG21 ' A' ' 23' ' ' ILE . 5.1 m -68.48 -35.28 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.44 ' HB2' HD11 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -56.22 -50.79 70.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 108.262 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.92 -40.22 68.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -62.29 -18.95 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.548 HD12 HD22 ' A' ' 28' ' ' LEU . 10.4 mt -82.31 -14.79 54.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.83 38.53 0.06 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.618 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -121.46 128.57 52.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 0.783 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.531 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 1.4 pp20? -149.71 18.85 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.531 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 175.11 135.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.342 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.81 ' HA ' HG22 ' A' ' 37' ' ' THR . 26.5 p -107.78 89.95 3.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 108.313 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -57.99 -15.13 7.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.613 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.3 OUTLIER -59.87 -32.74 70.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.975 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.1 m -64.84 -16.82 63.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 108.329 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -106.62 3.74 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.334 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.613 ' CD1' ' O ' ' A' ' 88' ' ' SER . 0.1 OUTLIER -64.19 151.94 42.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.9 t70 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 109.305 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.972 -0.381 . . . . 0.0 109.972 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -90.6 -3.82 57.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.521 ' HB1' ' HB ' ' A' ' 61' ' ' VAL . . . -54.96 -51.54 65.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.823 ' O ' HG22 ' A' ' 23' ' ' ILE . 6.5 p -55.2 -56.36 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.542 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 1.8 m-30 -49.1 -36.19 18.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.506 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -63.97 -52.22 59.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' HG22 ' A' ' 21' ' ' ILE . . . -53.98 -53.74 48.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.823 HG22 ' O ' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -66.55 -18.78 24.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 48.6 mt-10 -98.84 -0.35 42.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB2' ' HG2' ' A' ' 55' ' ' LYS . . . -70.36 -4.62 23.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.92 -0.17 4.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 0.0 111.041 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.685 HG23 ' HA ' ' A' ' 48' ' ' ALA . 0.9 OUTLIER -56.63 -45.18 81.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 110.393 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.751 HD11 HD11 ' A' ' 23' ' ' ILE . 3.2 pp -139.73 174.52 10.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.988 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -139.41 165.27 27.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.619 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 17.1 pm0 -161.46 146.55 13.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.483 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.8 OUTLIER -60.19 120.42 9.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 108.266 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -74.08 -1.14 18.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -106.69 -27.3 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.495 ' CD2' ' N ' ' A' ' 34' ' ' HIS . 1.4 m170 -100.53 92.67 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.612 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -68.9 119.75 13.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.087 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 108.92 -31.58 7.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.433 ' OG1' ' CB ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -83.79 130.88 34.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 110.422 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.857 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 32.9 m-85 -142.06 177.95 7.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.097 . . . . 0.0 110.995 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.988 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 34.6 p90 -167.9 113.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' SER . 4.2 p -92.66 147.47 22.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.45 ' CB ' ' OE1' ' A' ' 47' ' ' GLU . 0.8 OUTLIER -42.98 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.273 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' SER . 21.6 p -71.35 138.86 49.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 110.033 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.82 -27.44 12.06 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -144.78 83.44 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -72.11 -27.45 27.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 66.7 m -66.67 -25.68 66.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.46 ' HG3' HD12 ' A' ' 51' ' ' LEU . 1.1 pt-20 -58.2 -27.72 64.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.685 ' HA ' HG23 ' A' ' 27' ' ' THR . . . -60.78 -46.24 91.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.492 ' CG ' ' HB ' ' A' ' 75' ' ' VAL . 36.9 mt-10 -68.2 -44.44 75.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 41.9 tp10 -55.27 -58.8 6.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.46 HD12 ' HG3' ' A' ' 47' ' ' GLU . 11.5 mt -59.66 -35.05 73.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.966 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -61.81 -43.52 98.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -27.93 65.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 110.297 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 -67.97 -53.77 23.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.58 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 45.2 tptt -71.18 -37.58 72.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.482 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 3.3 t80 -61.96 -51.58 67.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.41 ' CG ' ' N ' ' A' ' 58' ' ' LYS . 8.6 pt-20 -65.3 -40.86 94.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.337 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.41 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 7.9 mtmp? -82.28 3.59 26.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -163.05 81.22 0.13 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.983 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 -54.43 134.16 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.753 . . . . 0.0 110.287 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.547 HG23 ' H ' ' A' ' 64' ' ' PHE . 7.1 m -75.29 158.5 5.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 31.2 t -68.79 -40.62 79.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.005 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -60.18 -19.56 54.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.547 ' H ' HG23 ' A' ' 61' ' ' VAL . 6.9 t80 52.75 32.99 13.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -66.92 169.63 7.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -66.61 140.68 57.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.507 HG13 ' N ' ' A' ' 68' ' ' GLU . 11.4 p -57.91 -52.91 52.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.507 ' N ' HG13 ' A' ' 67' ' ' VAL . 72.7 tt0 -58.4 -33.45 69.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.329 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.5 tp10 -71.54 -38.86 71.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.805 ' O ' HG23 ' A' ' 74' ' ' VAL . 1.1 tm? -67.12 -54.09 24.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.484 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 26.4 m -53.86 -42.95 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 27.5 tttt -62.72 -37.99 88.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 15.4 tttp -75.08 -24.71 58.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.966 HG11 ' HB2' ' A' ' 52' ' ' ALA . 70.0 t -68.21 -57.41 9.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.492 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 3.6 p -62.99 -38.02 80.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -54.05 -53.89 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.599 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -63.36 -40.58 89.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.432 ' SG ' ' CB ' ' A' ' 40' ' ' SER . 6.6 t -51.92 -50.38 61.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -74.28 -28.89 61.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 -68.13 -20.06 64.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 110.31 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 4.2 mt -82.9 -17.73 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.2 50.51 0.5 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.563 1.165 . . . . 0.0 110.982 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.857 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -138.0 130.33 29.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 56.1 mt-10 -134.96 28.37 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.567 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.4 mm-40 161.9 158.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' ND1' ' A' ' 34' ' ' HIS . 43.4 t -92.82 79.13 4.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 108.266 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 87' ' ' PHE . . . . . 0.45 ' O ' ' N ' ' A' ' 91' ' ' PHE . 79.3 t80 -39.94 -49.02 2.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -49.85 -41.91 46.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.944 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.7 OUTLIER -60.87 -31.24 70.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 108.272 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 90' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 87' ' ' PHE . 22.7 m-20 -93.29 -9.13 40.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 87' ' ' PHE . 13.9 t80 -87.02 104.71 16.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 109.336 179.933 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 10.8 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.496 ' HG2' HG12 ' A' ' 19' ' ' VAL . 61.1 tt0 -107.77 158.52 17.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -53.15 -51.65 61.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.85 ' CG2' HG21 ' A' ' 77' ' ' VAL . 0.2 OUTLIER -53.93 -55.75 12.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.532 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -56.99 -26.92 60.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.464 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -71.59 -38.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.477 ' O ' ' CG2' ' A' ' 27' ' ' THR . . . -70.8 -47.03 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.771 HG22 ' HA ' ' A' ' 74' ' ' VAL . 1.5 pp -68.16 -23.25 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 86.4 mt-10 -98.45 -11.57 22.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.817 ' HB1' ' CD ' ' A' ' 55' ' ' LYS . . . -52.18 -26.77 12.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 135.98 39.86 0.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.609 ' HB ' ' HB1' ' A' ' 48' ' ' ALA . 0.2 OUTLIER -95.59 -45.03 7.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.431 0.724 . . . . 0.0 110.429 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.591 HD23 ' HB2' ' A' ' 78' ' ' CYS . 0.4 OUTLIER -122.43 174.09 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.83 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -135.44 155.17 50.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.627 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.3 pm0 -151.14 141.44 22.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.425 ' HB2' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -56.72 118.86 5.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -80.3 1.06 30.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.538 HG23 ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -107.61 -12.69 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.538 ' CE1' HG23 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -126.66 91.82 3.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.611 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -64.91 126.88 29.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.9 -31.72 7.07 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.515 1.135 . . . . 0.0 111.041 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.411 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -85.05 135.56 33.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 0.0 110.411 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.762 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 28.4 m-85 -141.56 175.59 9.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.83 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 27.9 p90 -174.86 111.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.999 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.472 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 65.6 p -85.38 151.67 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.023 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.95 97.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.455 ' N ' ' O ' ' A' ' 40' ' ' SER . 13.3 t -71.11 136.69 48.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.06 -29.94 9.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.71 81.4 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 0.727 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -73.28 -25.24 21.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 2.4 m -72.69 -26.06 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -58.92 -37.38 76.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.609 ' HB1' ' HB ' ' A' ' 27' ' ' THR . . . -65.46 -32.4 74.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.438 ' HG3' ' CG1' ' A' ' 71' ' ' VAL . 1.0 OUTLIER -71.61 -50.41 31.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.304 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.09 -47.32 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.234 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.991 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.79 -44.36 90.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.718 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -67.05 -34.38 77.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.568 ' HA ' ' CD2' ' A' ' 56' ' ' PHE . 24.7 ttm180 -60.78 -43.44 98.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.266 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 26.8 mm-40 -77.89 -33.41 51.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.817 ' CD ' ' HB1' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -61.73 -54.14 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.67 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.56 -37.25 68.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.509 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 24.9 tt0 -58.85 -35.26 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.458 ' CG ' ' O ' ' A' ' 58' ' ' LYS . 12.6 tttm -81.62 -3.73 54.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.158 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -146.66 84.23 0.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.522 1.139 . . . . 0.0 111.052 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -53.77 157.41 2.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 0.77 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' VAL . . . . . . . . . . . . . 1.2 m -94.79 127.74 46.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.9 t -51.4 -21.72 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.981 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 5.3 m120 -98.72 -143.15 0.32 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 58.6 m-85 -115.65 145.47 42.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.959 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -172.92 179.77 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -141.89 161.51 37.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.983 ' O ' HG22 ' A' ' 71' ' ' VAL . 14.5 p -67.92 -53.56 29.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.536 ' N ' HG13 ' A' ' 67' ' ' VAL . 2.6 tp10 -60.62 -31.07 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -75.38 -42.33 54.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.1 . . . . 0.0 110.27 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 1.003 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.3 OUTLIER -63.76 -53.64 47.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.25 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.983 HG22 ' O ' ' A' ' 67' ' ' VAL . 6.9 m -62.16 -37.9 79.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.481 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -63.78 -42.06 97.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.48 ' HG2' ' CG2' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -71.66 -25.65 62.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 1.003 HG23 ' O ' ' A' ' 70' ' ' LEU . 98.5 t -72.06 -55.7 12.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 4.3 p -67.55 -33.89 64.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 72' ' ' LYS . . . -64.25 -52.38 59.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.155 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.85 HG21 ' CG2' ' A' ' 19' ' ' VAL . 2.6 t -61.99 -48.63 87.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.591 ' HB2' HD23 ' A' ' 28' ' ' LEU . 2.0 t -56.72 -40.19 75.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 108.283 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -74.92 -29.09 60.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 17.3 mt-10 -73.46 -21.34 60.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.462 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.2 mt -84.17 -18.95 35.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.462 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.1 45.92 0.21 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.504 1.128 . . . . 0.0 111.063 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.762 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -116.19 137.48 52.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.468 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 15.7 mt-10 -143.37 23.9 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 110.329 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.468 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 162.53 152.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.428 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -99.15 89.06 4.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 108.322 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' PHE . . . . . 0.475 ' CD1' ' C ' ' A' ' 87' ' ' PHE . 2.2 p90 -56.24 -28.21 57.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.472 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 23.0 m -57.81 -15.87 9.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -56.64 -40.28 75.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 0.0 108.276 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 28.7 t0 -87.67 -10.59 50.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.472 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 46.7 t80 -85.88 127.42 34.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 70.0 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.016 -0.365 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -67.95 171.71 6.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -71.24 -31.31 67.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.703 ' O ' HG23 ' A' ' 23' ' ' ILE . 14.1 p -68.07 -49.05 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -61.95 -42.99 99.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.481 ' CG2' ' CZ ' ' A' ' 56' ' ' PHE . 0.5 OUTLIER -69.17 -39.96 79.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.434 ' HB2' ' CD2' ' A' ' 56' ' ' PHE . . . -66.25 -35.16 79.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 1.027 HG22 HG13 ' A' ' 74' ' ' VAL . 1.6 pp -90.1 -11.32 10.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.562 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.7 mm-40 -104.45 -6.25 20.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -75.46 -2.09 27.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.19 38.98 0.54 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 110.965 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' THR . . . . . 1.079 HG22 ' HB1' ' A' ' 48' ' ' ALA . 7.0 m -94.91 -48.57 5.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 0.775 . . . . 0.0 110.366 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.994 HD22 ' CB ' ' A' ' 40' ' ' SER . 6.2 mt -121.2 172.92 7.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.99 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.66 151.88 51.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.577 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.9 OUTLIER -148.74 140.84 23.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.08 120.17 7.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.325 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -79.27 -1.57 37.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.883 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.8 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.883 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.96 98.39 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.601 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -72.06 124.05 24.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.97 -27.63 10.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.481 1.113 . . . . 0.0 111.043 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.528 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -88.27 127.85 35.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 0.0 110.424 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.705 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 9.1 m-85 -138.6 176.17 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.007 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.99 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 14.4 p90 -171.45 122.22 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.994 ' CB ' HD22 ' A' ' 28' ' ' LEU . 67.9 m -89.69 143.93 26.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 40' ' ' SER . 5.8 p30 -40.43 97.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.462 ' N ' ' O ' ' A' ' 40' ' ' SER . 26.9 t -70.93 136.16 48.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.031 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.3 -27.2 12.97 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.432 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 6.2 m-20 -144.57 82.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.0 mm -73.16 -37.69 53.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 7.4 p -70.51 -28.87 65.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.033 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.432 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 21.8 tt0 -58.75 -27.03 64.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 1.079 ' HB1' HG22 ' A' ' 27' ' ' THR . . . -67.15 -39.86 86.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.678 ' O ' HG12 ' A' ' 71' ' ' VAL . 2.6 pt-20 -74.08 -32.92 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.8 tm-20 -69.1 -57.0 6.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.307 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.929 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -64.69 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.866 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -70.38 -51.07 32.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.593 ' HB2' HG23 ' A' ' 67' ' ' VAL . 1.5 ptm180 -58.88 -39.5 81.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.308 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.447 ' HA ' ' HB3' ' A' ' 57' ' ' GLU . 25.8 tp10 -68.76 -56.43 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 17.8 tptm -50.12 -51.33 44.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 1.039 ' CD2' HD11 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.11 -31.19 65.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.1 OUTLIER -54.48 -30.44 53.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.335 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 23.0 tptt -81.51 17.06 1.48 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLY . . . . . 0.4 ' H ' ' C ' ' A' ' 57' ' ' GLU . . . 154.33 67.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' GLU . . . . . 0.599 ' HB3' ' CD1' ' A' ' 56' ' ' PHE . 23.4 pt-20 -118.95 -171.69 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.437 HG22 ' N ' ' A' ' 62' ' ' SER . 2.3 p -87.6 162.26 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.437 ' N ' HG22 ' A' ' 61' ' ' VAL . 38.7 m -123.84 -41.77 2.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.052 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 78.2 m-20 -51.71 -75.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -114.95 179.69 3.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 66' ' ' ASP . 0.2 OUTLIER 55.03 53.19 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.275 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 65' ' ' ASP . 6.1 t0 -51.25 -178.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.27 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.908 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.0 p -67.19 -38.41 81.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 19.6 mm-40 -70.14 -39.81 75.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.341 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.45 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 74.2 mm-40 -74.87 -30.5 61.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 1.039 HD11 ' CD2' ' A' ' 56' ' ' PHE . 5.2 tt -72.2 -54.77 8.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.908 HG22 ' O ' ' A' ' 67' ' ' VAL . 12.0 m -55.02 -48.95 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.405 ' HG3' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -62.92 -34.86 78.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.511 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 75.6 mttt -73.27 -27.99 61.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 1.027 HG13 HG22 ' A' ' 23' ' ' ILE . 81.4 t -68.38 -52.54 36.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.467 HG13 ' O ' ' A' ' 71' ' ' VAL . 3.0 m -64.67 -35.28 74.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -58.91 -54.88 42.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.583 HG11 HG12 ' A' ' 23' ' ' ILE . 0.9 OUTLIER -64.46 -40.31 88.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 18.4 t -52.93 -50.02 64.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 108.292 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.42 -35.84 73.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -64.68 -20.71 66.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.452 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.0 mt -84.46 -18.08 37.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.452 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.64 49.57 0.39 Allowed Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.705 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -125.13 135.81 53.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.734 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.532 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 15.3 pt-20 -146.61 28.42 1.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.34 151.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -96.98 88.06 4.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 108.286 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 43.5 t80 -55.33 -28.01 50.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.037 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.528 ' H ' HG21 ' A' ' 37' ' ' THR . 23.3 t -58.28 -15.63 10.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.62 -19.82 18.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 108.307 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -110.91 -10.95 14.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.459 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 49.3 t80 -86.56 132.49 33.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 1.3 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.307 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.0 t . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.04 -0.355 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -105.38 145.79 30.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.613 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -52.9 -34.03 53.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.905 ' O ' HG22 ' A' ' 23' ' ' ILE . 0.8 OUTLIER -74.88 -53.27 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.559 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 0.7 OUTLIER -48.1 -39.58 20.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.655 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 3.7 tt -74.17 -37.15 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.882 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -64.12 -34.27 77.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.914 ' CG1' HD21 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -93.14 -23.55 5.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.549 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 6.0 tm-20 -97.48 5.26 49.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.655 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -78.35 0.46 25.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 126.18 3.24 6.87 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.588 ' HA ' HD13 ' A' ' 51' ' ' LEU . 0.8 OUTLIER -58.19 -49.41 77.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.436 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.914 HD21 ' CG1' ' A' ' 23' ' ' ILE . 0.6 OUTLIER -127.16 175.46 8.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.962 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.82 154.27 45.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.608 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -150.33 135.35 17.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 110.336 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.32 138.92 54.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.29 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -103.26 19.76 19.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.658 HG13 ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -104.46 -34.11 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.443 1.09 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.658 ' CE1' HG13 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -134.51 110.3 9.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.623 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 mt-10 -64.73 136.65 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.46 -28.37 9.66 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.018 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -87.06 115.29 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 110.408 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.816 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 15.6 m-85 -134.63 175.01 9.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 111.038 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.962 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 35.5 p90 -171.11 117.99 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.988 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.471 ' O ' ' N ' ' A' ' 42' ' ' SER . 13.9 t -96.15 147.25 23.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 109.995 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.56 96.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 40' ' ' SER . 1.2 m -68.73 138.98 55.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.045 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.81 -29.21 9.59 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.483 1.114 . . . . 0.0 111.045 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.65 81.51 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 0.78 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.7 pt -73.37 -25.74 21.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.0 p -60.41 -24.59 65.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -56.69 -26.08 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.623 ' O ' HG11 ' A' ' 74' ' ' VAL . . . -72.34 -33.78 67.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.662 ' O ' HG12 ' A' ' 71' ' ' VAL . 22.5 mt-10 -73.7 -39.27 64.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 66.7 mm-40 -67.98 -49.76 59.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 110.297 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.588 HD13 ' HA ' ' A' ' 27' ' ' THR . 31.5 mt -59.22 -48.33 82.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.882 ' HB1' ' HB1' ' A' ' 22' ' ' ALA . . . -67.45 -34.82 77.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.437 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 1.8 ttp180 -55.35 -47.74 75.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -77.8 -39.84 42.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.465 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -51.17 -52.54 43.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.663 ' CD1' HG13 ' A' ' 61' ' ' VAL . 0.1 OUTLIER -73.89 -41.34 62.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.536 ' N ' ' CG ' ' A' ' 56' ' ' PHE . 11.6 tp10 -62.73 -14.88 49.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 20.2 mmtm -81.9 -15.53 53.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -139.23 -114.88 1.24 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.95 -175.53 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 0.744 . . . . 0.0 110.32 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.663 HG13 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -125.77 -170.15 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 93.5 p -100.36 -59.17 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.017 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 30.2 m120 -72.65 -73.1 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.437 ' O ' HG21 ' A' ' 61' ' ' VAL . 0.0 OUTLIER -171.9 -168.92 0.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 110.982 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.404 ' O ' ' OD2' ' A' ' 66' ' ' ASP . 22.3 m-20 -63.75 100.93 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.446 ' HB3' ' CB ' ' A' ' 69' ' ' GLU . 71.0 m-20 -166.7 94.94 0.51 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.924 ' O ' HG22 ' A' ' 71' ' ' VAL . 7.6 p -68.4 -43.65 83.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.455 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 4.7 pm0 -64.14 -34.06 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.446 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 25.5 tp10 -74.85 -46.96 32.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.591 ' HG ' HG12 ' A' ' 61' ' ' VAL . 0.4 OUTLIER -56.73 -54.66 43.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.924 HG22 ' O ' ' A' ' 67' ' ' VAL . 8.1 m -54.55 -48.53 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.463 ' CE ' ' O ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -49.51 -42.48 43.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.3 mptm? -71.16 -28.47 64.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.699 HG21 ' CB ' ' A' ' 52' ' ' ALA . 55.9 t -70.32 -57.59 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.454 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -54.23 -40.05 45.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.433 ' HB2' ' HE2' ' A' ' 72' ' ' LYS . . . -58.25 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.878 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -61.24 -45.91 97.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.414 ' N ' ' CG1' ' A' ' 77' ' ' VAL . 3.5 t -52.56 -50.72 62.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.284 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -69.82 -28.37 65.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.279 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -68.52 -20.58 64.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.477 ' O ' ' C ' ' A' ' 82' ' ' GLY . 8.2 mt -82.66 -19.89 37.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.38 58.49 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.816 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -135.38 131.77 36.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 0.755 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.561 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.4 pp20? -141.81 20.24 2.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.561 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 3.3 mt-10 156.13 153.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 15.5 p -105.95 128.13 53.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 108.336 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 30.7 m-85 -89.05 -10.85 45.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 111.041 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.555 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.9 m -60.37 -46.91 88.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.01 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 13.4 m -61.56 -16.81 51.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 108.315 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -104.37 -10.34 17.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 26.6 t80 -97.62 111.53 23.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.965 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 37.9 t70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.949 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 52.1 p . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -104.72 -1.84 25.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -52.18 -51.11 60.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.609 ' O ' HG22 ' A' ' 23' ' ' ILE . 1.5 p -53.8 -54.73 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.485 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -47.49 -41.06 19.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.452 ' O ' ' N ' ' A' ' 25' ' ' ALA . 2.1 mm -66.89 -36.95 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.35 -34.62 78.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.613 HD12 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -95.49 -11.23 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.485 ' N ' ' O ' ' A' ' 20' ' ' TYR . 37.7 mt-10 -105.49 2.78 28.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.261 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.596 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -69.71 -3.73 16.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.349 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 127.2 9.46 4.14 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.988 HG23 ' HB1' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.02 -31.47 65.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.351 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.611 ' CD2' HG22 ' A' ' 27' ' ' THR . 0.5 OUTLIER -138.93 172.7 12.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 1.049 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.43 156.22 43.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.605 ' CD ' ' CE1' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -147.39 142.91 27.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.31 125.95 25.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 mp0 -81.61 -3.35 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.863 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -108.2 -8.75 11.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.927 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.863 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.27 96.85 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 109.619 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -73.3 126.52 30.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.66 -22.13 28.88 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.611 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -94.04 118.95 32.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 110.426 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.776 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.0 m-85 -128.61 177.4 7.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 1.049 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 24.1 p90 -171.13 117.35 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.526 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 39.8 t -82.18 151.44 26.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 15.7 p30 -41.35 96.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 40' ' ' SER . 42.0 t -71.68 134.07 46.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.968 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -29.12 10.14 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.472 1.108 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.449 ' HB2' ' CB ' ' A' ' 47' ' ' GLU . 14.0 p30 -146.26 83.43 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 0.797 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.72 -31.8 42.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 8.3 p -72.7 -26.81 61.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.449 ' CB ' ' HB2' ' A' ' 44' ' ' ASP . 10.8 tp10 -58.66 -33.44 70.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.988 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -70.14 -35.94 74.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.98 ' O ' HG12 ' A' ' 71' ' ' VAL . 0.7 OUTLIER -64.18 -44.64 91.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.467 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.4 pt-20 -71.99 -44.53 63.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 1.018 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.39 -41.9 85.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.569 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.91 -42.08 73.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.591 ' C ' ' CD ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER -52.92 -38.77 62.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.558 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 45.3 mt-10 -79.2 -38.45 35.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.596 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 21.8 tptt -55.38 -52.76 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.664 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.21 -41.21 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.609 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 51.0 tt0 -62.54 -23.04 66.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 tptm -117.81 12.82 13.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -130.2 -116.54 1.86 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.496 1.122 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -124.06 164.29 19.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 0.724 . . . . 0.0 110.267 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.612 HG12 ' OD2' ' A' ' 65' ' ' ASP . 0.3 OUTLIER -132.95 -177.93 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.3 t -92.17 -64.41 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.983 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -164.28 103.76 0.86 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER 37.21 35.23 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.03 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.612 ' OD2' HG12 ' A' ' 61' ' ' VAL . 11.8 p30 -61.44 166.24 4.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -107.32 155.66 19.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.936 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.9 p -67.3 -38.1 80.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.349 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.45 ' O ' ' CB ' ' A' ' 72' ' ' LYS . 6.0 tm-20 -68.5 -33.67 74.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 110.342 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 12.3 tp10 -76.69 -31.03 56.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.929 ' O ' HG23 ' A' ' 74' ' ' VAL . 1.4 mm? -74.56 -53.12 10.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.98 HG12 ' O ' ' A' ' 49' ' ' GLU . 17.2 m -62.36 -38.84 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.45 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 25.6 ttmt -69.02 -48.75 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 1.011 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -60.41 -31.66 70.59 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.929 HG23 ' O ' ' A' ' 70' ' ' LEU . 72.8 t -72.66 -57.59 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.33 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -54.25 -35.62 30.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.88 -52.06 58.6 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 0.0 109.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 1.011 HG23 ' O ' ' A' ' 73' ' ' LYS . 60.9 t -56.6 -48.68 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.457 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -54.34 -40.84 68.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 108.292 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.457 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 22.8 mt-10 -74.37 -28.46 61.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 69.0 tt0 -76.06 -20.78 57.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 110.236 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 81' ' ' LEU . 13.9 mt -84.52 -17.41 39.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 34.24 41.14 0.2 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.49 1.118 . . . . 0.0 110.999 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.776 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -116.32 130.47 56.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 0.791 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.548 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.0 OUTLIER -139.41 28.23 2.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.548 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.5 OUTLIER 157.28 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.611 ' HA ' HG22 ' A' ' 37' ' ' THR . 3.5 t -101.01 85.84 2.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 108.322 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 51.9 m-85 -55.62 -27.51 50.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.476 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 69.0 m -58.96 -15.7 14.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 109.955 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -54.7 -22.34 13.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 108.314 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 24.9 t0 -94.21 23.96 4.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 88' ' ' SER . 31.2 t80 -83.56 144.48 29.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 17.2 p . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.1 pp20? -98.46 -25.11 14.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.318 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.414 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -61.59 -30.19 70.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.565 ' HB ' HG21 ' A' ' 77' ' ' VAL . 1.0 OUTLIER -75.1 -50.06 26.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.512 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 1.8 m-30 -62.65 -31.71 72.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.477 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -76.71 -38.54 30.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.528 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -66.87 -44.15 81.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.54 HD13 HD11 ' A' ' 28' ' ' LEU . 2.7 pp -68.82 -35.16 68.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 3.9 pt-20 -88.93 -4.46 58.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.912 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -63.7 -11.33 25.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.4 -6.06 3.28 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.692 HG23 ' HA ' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.31 -48.7 78.26 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 0.778 . . . . 0.0 110.403 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.54 HD11 HD13 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -128.92 174.89 9.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.3 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.888 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -136.86 138.28 40.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.639 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.0 pp20? -137.86 135.38 36.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.49 ' HB3' ' CG ' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.45 124.17 17.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.288 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -72.63 -6.33 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.438 HG22 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.27 -15.53 8.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.49 ' CG ' ' HB3' ' A' ' 31' ' ' CYS . 0.5 OUTLIER -102.31 96.94 7.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.611 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -71.47 118.94 14.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.55 -18.16 55.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.403 ' CB ' ' HB3' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -89.75 115.28 26.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.408 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.644 ' CD2' HD12 ' A' ' 81' ' ' LEU . 12.6 m-85 -132.81 173.35 11.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 111.014 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.888 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 0.1 OUTLIER -162.93 122.45 2.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 111.007 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.668 ' N ' ' HB1' ' A' ' 83' ' ' ALA . 92.6 p -102.49 148.57 25.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -43.51 97.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 40' ' ' SER . 6.7 m -70.48 139.17 51.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.98 -26.36 14.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 47' ' ' GLU . 3.0 t0 -143.94 84.39 1.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -71.85 -24.39 22.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 109.338 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.8 p -71.92 -26.26 62.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.416 ' HB2' ' O ' ' A' ' 44' ' ' ASP . 8.2 mm-40 -58.55 -26.43 63.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.692 ' HA ' HG23 ' A' ' 27' ' ' THR . . . -62.27 -47.18 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.743 ' HB3' HG23 ' A' ' 75' ' ' VAL . 0.9 OUTLIER -70.84 -34.56 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.325 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -63.67 -58.72 6.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.451 HD12 ' HA ' ' A' ' 27' ' ' THR . 25.0 mt -55.49 -42.6 74.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.857 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -67.83 -33.79 75.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.571 ' HB2' HG11 ' A' ' 71' ' ' VAL . 26.3 ttm180 -60.16 -45.83 91.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 58' ' ' LYS . 53.0 tt0 -77.21 -54.57 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.912 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 10.8 tptp -48.89 -54.36 15.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.914 ' CD2' HD11 ' A' ' 70' ' ' LEU . 1.6 t80 -64.65 -42.86 95.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.519 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.0 tp10 -68.39 -13.09 62.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 54' ' ' GLU . 25.3 tptt -81.48 3.4 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -127.73 -116.08 1.95 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.467 1.104 . . . . 0.0 110.948 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 2.6 pp20? -124.23 131.76 53.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 0.733 . . . . 0.0 110.295 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.586 HG23 ' CZ ' ' A' ' 64' ' ' PHE . 0.0 OUTLIER -120.89 100.8 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.408 ' C ' ' O ' ' A' ' 61' ' ' VAL . 42.1 p -37.86 -35.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ASN . . . . . 0.431 ' HB2' ' CB ' ' A' ' 66' ' ' ASP . 6.3 m-20 -139.78 104.44 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.586 ' CZ ' HG23 ' A' ' 61' ' ' VAL . 64.7 m-85 -71.44 -16.52 62.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.974 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -93.65 0.44 56.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.431 ' CB ' ' HB2' ' A' ' 63' ' ' ASN . 7.0 t0 -116.28 14.84 15.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.969 ' O ' HG22 ' A' ' 71' ' ' VAL . 3.9 p -52.31 -36.49 21.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 12.8 mp0 -64.36 -34.21 77.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -73.53 -43.26 60.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.914 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.7 OUTLIER -62.69 -54.49 38.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.969 HG22 ' O ' ' A' ' 67' ' ' VAL . 13.2 m -56.95 -38.67 60.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -59.26 -46.96 87.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 1.014 ' O ' HG23 ' A' ' 77' ' ' VAL . 17.1 mtpp -60.86 -32.72 72.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.857 HG11 ' CB ' ' A' ' 52' ' ' ALA . 59.4 t -65.05 -51.64 63.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.743 HG23 ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -55.21 -43.57 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.26 -51.23 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 1.014 HG23 ' O ' ' A' ' 73' ' ' LYS . 28.9 t -56.72 -38.76 59.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 41.6 t -57.8 -50.01 74.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -67.7 -30.99 70.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -77.42 -20.06 55.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.644 HD12 ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -84.17 3.77 33.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.69 38.9 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.702 ' HB1' ' C ' ' A' ' 39' ' ' PHE . . . -70.21 104.01 2.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.749 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.526 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 16.3 pt-20 -118.51 -51.8 2.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.526 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.8 OUTLIER 158.83 148.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.464 ' SG ' ' O ' ' A' ' 86' ' ' CYS . 18.8 p -102.87 115.59 30.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 108.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -88.96 -18.19 27.95 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.55 -16.98 6.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.985 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.72 -18.9 35.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 108.294 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 26.8 t0 -113.65 -11.41 12.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -97.73 109.21 22.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 110.975 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.948 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 m . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 mp0 -68.66 171.9 7.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -54.27 -51.11 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.69 ' O ' HG23 ' A' ' 23' ' ' ILE . 15.0 m -60.36 -53.4 49.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.545 ' N ' HG23 ' A' ' 19' ' ' VAL . 2.1 m-30 -53.84 -26.09 22.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.427 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -75.31 -52.62 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.427 ' N ' HG22 ' A' ' 21' ' ' ILE . . . -50.6 -40.67 53.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.69 HG23 ' O ' ' A' ' 19' ' ' VAL . 1.3 pt -77.16 -33.62 20.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -71.31 -14.06 62.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.493 ' O ' ' CE ' ' A' ' 55' ' ' LYS . . . -65.0 -26.71 68.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.549 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 140.98 44.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' THR . . . . . 1.044 HG23 ' HB1' ' A' ' 48' ' ' ALA . 7.4 m -87.35 -46.02 10.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 110.426 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.901 HD23 HG22 ' A' ' 27' ' ' THR . 0.2 OUTLIER -140.83 175.28 9.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.98 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.34 143.49 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.628 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 12.0 pm0 -143.43 147.17 34.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.322 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.479 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.6 OUTLIER -66.8 117.2 8.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 108.317 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 pm0 -72.04 -2.99 20.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.27 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -27.39 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.508 ' CD2' ' N ' ' A' ' 34' ' ' HIS . 1.1 m170 -103.64 92.34 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.611 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -63.87 121.28 13.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 102.42 -22.66 36.81 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.553 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.48 119.52 27.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 0.782 . . . . 0.0 110.369 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.628 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 22.4 m-85 -136.76 174.83 10.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.98 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 0.2 OUTLIER -167.35 124.96 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 111.011 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.696 ' N ' ' HB1' ' A' ' 83' ' ' ALA . 81.2 p -99.62 147.84 24.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.025 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 40' ' ' SER . 2.1 t0 -39.36 96.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.493 ' N ' ' O ' ' A' ' 40' ' ' SER . 30.1 t -72.01 138.02 47.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 107.09 -29.4 10.74 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -146.5 82.74 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.306 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.408 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -72.16 -23.84 21.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.955 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 58.0 m -72.64 -26.98 61.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.402 ' O ' ' HB2' ' A' ' 51' ' ' LEU . 7.1 mt-10 -58.15 -35.07 71.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 1.044 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -68.95 -33.3 73.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.98 ' OE1' HG23 ' A' ' 75' ' ' VAL . 0.0 OUTLIER -64.48 -54.58 30.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 90.6 mt-10 -69.02 -36.19 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.748 HD23 ' O ' ' A' ' 51' ' ' LEU . 2.7 tt -61.87 -48.07 82.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.295 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.633 ' HB2' ' OG1' ' A' ' 27' ' ' THR . . . -70.55 -32.24 69.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.466 ' HG2' ' CG2' ' A' ' 67' ' ' VAL . 8.1 tmm_? -63.41 -42.35 98.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 55' ' ' LYS . 3.3 pt-20 -77.07 -46.53 23.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.502 ' N ' ' CG ' ' A' ' 54' ' ' GLU . 10.6 tttp -60.36 -37.54 81.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.808 ' CE2' HG13 ' A' ' 61' ' ' VAL . 5.5 t80 -76.95 -35.73 57.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 5.7 tm-20 -61.11 -36.59 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 71.1 mmtt -81.72 3.83 24.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -174.52 68.11 0.1 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.001 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' GLU . . . . . 0.553 ' HA ' ' CE1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -54.55 170.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.808 HG13 ' CE2' ' A' ' 56' ' ' PHE . 17.8 m -100.73 -29.62 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 44.7 m 67.48 44.71 1.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 110.022 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -126.88 -44.84 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.345 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.408 ' O ' ' CB ' ' A' ' 65' ' ' ASP . 74.1 m-85 -91.23 -48.29 7.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.408 ' CB ' ' O ' ' A' ' 64' ' ' PHE . 3.5 t0 75.09 29.44 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -149.25 98.46 2.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.498 HG13 ' N ' ' A' ' 68' ' ' GLU . 14.5 p -55.16 -51.26 56.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.524 ' O ' HG22 ' A' ' 71' ' ' VAL . 85.1 tt0 -49.74 -52.34 32.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' NZ ' ' A' ' 73' ' ' LYS . 3.5 tp10 -66.69 -29.53 69.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.844 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.2 OUTLIER -64.21 -53.76 44.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.524 HG22 ' O ' ' A' ' 68' ' ' GLU . 29.5 m -60.43 -40.55 84.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.82 -36.53 79.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.786 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -75.18 -26.5 59.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.844 HG23 ' O ' ' A' ' 70' ' ' LEU . 86.9 t -72.47 -42.59 64.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.98 HG23 ' OE1' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -71.18 -37.79 67.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.8 -49.88 64.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.786 HG23 ' O ' ' A' ' 73' ' ' LYS . 85.2 t -65.32 -40.72 89.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.524 ' SG ' HD22 ' A' ' 28' ' ' LEU . 2.7 t -59.88 -50.49 73.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -67.47 -29.96 69.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.18 -19.33 56.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.127 . . . . 0.0 110.312 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.5 HD22 ' CG ' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -83.91 9.12 12.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.33 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.414 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 36.63 45.26 0.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.723 ' HB1' ' C ' ' A' ' 39' ' ' PHE . . . -78.42 102.69 7.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.524 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.3 pp20? -124.4 -36.63 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.316 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.524 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.78 159.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.553 ' HA ' HG22 ' A' ' 37' ' ' THR . 46.0 t -84.09 80.91 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 108.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 87' ' ' PHE . . . . . 0.599 ' CD1' ' N ' ' A' ' 88' ' ' SER . 34.7 p90 -44.58 -46.15 9.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.599 ' N ' ' CD1' ' A' ' 87' ' ' PHE . 0.4 OUTLIER -50.79 -43.77 58.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -59.71 -28.81 67.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.316 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 38.0 m-20 -90.23 -8.86 50.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 61.7 t80 -91.23 119.1 31.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.949 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 p30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 179.965 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 70.0 m . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 51.0 mt-10 -88.69 155.52 19.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -52.39 -51.04 61.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.709 ' O ' HG23 ' A' ' 23' ' ' ILE . 11.4 p -55.97 -55.33 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.557 ' N ' HG13 ' A' ' 19' ' ' VAL . 3.4 m-30 -53.82 -25.89 21.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.46 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -72.11 -53.64 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.707 ' HB1' ' CB ' ' A' ' 52' ' ' ALA . . . -51.08 -40.65 58.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.924 HG22 HG13 ' A' ' 74' ' ' VAL . 0.7 OUTLIER -77.25 -34.07 20.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -71.27 -16.23 62.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.637 ' HB2' ' HD2' ' A' ' 55' ' ' LYS . . . -60.09 -15.74 25.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.13 42.95 0.38 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.48 ' CG2' ' HA ' ' A' ' 23' ' ' ILE . 1.1 t -94.68 -48.61 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.866 HD21 HD12 ' A' ' 23' ' ' ILE . 1.2 pp -127.46 160.66 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.946 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -130.25 162.8 28.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.589 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.5 pp20? -149.56 138.92 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.323 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.608 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.04 120.57 8.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.424 1.077 . . . . 0.0 108.302 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -80.29 -0.63 37.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.778 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.58 -8.47 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.778 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -130.65 99.38 4.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.596 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -71.68 122.72 21.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.67 -24.24 17.79 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.475 1.11 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.639 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -89.36 128.87 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 0.782 . . . . 0.0 110.439 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.589 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 8.2 m-85 -138.83 175.77 9.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 111.01 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.946 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 42.3 p90 -172.72 115.32 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.499 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 14.6 m -92.24 147.95 22.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.0 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.01 95.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.497 ' N ' ' O ' ' A' ' 40' ' ' SER . 8.5 p -72.35 140.47 48.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.976 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.78 -28.37 10.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.416 ' OD2' ' N ' ' A' ' 47' ' ' GLU . 6.1 t0 -145.83 81.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 0.747 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.452 HG13 ' N ' ' A' ' 46' ' ' SER . 0.9 OUTLIER -73.64 -31.57 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.452 ' N ' HG13 ' A' ' 45' ' ' ILE . 3.6 p -68.73 -24.21 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.416 ' N ' ' OD2' ' A' ' 44' ' ' ASP . 1.2 mt-10 -56.44 -27.87 57.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.435 ' HA ' ' OG1' ' A' ' 27' ' ' THR . . . -69.64 -44.38 70.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.462 ' CG ' ' N ' ' A' ' 50' ' ' GLU . 1.2 pt-20 -60.82 -44.85 96.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.462 ' N ' ' CG ' ' A' ' 49' ' ' GLU . 4.1 tm-20 -65.29 -51.88 57.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.289 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 1.028 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -57.39 -37.66 73.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.936 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -64.34 -40.35 95.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.424 ' HG2' ' N ' ' A' ' 54' ' ' GLU . 4.5 ptt180 -64.75 -34.19 77.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.35 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.424 ' N ' ' HG2' ' A' ' 53' ' ' ARG . 24.5 tt0 -66.73 -56.21 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.637 ' HD2' ' HB2' ' A' ' 25' ' ' ALA . 1.1 tttm -66.79 -31.08 71.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.969 ' CZ ' HG13 ' A' ' 67' ' ' VAL . 1.2 t80 -69.16 -41.72 76.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.593 1.183 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -70.2 -32.3 70.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.494 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER -81.06 1.65 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -177.94 76.95 0.07 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.472 1.108 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.07 132.57 44.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.67 HG13 ' H ' ' A' ' 62' ' ' SER . 0.5 OUTLIER -141.48 -87.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.323 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.67 ' H ' HG13 ' A' ' 61' ' ' VAL . 0.7 OUTLIER 48.88 35.34 6.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.961 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ASN . . . . . 0.522 ' H ' HG22 ' A' ' 61' ' ' VAL . 7.7 m120 38.22 35.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.515 ' CB ' ' O ' ' A' ' 63' ' ' ASN . 0.3 OUTLIER 76.06 66.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 111.029 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.437 ' HB2' ' CB ' ' A' ' 62' ' ' SER . 16.7 m-20 -134.78 -175.2 3.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -82.11 148.85 28.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.969 HG13 ' CZ ' ' A' ' 56' ' ' PHE . 8.3 t -67.33 -60.38 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.589 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.1 tp10 -48.83 -26.58 2.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 31.1 tp10 -75.09 -50.77 15.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.541 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.0 OUTLIER -60.72 -56.22 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.88 HG22 ' O ' ' A' ' 67' ' ' VAL . 6.2 m -53.56 -42.98 52.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 1.5 tmtp? -60.2 -35.0 74.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 2.9 ttpp -74.59 -28.53 60.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.936 HG11 ' HB2' ' A' ' 52' ' ' ALA . 78.6 t -63.54 -56.99 13.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.59 -34.15 68.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.502 ' O ' ' CB ' ' A' ' 80' ' ' GLU . . . -63.34 -32.29 73.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.661 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -75.06 -40.19 44.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 35.3 m -56.97 -52.43 65.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.405 ' HG3' ' O ' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -71.01 -41.52 70.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 76' ' ' ALA . 32.8 tt0 -61.18 -19.03 61.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.456 ' O ' ' C ' ' A' ' 82' ' ' GLY . 11.1 mt -82.28 -17.77 44.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.71 47.56 0.31 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.459 1.1 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.588 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -132.2 129.86 40.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.489 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 7.0 mp0 -140.81 17.44 2.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.489 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 176.25 158.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.639 ' HA ' HG22 ' A' ' 37' ' ' THR . 5.0 t -105.97 84.93 2.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 108.317 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 17.8 t80 -54.9 -26.74 37.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.466 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 20.9 t -60.05 -15.47 23.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.037 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -57.11 -21.79 34.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -112.21 -11.29 13.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.466 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 5.1 t80 -95.06 106.94 18.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.427 1.08 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.1 p . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.008 -0.368 . . . . 0.0 110.008 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.0 mp0 -90.71 -12.35 36.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.88 -48.87 63.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.738 HG21 ' HG2' ' A' ' 73' ' ' LYS . 4.0 p -54.55 -56.49 10.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.513 ' H ' HG13 ' A' ' 19' ' ' VAL . 0.0 OUTLIER -48.96 -34.64 13.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.759 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -73.09 -34.01 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.562 ' HB2' ' HD2' ' A' ' 56' ' ' PHE . . . -67.01 -33.3 75.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.247 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.615 HG21 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -94.19 -21.94 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.6 tt0 -100.23 4.8 44.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.759 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -79.35 2.05 22.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 122.72 4.73 8.66 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.893 ' CG2' ' HB1' ' A' ' 48' ' ' ALA . 55.5 m -61.7 -44.3 97.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 0.79 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.863 HD22 ' HB3' ' A' ' 40' ' ' SER . 0.4 OUTLIER -121.8 173.9 7.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.708 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -134.31 144.72 48.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.5 OUTLIER -143.86 137.12 27.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.282 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.639 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.11 115.39 2.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 108.314 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.3 pm0 -79.88 5.28 14.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.815 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.81 -8.91 10.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.815 ' CD2' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -131.88 106.52 8.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.596 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -71.79 120.47 17.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.87 -9.79 37.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.712 HG21 ' SG ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER -95.46 131.67 41.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.535 0.785 . . . . 0.0 110.39 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.807 ' CD2' HD12 ' A' ' 81' ' ' LEU . 26.2 m-85 -144.41 169.0 18.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.708 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 32.2 p90 -174.29 114.38 0.19 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 111.028 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.863 ' HB3' HD22 ' A' ' 28' ' ' LEU . 24.9 m -92.87 149.14 21.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 110.011 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -39.66 97.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.472 ' N ' ' O ' ' A' ' 40' ' ' SER . 40.3 t -71.6 140.06 49.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.27 -28.77 9.87 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -146.25 82.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 0.738 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -73.52 -32.22 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 61.4 m -69.07 -28.63 66.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.563 ' O ' HD23 ' A' ' 51' ' ' LEU . 16.6 tt0 -58.76 -33.04 69.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.3 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.893 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -61.55 -45.96 91.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.429 ' HG2' ' N ' ' A' ' 50' ' ' GLU . 0.5 OUTLIER -63.67 -41.5 98.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -59.04 -59.6 5.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.63 HD11 HG23 ' A' ' 27' ' ' THR . 1.2 pp -61.84 -26.46 68.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.703 ' HB1' HG21 ' A' ' 74' ' ' VAL . . . -67.75 -48.0 67.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.518 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 0.0 OUTLIER -63.7 -34.65 78.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.436 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 6.5 tt0 -69.26 -54.05 16.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.256 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 42.2 mmtt -55.45 -52.35 63.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 1.042 ' CD2' HD11 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -65.17 -37.1 86.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 9.0 tp10 -56.34 -40.42 74.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.8 tptm -89.11 17.49 5.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -104.77 -116.62 4.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 110.978 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 51.4 tt0 -124.51 93.87 4.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.74 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -145.32 94.44 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.5 t -86.7 13.96 7.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ASN . . . . . 0.511 ' C ' ' CD1' ' A' ' 64' ' ' PHE . 1.0 OUTLIER -121.65 -42.9 2.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.511 ' CD1' ' C ' ' A' ' 63' ' ' ASN . 31.1 p90 38.6 29.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.928 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 63' ' ' ASN . 3.0 t0 -112.05 -26.62 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -91.89 23.95 3.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.523 HG13 ' N ' ' A' ' 68' ' ' GLU . 7.3 p -54.62 -56.25 11.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.523 ' N ' HG13 ' A' ' 67' ' ' VAL . 35.7 mp0 -49.41 -42.92 43.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -69.39 -34.29 74.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 1.042 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -65.99 -53.86 33.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.463 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 19.2 m -54.48 -45.54 70.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.118 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.9 tttm -60.18 -37.54 80.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 1.005 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -65.04 -33.93 77.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.703 HG21 ' HB1' ' A' ' 52' ' ' ALA . 55.9 t -72.59 -42.36 63.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.413 HG23 ' HB3' ' A' ' 49' ' ' GLU . 0.9 OUTLIER -66.9 -34.25 68.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.09 -41.92 81.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 1.005 HG23 ' O ' ' A' ' 73' ' ' LYS . 46.4 t -67.76 -48.73 74.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.498 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.9 OUTLIER -53.46 -41.39 66.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.498 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.87 -35.64 62.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 23.1 tt0 -64.76 -21.18 66.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.807 HD12 ' CD2' ' A' ' 38' ' ' TYR . 0.1 OUTLIER -84.4 -19.16 33.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.74 56.46 0.36 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.488 1.118 . . . . 0.0 111.029 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.801 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -141.63 129.56 21.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.429 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 10.4 pt-20 -135.27 21.82 3.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.413 1.07 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.554 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.5 OUTLIER 169.45 162.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.291 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.712 ' SG ' HG21 ' A' ' 37' ' ' THR . 28.8 t -102.86 107.21 17.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 108.301 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.4 m-30 -78.2 -28.82 48.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.413 ' OG ' ' CB ' ' A' ' 34' ' ' HIS . 42.7 p -65.22 -15.65 62.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER -58.73 -28.55 65.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 108.283 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 45.6 t0 -94.33 -10.49 32.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -92.87 120.02 32.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 5.8 p30 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 69.7 mm-40 -94.06 -39.94 10.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.311 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.421 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -63.16 -30.28 71.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.513 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -76.44 -50.46 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.525 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 1.7 m-30 -61.11 -33.82 73.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.538 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -76.0 -41.09 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.552 ' CB ' HD21 ' A' ' 70' ' ' LEU . . . -64.93 -34.49 78.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.864 HG21 ' HB ' ' A' ' 77' ' ' VAL . 2.3 pp -87.3 -23.81 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.525 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 43.7 tt0 -96.83 0.69 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.538 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -80.32 4.14 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.244 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 118.2 32.56 1.36 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' THR . . . . . 1.088 HG22 ' HB1' ' A' ' 48' ' ' ALA . 5.2 m -93.14 -48.97 6.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 0.785 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.695 HD23 ' C ' ' A' ' 27' ' ' THR . 0.3 OUTLIER -122.12 174.99 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.248 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.703 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.36 139.96 52.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.594 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.5 pp20? -139.89 131.83 27.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.32 139.07 57.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.1 mm-40 -102.83 20.04 18.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.677 ' CG2' ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -105.63 -35.59 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.677 ' CE1' ' CG2' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -136.71 116.63 13.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 0.0 109.58 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -70.31 145.0 51.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.327 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.27 -32.25 7.36 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.465 ' HB ' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -85.13 124.47 31.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 0.793 . . . . 0.0 110.417 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.788 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 10.9 m-85 -138.67 170.75 15.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 111.053 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.703 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 33.6 p90 -173.83 116.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.492 ' O ' ' N ' ' A' ' 42' ' ' SER . 21.2 p -90.37 149.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.027 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.413 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.68 96.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.492 ' N ' ' O ' ' A' ' 40' ' ' SER . 48.1 t -71.56 139.09 49.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.979 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -27.98 12.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.446 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 10.4 m-20 -145.18 83.01 1.67 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 0.766 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -72.05 -39.0 65.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.3 p -69.02 -28.54 66.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.042 179.935 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.446 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 4.9 tt0 -58.83 -32.66 69.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.292 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 1.088 ' HB1' HG22 ' A' ' 27' ' ' THR . . . -67.25 -30.68 70.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.82 ' OE1' HG23 ' A' ' 75' ' ' VAL . 3.1 mp0 -74.54 -43.16 57.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.516 ' HG3' ' N ' ' A' ' 51' ' ' LEU . 0.1 OUTLIER -62.68 -42.76 99.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.771 HD11 ' HA ' ' A' ' 27' ' ' THR . 4.6 pp -71.75 -33.31 68.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.552 ' N ' HD12 ' A' ' 51' ' ' LEU . . . -71.55 -34.65 70.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.346 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.533 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 0.0 OUTLIER -66.51 -44.75 81.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.422 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 0.3 OUTLIER -76.99 -32.95 57.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.467 ' CA ' ' HE2' ' A' ' 55' ' ' LYS . 1.2 mmmm -61.46 -54.42 43.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.886 ' CD2' HD13 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -71.58 -38.05 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.981 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.591 ' HG2' ' CZ ' ' A' ' 56' ' ' PHE . 19.9 mm-40 -54.91 -38.28 67.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.9 tptt -118.24 18.34 13.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 55' ' ' LYS . . . -105.65 -126.54 5.73 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.49 1.119 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 23.4 mt-10 -127.08 121.07 30.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 0.0 110.26 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.475 HG23 ' O ' ' A' ' 61' ' ' VAL . 5.9 m -125.75 116.53 46.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.432 ' C ' ' O ' ' A' ' 61' ' ' VAL . 4.3 m -36.62 -72.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.075 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 63.2 m-80 -117.23 -57.62 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.569 ' CD1' ' N ' ' A' ' 65' ' ' ASP . 0.9 OUTLIER 178.16 178.23 0.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.569 ' N ' ' CD1' ' A' ' 64' ' ' PHE . 1.7 m-20 172.44 116.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.423 ' HB3' ' CB ' ' A' ' 69' ' ' GLU . 13.7 t70 -40.87 148.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.717 ' O ' HG13 ' A' ' 71' ' ' VAL . 0.8 OUTLIER -66.9 -42.45 88.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.492 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 0.7 OUTLIER -70.76 -29.17 65.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.34 179.941 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.423 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 33.7 tt0 -73.43 -49.04 29.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.886 HD13 ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -60.96 -55.0 38.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.717 HG13 ' O ' ' A' ' 67' ' ' VAL . 33.2 m -49.97 -50.24 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.462 ' N ' HG23 ' A' ' 71' ' ' VAL . 27.6 tptt -57.75 -33.82 68.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.997 ' O ' HG23 ' A' ' 77' ' ' VAL . 33.8 mttp -75.88 -29.02 58.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.852 ' CG1' HG21 ' A' ' 27' ' ' THR . 82.5 t -72.72 -46.12 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.82 HG23 ' OE1' ' A' ' 49' ' ' GLU . 0.5 OUTLIER -66.91 -35.5 74.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -65.77 -44.04 87.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.997 HG23 ' O ' ' A' ' 73' ' ' LYS . 79.7 t -65.85 -48.73 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.469 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 1.6 p -58.91 -40.54 84.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.323 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.469 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.8 tp10 -74.56 -28.78 61.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.277 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 23.0 tt0 -76.28 -20.64 57.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 110.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.494 HD13 ' CD2' ' A' ' 38' ' ' TYR . 12.6 mt -84.21 -18.08 37.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.441 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.11 47.11 0.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 111.009 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.788 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -124.14 134.09 53.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 0.778 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.491 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 4.0 mp0 -143.55 17.23 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.491 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 2.4 pp20? 162.75 150.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.465 ' CB ' ' HB ' ' A' ' 37' ' ' THR . 24.4 p -107.35 127.92 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 87' ' ' PHE . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' PHE . 11.5 t80 -88.36 -9.82 51.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.4 t -63.79 -41.13 97.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.022 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.6 m -60.82 -16.79 44.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.343 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -112.68 -10.65 13.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' PHE . 39.5 t80 -80.3 132.78 35.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.974 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 68.8 m-20 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.977 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.0 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.043 -0.354 . . . . 0.0 110.043 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -105.15 154.23 20.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.48 -51.03 58.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.575 ' O ' HG23 ' A' ' 23' ' ' ILE . 7.9 p -55.41 -54.71 22.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.533 ' N ' HG13 ' A' ' 19' ' ' VAL . 2.6 m-30 -52.1 -28.43 17.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.464 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -71.23 -53.69 20.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.881 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -49.37 -47.92 47.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.768 HG21 HG11 ' A' ' 77' ' ' VAL . 1.2 pt -67.17 -34.92 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 109.313 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 27.3 mt-10 -70.93 -17.47 62.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.776 ' HB1' ' HG3' ' A' ' 55' ' ' LYS . . . -65.17 -27.14 68.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 132.26 34.25 0.37 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 110.967 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.732 HG23 ' CB ' ' A' ' 48' ' ' ALA . 0.4 OUTLIER -97.32 -28.62 13.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 110.401 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.814 HD22 ' CB ' ' A' ' 40' ' ' SER . 14.2 mt -121.34 169.47 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.618 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -147.67 137.35 22.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.63 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -149.57 143.69 25.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.562 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.33 134.37 55.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 108.276 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -91.95 -1.76 57.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.663 HG22 ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.9 -8.69 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.694 ' CD2' ' N ' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -125.05 98.93 5.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.602 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.86 120.71 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.04 -26.58 13.52 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.488 1.118 . . . . 0.0 110.983 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.651 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.58 126.54 34.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 0.752 . . . . 0.0 110.43 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.906 ' HB3' HD21 ' A' ' 81' ' ' LEU . 33.5 m-85 -141.16 177.48 8.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.988 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 33.8 p90 -172.43 120.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.814 ' CB ' HD22 ' A' ' 28' ' ' LEU . 50.8 m -90.04 145.27 25.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.66 98.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.278 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' SER . 0.8 OUTLIER -70.59 138.28 50.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.993 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.89 -28.37 11.39 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.549 1.156 . . . . 0.0 110.98 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -145.69 83.83 1.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.789 HD12 ' SG ' ' A' ' 78' ' ' CYS . 1.7 mm -71.09 -29.82 38.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.342 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.453 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.3 m -72.16 -25.77 61.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.407 ' HG2' HD11 ' A' ' 51' ' ' LEU . 45.9 tt0 -58.79 -27.59 65.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.732 ' CB ' HG23 ' A' ' 27' ' ' THR . . . -62.79 -49.98 72.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.469 ' HA ' HG11 ' A' ' 74' ' ' VAL . 4.5 pt-20 -69.27 -29.97 67.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 34.0 tt0 -61.96 -52.57 63.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.407 HD11 ' HG2' ' A' ' 47' ' ' GLU . 1.9 mt -70.69 -26.77 63.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.989 ' CB ' HG21 ' A' ' 74' ' ' VAL . . . -66.08 -56.62 10.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.478 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 18.2 ptt180 -60.7 -40.32 91.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.478 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 8.4 tt0 -62.21 -55.08 32.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.341 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.776 ' HG3' ' HB1' ' A' ' 25' ' ' ALA . 9.6 mmmm -55.65 -53.14 60.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.796 ' CD2' HD12 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -63.86 -29.76 70.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 41.2 mt-10 -69.12 -29.11 67.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.5 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER -82.18 4.17 24.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -159.87 92.66 0.12 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.507 1.129 . . . . 0.0 111.038 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 65.4 tt0 -54.0 121.89 8.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 0.0 110.318 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.766 HG11 ' CE1' ' A' ' 56' ' ' PHE . 3.3 m -83.29 174.29 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 22.2 m -90.34 -28.9 18.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.998 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -97.15 20.65 11.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.593 ' N ' HG23 ' A' ' 61' ' ' VAL . 2.8 t80 -49.53 101.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 12.7 t0 -90.26 -64.87 1.07 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -169.95 151.77 4.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.975 ' O ' HG22 ' A' ' 71' ' ' VAL . 20.1 t -59.01 -57.66 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.486 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.2 tt0 -48.7 -31.78 7.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.29 -50.21 19.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.266 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.796 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -57.95 -54.49 46.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.975 HG22 ' O ' ' A' ' 67' ' ' VAL . 3.4 m -58.44 -39.98 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.423 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 19.9 tptp -67.09 -31.7 72.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.526 ' O ' HG21 ' A' ' 19' ' ' VAL . 7.6 mmmm -73.61 -29.59 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.989 HG21 ' CB ' ' A' ' 52' ' ' ALA . 87.6 t -70.83 -56.75 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.547 HG13 ' O ' ' A' ' 71' ' ' VAL . 3.3 m -59.29 -34.98 55.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -61.53 -49.52 76.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.768 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -68.15 -34.3 65.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.789 ' SG ' HD12 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -57.1 -47.92 79.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 108.268 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.482 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.18 -35.23 63.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -66.98 -18.98 65.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.162 . . . . 0.0 110.285 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.906 HD21 ' HB3' ' A' ' 38' ' ' TYR . 10.5 tp -82.69 -19.86 37.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.96 39.67 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.819 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -127.52 135.23 50.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.8 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.427 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.5 OUTLIER -147.28 21.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.471 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.7 tt0 172.92 151.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.651 ' HA ' HG22 ' A' ' 37' ' ' THR . 43.8 t -105.93 80.4 1.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 108.318 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 24.2 t80 -57.95 -29.48 65.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.513 ' OG ' ' SG ' ' A' ' 86' ' ' CYS . 24.7 p -59.67 -13.22 8.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.044 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.469 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.2 m -54.86 -40.49 69.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 22.8 t0 -87.65 -11.05 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.465 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 42.5 t80 -84.06 121.54 27.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.977 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.4 p . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.966 -0.383 . . . . 0.0 109.966 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -104.2 -12.23 16.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' CB ' ' HA ' ' A' ' 63' ' ' ASN . . . -51.85 -51.72 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.707 ' O ' HG22 ' A' ' 23' ' ' ILE . 4.5 p -54.62 -56.62 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.53 ' H ' HG13 ' A' ' 19' ' ' VAL . 0.8 OUTLIER -49.33 -31.41 9.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.427 ' HA ' ' CG ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -75.74 -32.8 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 19' ' ' VAL . . . -70.78 -45.94 63.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.761 ' CG1' HD21 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -68.67 -32.97 57.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.454 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 0.7 OUTLIER -86.13 -14.51 43.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.279 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -55.11 -27.28 44.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 143.1 39.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.56 1.162 . . . . 0.0 110.971 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.989 HG22 HD23 ' A' ' 28' ' ' LEU . 2.2 m -95.31 -48.23 5.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 0.78 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.989 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.89 175.56 6.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.84 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.32 151.8 51.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.631 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.3 OUTLIER -150.92 142.93 23.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.19 125.18 21.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 108.272 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -85.02 -1.09 56.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.827 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.5 -8.88 10.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.827 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -127.71 98.29 5.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 109.631 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -71.85 123.48 22.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.27 -22.69 22.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.533 1.145 . . . . 0.0 111.046 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.428 ' O ' ' HB2' ' A' ' 30' ' ' GLU . 0.0 OUTLIER -92.29 129.62 38.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 110.378 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.799 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 46.2 m-85 -139.54 175.12 9.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 111.038 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.84 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 27.5 p90 -173.13 113.68 0.24 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.522 ' O ' ' N ' ' A' ' 42' ' ' SER . 78.4 p -93.14 152.82 19.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.41 93.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.522 ' N ' ' O ' ' A' ' 40' ' ' SER . 98.3 p -72.22 138.47 47.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.036 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.82 -30.56 8.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.543 1.152 . . . . 0.0 111.039 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -147.65 81.75 1.51 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.1 pt -73.58 -30.46 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 24.4 p -60.11 -35.36 75.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 110.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 25.9 tt0 -59.23 -32.22 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.985 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -68.38 -46.54 69.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.487 ' OE1' ' N ' ' A' ' 75' ' ' VAL . 4.5 mm-40 -57.74 -55.18 38.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.338 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 86.5 mt-10 -64.75 -36.85 85.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.285 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.877 ' C ' HD23 ' A' ' 51' ' ' LEU . 0.7 OUTLIER -60.68 -43.28 97.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.27 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.546 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -69.81 -41.6 74.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.534 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -51.45 -47.96 62.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.534 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 10.7 pt-20 -77.71 -33.38 53.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.245 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -55.98 -51.97 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.682 ' CD1' ' N ' ' A' ' 57' ' ' GLU . 0.2 OUTLIER -70.95 -43.1 68.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.682 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -69.79 -13.01 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.475 ' CG ' ' O ' ' A' ' 54' ' ' GLU . 36.5 mtpt -81.92 -15.65 53.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -143.0 -113.73 0.96 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.507 1.13 . . . . 0.0 110.981 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -123.32 162.55 22.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 0.716 . . . . 0.0 110.294 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.571 HG21 HD11 ' A' ' 70' ' ' LEU . 4.4 p -153.56 132.78 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.437 ' C ' ' N ' ' A' ' 64' ' ' PHE . 67.9 m -94.83 -18.82 20.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.014 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' ASN . . . . . 0.517 ' ND2' ' HB2' ' A' ' 65' ' ' ASP . 2.2 p-10 -40.48 -30.24 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.437 ' N ' ' C ' ' A' ' 62' ' ' SER . 10.4 t80 47.71 49.7 16.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 111.013 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.517 ' HB2' ' ND2' ' A' ' 63' ' ' ASN . 11.1 m-20 -144.24 162.78 35.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -57.97 149.72 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.525 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.6 p -50.15 -36.47 12.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.494 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -66.18 -31.28 72.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.476 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 10.2 tp10 -73.21 -38.21 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.886 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.1 OUTLIER -68.34 -53.68 22.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.525 HG22 ' O ' ' A' ' 67' ' ' VAL . 27.1 m -53.29 -53.78 21.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.495 ' O ' HG12 ' A' ' 75' ' ' VAL . 9.9 ptpt -57.84 -31.54 66.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.476 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 22.1 mmtp -75.24 -31.03 60.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.886 HG23 ' O ' ' A' ' 70' ' ' LEU . 47.7 t -74.19 -40.0 50.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 72' ' ' LYS . 0.7 OUTLIER -71.72 -33.65 49.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.21 -49.73 68.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.626 HG11 HG21 ' A' ' 23' ' ' ILE . 12.9 p -66.98 -48.46 79.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.547 ' SG ' HD22 ' A' ' 28' ' ' LEU . 8.2 t -52.67 -50.28 63.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -69.79 -30.51 68.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 56.5 tt0 -69.67 -21.02 63.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.512 ' HA ' HD22 ' A' ' 81' ' ' LEU . 0.2 OUTLIER -84.2 -19.76 33.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.62 39.59 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.799 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -111.93 136.65 50.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.771 . . . . 0.0 109.248 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.422 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 48.8 mt-10 -140.79 19.31 2.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.59 ' OE1' ' CE1' ' A' ' 87' ' ' PHE . 7.0 pt-20 167.94 158.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.439 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 4.6 t -103.54 85.7 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 108.291 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 87' ' ' PHE . . . . . 0.59 ' CE1' ' OE1' ' A' ' 85' ' ' GLU . 70.4 m-85 -55.63 -27.26 48.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.504 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 49.6 m -59.21 -15.46 15.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.17 -39.34 72.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 108.319 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.4 24.25 7.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.504 ' CB ' ' O ' ' A' ' 88' ' ' SER . 5.6 t80 -67.55 125.58 26.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.1 p . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -113.58 9.71 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.85 -51.27 57.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.529 HG13 ' N ' ' A' ' 20' ' ' TYR . 7.1 p -57.37 -55.67 19.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.529 ' N ' HG13 ' A' ' 19' ' ' VAL . 1.8 m-30 -51.34 -26.56 7.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.493 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.8 OUTLIER -75.91 -49.82 24.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.87 -44.93 86.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 1.025 HG22 HG13 ' A' ' 74' ' ' VAL . 2.2 pp -72.13 -29.64 33.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 41.0 tt0 -89.1 -1.73 58.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -67.95 -8.3 35.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.22 -1.21 5.34 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' THR . . . . . 1.02 HG23 ' HB1' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -56.51 -43.04 79.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.371 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.458 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -130.66 174.79 9.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.849 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.76 142.95 51.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.616 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -145.45 147.99 32.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 75.2 m -80.28 138.63 36.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 108.337 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -106.32 18.68 21.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.691 HG23 ' CD2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -107.39 -34.49 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.691 ' CD2' HG23 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -137.99 97.29 3.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.637 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -55.09 143.09 28.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.256 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 112.37 -32.87 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.596 HG21 ' SG ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -87.35 115.98 25.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 0.748 . . . . 0.0 110.411 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.736 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 14.5 m-85 -139.01 172.98 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.849 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 28.5 p90 -177.01 112.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.52 ' O ' ' N ' ' A' ' 42' ' ' SER . 60.7 p -83.56 153.5 24.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 40' ' ' SER . 6.6 p30 -39.85 94.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.52 ' N ' ' O ' ' A' ' 40' ' ' SER . 79.2 p -72.1 137.05 46.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.046 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.9 -27.92 11.3 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 110.971 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -145.33 83.9 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.67 -29.98 36.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.486 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 18.5 m -70.2 -25.17 63.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 17.7 tt0 -67.15 -26.35 66.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.271 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 1.02 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -68.22 -50.54 53.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 46' ' ' SER . 17.9 pt-20 -62.05 -43.01 99.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.336 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 31.5 tt0 -72.33 -34.68 68.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.804 ' C ' HD23 ' A' ' 51' ' ' LEU . 1.6 tt -66.61 -45.1 80.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.597 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -64.49 -41.16 96.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.453 ' HG3' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -68.05 -27.03 66.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 110.269 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.453 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 12.3 tt0 -70.33 -54.71 11.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.438 ' HD2' ' CE ' ' A' ' 58' ' ' LYS . 4.5 tptm -70.1 -34.68 73.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 1.028 ' CE2' HD12 ' A' ' 70' ' ' LEU . 1.8 t80 -69.14 -34.37 74.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.971 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -73.71 -39.54 64.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.438 ' CE ' ' HD2' ' A' ' 55' ' ' LYS . 1.6 pttp -81.53 3.33 25.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -145.0 81.76 0.21 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -54.15 135.99 42.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 0.78 . . . . 0.0 110.291 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.75 HG12 ' HE1' ' A' ' 56' ' ' PHE . 7.1 p -122.63 165.98 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 13.6 m -117.59 19.96 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 110.068 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 6.0 m120 -121.14 16.76 11.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.469 ' HB3' ' CG1' ' A' ' 61' ' ' VAL . 3.1 p90 -114.26 157.84 22.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 110.958 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 17.1 m-20 -113.39 -35.39 5.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.94 146.1 18.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.36 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 1.044 ' O ' HG22 ' A' ' 71' ' ' VAL . 14.6 p -67.65 -51.02 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.248 -179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.509 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 61.8 mt-10 -60.23 -32.38 71.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -74.2 -45.11 50.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 1.028 HD12 ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -61.31 -55.9 26.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 1.044 HG22 ' O ' ' A' ' 67' ' ' VAL . 3.6 m -52.17 -46.06 43.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -58.98 -35.91 73.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 1.006 ' O ' HG23 ' A' ' 77' ' ' VAL . 29.5 mmtt -73.28 -29.03 62.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 1.025 HG13 HG22 ' A' ' 23' ' ' ILE . 92.1 t -64.91 -51.37 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 6.2 p -63.67 -39.06 83.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -60.87 -40.24 92.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 1.006 HG23 ' O ' ' A' ' 73' ' ' LYS . 90.5 t -67.34 -49.27 73.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.5 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -55.3 -42.64 73.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 108.311 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.5 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 26.4 tt0 -75.74 -29.17 58.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.422 ' N ' ' O ' ' A' ' 76' ' ' ALA . 43.4 tt0 -75.63 -19.98 58.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 83' ' ' ALA . 12.4 mt -83.39 -15.85 48.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 82' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 35.56 34.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.521 1.138 . . . . 0.0 110.979 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.736 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -115.95 130.94 57.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 0.787 . . . . 0.0 109.314 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.471 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.1 pm0 -147.76 30.53 0.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 0.0 110.31 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.511 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 1.0 OUTLIER 163.3 154.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.596 ' SG ' HG21 ' A' ' 37' ' ' THR . 22.4 t -106.21 128.91 54.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 108.297 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 87' ' ' PHE . . . . . 0.449 ' CG ' ' N ' ' A' ' 88' ' ' SER . 3.2 p90 -88.78 -35.81 16.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 87' ' ' PHE . 50.9 m -64.12 -37.38 87.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.027 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.3 m -64.13 -16.87 62.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 108.318 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' ASP . . . . . 0.408 ' OD2' ' HA ' ' A' ' 87' ' ' PHE . 0.0 OUTLIER -106.52 -9.48 16.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.497 ' CE2' ' O ' ' A' ' 92' ' ' ASP . 89.8 t80 -87.06 156.07 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 111.022 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' ASP . . . . . 0.497 ' O ' ' CE2' ' A' ' 91' ' ' PHE . 1.6 p30 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.248 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.869 ' O ' HG23 ' A' ' 23' ' ' ILE . 33.8 m -66.71 -55.46 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.566 ' N ' HG23 ' A' ' 19' ' ' VAL . 2.2 m-30 -51.63 -33.8 34.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -46.66 39.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.881 ' HB2' HD11 ' A' ' 70' ' ' LEU . . . -57.26 -34.79 68.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.869 HG23 ' O ' ' A' ' 19' ' ' VAL . 1.4 pt -85.94 -33.82 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.504 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.2 mm-40 -75.43 -8.57 57.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.421 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -72.22 -16.19 61.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.338 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 133.64 46.31 0.11 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.962 HG22 HD23 ' A' ' 28' ' ' LEU . 15.7 m -94.83 -50.16 5.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 0.0 110.432 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.962 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -129.04 172.08 11.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.76 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.32 147.47 50.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.54 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 2.6 pp20? -144.37 140.99 29.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.696 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.42 120.9 8.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.294 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -79.4 -1.94 39.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.886 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.886 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.17 98.16 4.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.611 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.6 tp10 -71.64 123.37 22.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.54 -26.71 12.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.499 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.28 118.28 28.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 0.76 . . . . 0.0 110.379 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.778 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.1 m-85 -128.0 175.67 8.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 111.012 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.76 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 36.0 p90 -173.43 110.97 0.19 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 111.046 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.481 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 34.8 p -84.21 147.45 27.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -40.47 97.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 55.8 p -70.75 137.91 50.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.976 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.48 -27.7 11.09 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -145.19 81.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -33.63 42.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.9 t -67.87 -28.67 67.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -59.04 -32.09 69.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.95 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -62.66 -41.27 98.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.451 ' CG ' ' HB ' ' A' ' 71' ' ' VAL . 0.2 OUTLIER -68.06 -53.17 27.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.446 ' N ' ' CD ' ' A' ' 49' ' ' GLU . 88.1 mt-10 -52.82 -50.36 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.263 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 1.039 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -59.68 -40.84 89.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.706 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -62.83 -38.53 91.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -71.75 -27.88 63.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 58' ' ' LYS . 37.6 tt0 -72.79 -48.31 39.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.127 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.421 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 0.1 OUTLIER -69.58 -50.46 44.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.956 ' CD2' HD13 ' A' ' 70' ' ' LEU . 1.2 t80 -55.24 -51.47 66.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.443 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 18.1 pt-20 -67.01 -29.08 68.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 54' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.927 ' O ' HG22 ' A' ' 71' ' ' VAL . 15.1 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.524 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -48.74 -32.06 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 53.5 mm-40 -74.46 -49.69 21.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 1.021 ' O ' HG23 ' A' ' 74' ' ' VAL . 5.7 tt -57.61 -55.98 27.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.927 HG22 ' O ' ' A' ' 67' ' ' VAL . 2.9 m -50.49 -51.1 19.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.576 ' O ' HG12 ' A' ' 75' ' ' VAL . 0.0 OUTLIER -56.99 -40.39 76.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.869 ' O ' HG22 ' A' ' 77' ' ' VAL . 0.2 OUTLIER -75.48 -22.52 57.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 1.021 HG23 ' O ' ' A' ' 70' ' ' LEU . 94.9 t -73.45 -40.69 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.576 HG12 ' O ' ' A' ' 72' ' ' LYS . 9.5 p -74.78 -33.31 30.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.433 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -68.21 -54.36 18.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.869 HG22 ' O ' ' A' ' 73' ' ' LYS . 17.2 m -57.18 -50.54 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.493 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.8 OUTLIER -53.38 -41.23 65.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.493 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.5 tp10 -74.78 -28.01 60.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 76' ' ' ALA . 73.9 tt0 -72.68 -20.67 61.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.534 HD13 ' CD2' ' A' ' 38' ' ' TYR . 12.3 mt -83.2 -19.09 37.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.458 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.07 46.06 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.778 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -118.24 133.7 55.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 0.758 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.473 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.7 OUTLIER -141.54 14.48 2.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.251 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.473 ' HB2' ' O ' ' A' ' 84' ' ' GLU . 40.0 tt0 174.53 157.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.433 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 5.7 t -103.56 85.57 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 108.34 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 52.3 m-85 -56.6 -23.21 39.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.499 ' H ' HG21 ' A' ' 37' ' ' THR . 23.2 t -63.92 -15.37 58.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.056 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 179.984 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.419 ' O ' ' CB ' ' A' ' 22' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.785 ' O ' HG23 ' A' ' 23' ' ' ILE . 10.5 p -72.88 -46.28 53.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.0 m-30 -67.35 -36.05 80.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.449 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -75.65 -41.58 41.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.523 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -67.22 -37.56 83.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.917 HG22 HG13 ' A' ' 74' ' ' VAL . 1.9 pp -81.59 -21.35 10.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.533 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 26.3 tt0 -96.62 -7.94 32.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 55' ' ' LYS . . . -65.42 -27.29 68.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.478 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 147.93 42.55 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.738 HG23 ' CA ' ' A' ' 48' ' ' ALA . 1.9 m -95.75 -49.71 5.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.77 . . . . 0.0 110.402 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.753 HD22 ' SG ' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -126.81 175.99 7.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.827 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.42 158.29 38.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 5.5 pm0 -153.76 143.14 21.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.691 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.71 120.74 8.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -80.44 -0.75 38.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.91 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.6 -9.41 10.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.91 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.36 102.16 6.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.588 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -73.7 131.35 41.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.319 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 106.3 -32.54 7.23 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.416 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -82.17 133.78 35.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 0.72 . . . . 0.0 110.345 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.751 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 24.4 m-85 -141.75 174.44 10.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 111.047 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.827 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 35.1 p90 -173.55 113.85 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.474 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 78.5 p -89.87 149.59 22.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -40.32 97.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.1 p -71.87 138.41 48.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.22 -26.31 17.31 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 35.6 m-20 -143.07 85.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 mm -70.27 -26.18 28.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.26 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -71.25 -28.66 64.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -58.98 -27.51 65.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.738 ' CA ' HG23 ' A' ' 27' ' ' THR . . . -67.36 -49.59 63.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.446 ' O ' HG12 ' A' ' 71' ' ' VAL . 1.7 pt-20 -59.13 -41.66 88.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.421 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.7 OUTLIER -69.95 -36.93 75.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.478 HD13 ' O ' ' A' ' 26' ' ' GLY . 13.0 mt -57.94 -52.6 64.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.893 ' CB ' HG21 ' A' ' 74' ' ' VAL . . . -65.37 -35.91 82.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 16.1 ttm180 -53.92 -46.51 71.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 58' ' ' LYS . 1.7 tp10 -77.9 -45.29 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -49.0 -53.68 18.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.813 ' CD2' HD22 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.66 -41.57 65.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.565 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 25.6 tt0 -63.39 -12.02 27.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 54' ' ' GLU . 12.3 tttp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.571 HG23 ' CE2' ' A' ' 56' ' ' PHE . 2.0 p . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.478 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 19.3 mm-40 -67.38 -28.92 68.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -72.69 -44.41 61.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.813 HD22 ' CD2' ' A' ' 56' ' ' PHE . 5.5 tt -62.55 -54.49 39.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.494 HG22 ' O ' ' A' ' 67' ' ' VAL . 27.9 m -53.42 -45.77 57.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -58.25 -38.46 76.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -71.07 -28.68 64.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.917 HG13 HG22 ' A' ' 23' ' ' ILE . 85.4 t -68.72 -53.02 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 12.8 p -62.78 -34.25 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.05 -55.01 40.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.585 HG11 HG12 ' A' ' 23' ' ' ILE . 0.9 OUTLIER -62.33 -36.03 72.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.753 ' SG ' HD22 ' A' ' 28' ' ' LEU . 9.9 m -55.86 -50.51 70.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 108.331 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -72.9 -29.31 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.145 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -70.6 -21.57 62.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.469 HD12 HD11 ' A' ' 28' ' ' LEU . 9.7 mt -85.82 -18.84 31.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.84 48.51 0.37 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.123 . . . . 0.0 110.996 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.751 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -121.42 134.68 55.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 0.739 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.403 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 2.4 pt-20 -144.46 18.09 1.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.436 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 0.4 OUTLIER 172.2 155.5 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -101.49 88.08 3.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 108.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 37.8 t80 -55.4 -27.99 51.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.031 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.416 ' H ' HG21 ' A' ' 37' ' ' THR . 50.9 m -58.21 -15.96 11.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.044 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.284 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.425 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.519 ' CG2' HG21 ' A' ' 77' ' ' VAL . 1.0 OUTLIER -76.51 -48.36 27.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.27 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.504 ' HA ' ' CG1' ' A' ' 23' ' ' ILE . 1.7 m-85 -64.29 -31.48 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -77.22 -41.65 30.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -65.61 -44.17 87.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.981 HG22 HG13 ' A' ' 74' ' ' VAL . 2.6 pp -67.71 -34.8 69.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 4.2 pt-20 -90.34 -3.07 57.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 110.25 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.487 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -65.92 -10.36 38.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 149.0 -14.18 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.382 1.051 . . . . 0.0 110.995 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.572 HG23 ' CB ' ' A' ' 48' ' ' ALA . 0.7 OUTLIER -56.51 -49.88 73.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 0.753 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.666 HD11 ' CD1' ' A' ' 23' ' ' ILE . 2.9 pp -132.9 174.66 10.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 1.07 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -137.93 159.83 40.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.624 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.8 OUTLIER -150.41 141.36 22.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.689 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.83 121.11 9.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 108.319 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.6 tp10 -81.01 -1.42 43.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.864 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.36 -8.88 10.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.864 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -128.67 97.87 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -71.82 123.67 23.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.01 -26.39 12.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.52 1.138 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.482 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.17 129.51 35.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 110.39 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.837 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 33.1 m-85 -140.62 173.39 11.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 111.032 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 1.07 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 16.2 p90 -168.34 121.4 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.1 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.484 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 46.3 t -97.63 144.66 27.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -39.98 97.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 5.1 p -71.53 138.92 49.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.966 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.19 -25.18 19.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.026 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -143.35 84.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.483 ' O ' HG23 ' A' ' 75' ' ' VAL . 1.7 mm -70.24 -33.39 54.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 45.6 m -69.82 -25.83 63.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.051 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.441 ' HG3' ' CD1' ' A' ' 51' ' ' LEU . 10.9 tp10 -58.36 -26.93 63.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.572 ' CB ' HG23 ' A' ' 27' ' ' THR . . . -65.5 -49.14 70.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -64.78 -32.45 74.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.69 -57.65 5.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.514 ' O ' ' CG ' ' A' ' 55' ' ' LYS . 20.3 mt -55.21 -36.18 65.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.942 ' HB1' HG21 ' A' ' 74' ' ' VAL . . . -71.98 -38.87 69.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 35.1 ttp180 -56.7 -48.3 77.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.462 ' O ' ' N ' ' A' ' 58' ' ' LYS . 25.1 tp10 -77.59 -45.22 25.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.514 ' CG ' ' O ' ' A' ' 51' ' ' LEU . 42.1 mmtt -49.93 -53.88 23.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.773 ' CD2' HD12 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.21 -36.13 69.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.4 tp10 -71.46 -12.86 61.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.501 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 68' ' ' GLU . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.476 ' N ' ' CG2' ' A' ' 67' ' ' VAL . 2.1 tt0 -58.87 -35.54 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 30.0 tt0 -71.24 -41.86 69.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.773 HD12 ' CD2' ' A' ' 56' ' ' PHE . 1.7 tm? -60.31 -53.35 58.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.459 ' CG1' ' HG3' ' A' ' 53' ' ' ARG . 30.6 m -54.95 -46.08 76.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.409 ' HG2' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -60.08 -36.89 78.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.409 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 0.9 OUTLIER -67.32 -30.66 70.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.966 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.981 HG13 HG22 ' A' ' 23' ' ' ILE . 24.9 t -70.02 -57.56 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 109.351 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.483 HG23 ' O ' ' A' ' 45' ' ' ILE . 0.3 OUTLIER -58.22 -34.6 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -62.74 -53.81 48.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.697 ' CG1' HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -57.85 -46.06 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.604 ' SG ' HD23 ' A' ' 28' ' ' LEU . 82.2 m -52.54 -50.33 63.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -66.14 -29.09 69.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -73.5 -21.02 60.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.473 HD22 ' HA ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER -84.66 -18.01 36.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.459 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.1 58.11 0.5 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.837 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -130.28 135.53 48.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.445 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 3.9 mt-10 -140.87 20.64 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 110.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.482 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.0 OUTLIER 163.97 160.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.3 t -103.53 86.63 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 108.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 29.9 t80 -56.06 -27.74 54.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.482 ' H ' HG21 ' A' ' 37' ' ' THR . 66.0 m -58.6 -16.25 15.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.015 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.306 -179.981 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.884 ' O ' HG22 ' A' ' 23' ' ' ILE . 2.2 m -56.33 -52.18 54.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.541 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 2.4 m-30 -50.82 -40.76 56.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.418 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.4 OUTLIER -60.59 -47.11 94.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.45 ' HB2' ' CD2' ' A' ' 56' ' ' PHE . . . -60.73 -55.87 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 1.073 HG21 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -66.27 -12.22 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.541 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.3 tp10 -94.63 -24.33 17.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -52.53 -26.43 13.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.91 52.44 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.477 1.111 . . . . 0.0 111.001 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.943 HG22 HD23 ' A' ' 28' ' ' LEU . 1.8 m -94.31 -48.1 6.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.749 . . . . 0.0 110.396 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.943 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.85 175.12 6.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.744 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.15 152.55 47.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.602 ' HB3' ' CD1' ' A' ' 38' ' ' TYR . 1.3 pm0 -146.78 139.72 25.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.705 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.37 115.28 2.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.108 . . . . 0.0 108.287 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 28.4 tt0 -79.2 2.9 19.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.922 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.85 -10.26 10.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.922 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.36 106.33 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.614 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -73.76 120.26 19.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.62 -8.49 30.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.527 HG21 ' HB2' ' A' ' 88' ' ' SER . 71.8 p -96.49 132.35 42.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 0.772 . . . . 0.0 110.397 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.768 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 32.4 m-85 -142.51 165.15 28.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.744 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 37.6 p90 -173.2 113.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 111.043 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.477 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 41.2 p -89.17 149.08 23.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.2 OUTLIER -40.21 97.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' SER . 24.6 p -71.11 138.62 49.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.49 -26.82 13.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -143.94 83.23 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 0.781 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -71.88 -38.06 63.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 36.7 p -68.69 -28.36 66.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -58.97 -27.66 65.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.908 ' HA ' HD12 ' A' ' 51' ' ' LEU . . . -70.45 -31.02 68.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.513 ' O ' HG12 ' A' ' 71' ' ' VAL . 1.0 OUTLIER -76.26 -43.74 40.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.519 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.3 pt-20 -62.75 -47.45 83.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.953 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -72.25 -27.54 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.27 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.891 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -68.8 -44.29 73.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.515 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 2.1 ptp180 -67.64 -40.14 84.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.445 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 33.6 tp10 -65.61 -53.14 45.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -53.75 -52.32 60.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.45 ' CD2' ' HB2' ' A' ' 22' ' ' ALA . 1.5 t80 -68.03 -30.11 69.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 111.015 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 6.3 tm-20 -73.3 -20.18 60.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.254 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.2 tptt . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.988 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.47 ' CG2' ' HD3' ' A' ' 53' ' ' ARG . 7.3 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.435 ' HA ' HG22 ' A' ' 71' ' ' VAL . 31.9 mm-40 -63.63 -34.84 78.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.513 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 6.7 tp10 -74.75 -29.85 61.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.279 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.895 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.5 OUTLIER -74.04 -51.09 16.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.513 HG12 ' O ' ' A' ' 49' ' ' GLU . 29.8 m -60.38 -43.24 93.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.9 tppt? -66.44 -52.32 47.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 1.032 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -55.57 -35.33 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.895 HG23 ' O ' ' A' ' 70' ' ' LEU . 54.9 t -68.63 -57.8 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.2 t -52.62 -34.41 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.66 -40.59 88.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 1.073 HG11 HG21 ' A' ' 23' ' ' ILE . 39.8 t -68.14 -48.1 75.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 26.1 m -56.24 -51.22 68.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -66.88 -33.99 76.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.42 ' N ' ' HG3' ' A' ' 79' ' ' GLU . 14.0 tt0 -68.91 -22.34 64.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.523 HD12 HD11 ' A' ' 28' ' ' LEU . 11.3 mt -86.17 -19.31 30.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.448 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.22 52.76 0.41 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.535 1.147 . . . . 0.0 110.961 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.768 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -127.87 134.27 49.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.411 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 11.0 mp0 -142.18 17.97 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.441 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.4 tt0 173.17 158.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.43 ' SG ' HG21 ' A' ' 37' ' ' THR . 1.4 t -106.0 89.68 3.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -55.35 -29.74 58.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.527 ' HB2' HG21 ' A' ' 37' ' ' THR . 41.8 m -56.18 -16.96 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.407 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.51 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.558 HG13 ' N ' ' A' ' 20' ' ' TYR . 13.7 p -69.09 -55.21 16.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.558 ' N ' HG13 ' A' ' 19' ' ' VAL . 2.8 m-85 -49.85 -46.17 51.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.603 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 7.0 tt -69.7 -33.2 55.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 19' ' ' VAL . . . -60.06 -32.81 71.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.582 ' CG2' HG13 ' A' ' 74' ' ' VAL . 0.1 OUTLIER -100.53 -21.46 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' A' ' 20' ' ' TYR . 6.6 mt-10 -97.16 7.51 46.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.603 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -77.49 -5.66 50.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.57 -16.13 1.44 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.51 HG22 ' O ' ' A' ' 23' ' ' ILE . 0.3 OUTLIER -64.06 -32.63 74.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 0.747 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.544 ' HG ' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -121.73 142.46 50.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.801 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.78 139.45 52.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.545 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 1.2 pp20? -140.37 144.16 36.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.678 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -58.61 123.08 15.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -80.26 -2.73 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.88 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.84 -8.31 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.88 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.73 98.2 4.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.611 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.419 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 pt-20 -71.88 122.79 21.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.86 -25.33 17.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.462 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.76 115.77 27.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 0.76 . . . . 0.0 110.408 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.822 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.3 m-85 -126.53 175.44 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.801 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 18.5 p90 -172.17 118.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.544 ' CB ' ' HG ' ' A' ' 28' ' ' LEU . 18.1 p -93.12 152.45 19.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -49.12 95.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.428 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.5 t -70.35 139.64 52.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.5 -26.92 12.12 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 29.0 t0 -144.63 83.69 1.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 0.797 . . . . 0.0 109.336 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.525 HD13 ' SG ' ' A' ' 78' ' ' CYS . 0.8 OUTLIER -71.7 -31.62 42.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.083 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.473 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 71.5 m -61.32 -24.51 66.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.598 ' CG ' HD12 ' A' ' 51' ' ' LEU . 1.8 tt0 -58.19 -24.6 59.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -63.21 -50.33 70.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.473 ' CG ' ' O ' ' A' ' 46' ' ' SER . 8.9 pt-20 -70.03 -37.59 75.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.422 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 4.0 mm-40 -59.93 -59.17 5.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.138 . . . . 0.0 110.288 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.598 HD12 ' CG ' ' A' ' 47' ' ' GLU . 12.9 mt -58.65 -37.91 76.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.976 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -65.96 -34.3 77.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.711 ' HG3' HG11 ' A' ' 71' ' ' VAL . 27.0 mtp85 -65.43 -43.9 89.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.334 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 61.2 tt0 -72.07 -55.41 7.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.419 ' HD2' ' N ' ' A' ' 55' ' ' LYS . 0.3 OUTLIER -52.43 -52.52 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.873 ' CD2' HD12 ' A' ' 70' ' ' LEU . 24.4 t80 -65.99 -31.34 72.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.491 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 1.9 tm-20 -67.13 -29.16 68.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.8 mtpm? . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.3 -179.977 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 21.4 t . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.422 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 10.9 pt-20 -48.72 -41.31 31.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.41 ' N ' ' CG ' ' A' ' 68' ' ' GLU . 29.1 tt0 -68.66 -40.55 80.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.873 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -61.03 -53.83 52.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.711 HG11 ' HG3' ' A' ' 53' ' ' ARG . 26.0 m -56.16 -40.73 66.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -58.09 -42.07 84.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.2 mptt -68.87 -28.77 67.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.338 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.976 HG11 ' HB2' ' A' ' 52' ' ' ALA . 61.2 t -67.43 -57.33 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -60.0 -34.16 55.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.235 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -60.73 -48.33 82.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -43.71 97.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.525 ' SG ' HD13 ' A' ' 45' ' ' ILE . 7.5 t -52.07 -50.03 62.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 108.286 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 -72.73 -28.68 62.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -68.52 -20.57 64.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 5.1 mt -83.39 -17.46 42.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.21 39.35 0.08 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.822 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -113.33 132.99 55.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 2.1 mp0 -138.88 25.07 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.546 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.8 mt-10 158.97 162.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.2 t -105.98 85.7 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 108.355 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -54.98 -28.09 49.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.132 . . . . 0.0 110.986 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.462 ' H ' HG21 ' A' ' 37' ' ' THR . 69.6 m -58.65 -15.13 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 108.342 179.999 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.845 ' O ' HG23 ' A' ' 23' ' ' ILE . 13.1 p -77.31 -46.47 28.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.515 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.5 m-30 -65.23 -32.82 74.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.58 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 3.5 tp -77.64 -43.85 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.14 -34.82 78.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 1.069 HG22 HG13 ' A' ' 74' ' ' VAL . 1.8 pp -82.83 -26.58 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 29.8 tt0 -99.69 4.76 45.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -78.03 1.46 20.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.42 -9.6 3.49 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.606 HG22 HD23 ' A' ' 28' ' ' LEU . 0.5 OUTLIER -57.33 -48.76 78.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 110.396 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.606 HD23 HG22 ' A' ' 27' ' ' THR . 0.8 OUTLIER -135.79 172.1 13.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.335 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.938 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -129.34 154.34 46.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.588 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -145.11 147.95 33.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -81.13 138.62 35.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 108.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -101.84 19.26 18.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.746 HG13 ' CE1' ' A' ' 34' ' ' HIS . 1.5 p -105.92 -34.56 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.746 ' CE1' HG13 ' A' ' 33' ' ' VAL . 0.2 OUTLIER -136.35 100.64 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.6 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.6 mm-40 -59.81 138.73 57.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.96 -31.28 7.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.458 1.099 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.467 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -86.88 115.52 24.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.38 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.804 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 6.1 m-85 -131.91 175.5 9.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.938 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 30.6 p90 -172.73 112.63 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.486 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 91.7 p -87.54 152.11 22.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -40.64 96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.475 ' N ' ' O ' ' A' ' 40' ' ' SER . 32.5 t -71.97 138.61 48.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.98 -28.09 11.77 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -145.24 84.28 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -70.66 -34.84 58.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.2 p -67.86 -25.64 65.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.9 tp10 -60.28 -25.36 65.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.605 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -65.18 -50.37 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.48 ' CG ' ' O ' ' A' ' 46' ' ' SER . 6.7 pt-20 -67.85 -37.01 81.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 65.2 tt0 -63.3 -59.78 4.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.346 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.921 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -61.29 -27.39 68.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.915 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.44 -36.76 76.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.539 ' HB2' HG11 ' A' ' 71' ' ' VAL . 0.7 OUTLIER -68.78 -40.12 79.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.577 1.173 . . . . 0.0 110.354 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -72.36 -56.51 5.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.496 ' HG3' HD21 ' A' ' 51' ' ' LEU . 23.9 mmtm -53.02 -51.53 61.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.351 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.722 ' CE2' ' CD1' ' A' ' 70' ' ' LEU . 41.3 t80 -63.54 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 37.6 tp10 -74.95 -9.09 58.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 32.3 tptt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.532 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.1 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.5 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 7.1 tt0 -67.22 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 110.245 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' A' ' 72' ' ' LYS . 39.0 tp10 -72.48 -31.72 65.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.722 ' CD1' ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -74.88 -53.89 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.539 HG11 ' HB2' ' A' ' 53' ' ' ARG . 20.1 m -50.72 -48.23 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.455 ' HG2' ' O ' ' A' ' 69' ' ' GLU . 0.5 OUTLIER -61.83 -38.34 87.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 0.0 OUTLIER -70.23 -28.11 65.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 1.069 HG13 HG22 ' A' ' 23' ' ' ILE . 62.9 t -67.01 -57.25 10.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 3.1 p -61.31 -33.82 58.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -57.99 -54.41 47.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.538 HG11 HG12 ' A' ' 23' ' ' ILE . 1.0 OUTLIER -55.97 -47.98 79.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.467 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -52.44 -40.98 62.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 108.32 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.467 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 50.0 tt0 -74.77 -30.87 61.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 70.2 mt-10 -70.06 -20.83 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.141 . . . . 0.0 110.279 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.466 HD13 ' CD2' ' A' ' 38' ' ' TYR . 19.9 mt -84.33 -18.04 37.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.15 53.5 0.54 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.53 1.144 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.804 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -130.97 135.4 47.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.264 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.539 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 0.1 OUTLIER -141.93 22.71 2.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.2 OUTLIER 157.69 148.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.289 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.467 ' HA ' HG22 ' A' ' 37' ' ' THR . 29.0 p -106.21 111.92 24.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 108.321 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 54.1 p90 -68.77 -13.86 62.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.565 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.5 m -59.18 -48.4 81.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 6.5 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 108.325 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.552 ' O ' HG23 ' A' ' 23' ' ' ILE . 9.9 p -61.82 -52.06 65.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.523 ' N ' HG13 ' A' ' 19' ' ' VAL . 1.5 m-30 -50.89 -29.8 12.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.456 HD13 ' HA ' ' A' ' 21' ' ' ILE . 0.4 OUTLIER -75.16 -50.6 23.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.333 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.35 -36.87 34.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.992 HG21 HG21 ' A' ' 77' ' ' VAL . 2.2 pt -81.33 -32.25 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -72.61 -12.41 61.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.467 ' HB1' ' CE ' ' A' ' 55' ' ' LYS . . . -64.34 -13.71 51.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.461 ' O ' HD11 ' A' ' 51' ' ' LEU . . . 124.73 36.35 0.6 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.787 HG23 HD12 ' A' ' 28' ' ' LEU . 0.5 OUTLIER -94.93 -32.47 13.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 0.754 . . . . 0.0 110.426 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.787 HD12 HG23 ' A' ' 27' ' ' THR . 0.3 OUTLIER -120.94 164.07 17.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.654 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.67 133.48 50.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.604 ' CD ' ' CE2' ' A' ' 38' ' ' TYR . 5.7 pm0 -149.41 149.4 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.292 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 68.2 m -82.58 139.23 33.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 108.306 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -98.36 19.21 14.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.536 HG13 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -106.77 -33.2 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.609 ' CD2' ' OG ' ' A' ' 88' ' ' SER . 9.0 p-80 -134.59 97.03 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.598 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -65.1 145.8 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.64 -30.14 8.76 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.81 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -97.71 115.27 27.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 0.783 . . . . 0.0 110.381 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.618 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.4 m-85 -130.88 176.05 8.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.654 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 25.1 p90 -173.29 119.05 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.482 ' HB2' HD21 ' A' ' 28' ' ' LEU . 19.5 t -83.2 152.44 25.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.972 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.424 ' C ' ' O ' ' A' ' 40' ' ' SER . 17.1 p-10 -38.64 96.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.48 ' N ' ' O ' ' A' ' 40' ' ' SER . 3.0 t -67.1 133.04 49.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.033 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.03 -30.8 8.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.454 1.096 . . . . 0.0 111.032 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -148.32 83.34 1.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.772 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.1 pt -72.44 -29.71 32.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 41.8 m -72.66 -25.57 61.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.8 tt0 -57.56 -30.15 65.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.766 ' HA ' HD22 ' A' ' 51' ' ' LEU . . . -70.21 -36.56 74.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.778 ' HB3' HG23 ' A' ' 75' ' ' VAL . 0.3 OUTLIER -71.95 -36.71 69.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.415 ' HG2' ' NH2' ' A' ' 53' ' ' ARG . 7.5 mt-10 -72.25 -58.47 3.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 1.095 HD23 ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -58.23 -26.51 62.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 1.095 ' N ' HD23 ' A' ' 51' ' ' LEU . . . -72.57 -46.01 56.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.582 ' CB ' ' CG1' ' A' ' 71' ' ' VAL . 0.1 OUTLIER -57.61 -44.27 85.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.507 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 12.7 tt0 -76.3 -33.3 59.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.467 ' CE ' ' HB1' ' A' ' 25' ' ' ALA . 16.1 mmmt -61.1 -53.23 59.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.66 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.66 -40.78 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.996 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.596 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 68.7 tt0 -55.07 -40.88 70.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 110.315 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.271 -179.987 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.469 ' O ' HG22 ' A' ' 71' ' ' VAL . 3.0 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.471 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 28.0 mt-10 -67.17 -27.06 66.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -73.87 -47.59 37.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.67 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.0 OUTLIER -60.03 -54.09 50.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.582 ' CG1' ' CB ' ' A' ' 53' ' ' ARG . 32.1 m -53.26 -52.04 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.502 ' N ' HG23 ' A' ' 71' ' ' VAL . 21.1 tttt -54.15 -34.31 60.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.927 ' O ' HG13 ' A' ' 77' ' ' VAL . 17.1 mmmt -72.24 -29.83 64.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.945 HG13 HG22 ' A' ' 23' ' ' ILE . 60.7 t -72.25 -44.35 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.778 HG23 ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -71.74 -33.04 47.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -63.15 -47.61 81.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.992 HG21 HG21 ' A' ' 23' ' ' ILE . 5.1 m -68.48 -35.28 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.44 ' HB2' HD11 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -56.22 -50.79 70.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 108.262 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.92 -40.22 68.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -62.29 -18.95 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.548 HD12 HD22 ' A' ' 28' ' ' LEU . 10.4 mt -82.31 -14.79 54.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.83 38.53 0.06 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.618 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -121.46 128.57 52.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 0.783 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.531 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 1.4 pp20? -149.71 18.85 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.531 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 175.11 135.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.342 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.81 ' HA ' HG22 ' A' ' 37' ' ' THR . 26.5 p -107.78 89.95 3.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 108.313 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -57.99 -15.13 7.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.609 ' OG ' ' CD2' ' A' ' 34' ' ' HIS . 0.3 OUTLIER -59.87 -32.74 70.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.975 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 108.329 -179.977 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.823 ' O ' HG22 ' A' ' 23' ' ' ILE . 6.5 p -55.2 -56.36 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.542 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 1.8 m-30 -49.1 -36.19 18.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.506 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -63.97 -52.22 59.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' HG22 ' A' ' 21' ' ' ILE . . . -53.98 -53.74 48.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.823 HG22 ' O ' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -66.55 -18.78 24.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 48.6 mt-10 -98.84 -0.35 42.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB2' ' HG2' ' A' ' 55' ' ' LYS . . . -70.36 -4.62 23.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.92 -0.17 4.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 0.0 111.041 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.685 HG23 ' HA ' ' A' ' 48' ' ' ALA . 0.9 OUTLIER -56.63 -45.18 81.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 110.393 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.751 HD11 HD11 ' A' ' 23' ' ' ILE . 3.2 pp -139.73 174.52 10.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.988 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -139.41 165.27 27.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.619 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 17.1 pm0 -161.46 146.55 13.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.483 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.8 OUTLIER -60.19 120.42 9.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 108.266 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -74.08 -1.14 18.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -106.69 -27.3 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.495 ' N ' ' CD2' ' A' ' 34' ' ' HIS . 1.4 m170 -100.53 92.67 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.612 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -68.9 119.75 13.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.087 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 108.92 -31.58 7.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.433 ' OG1' ' CB ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -83.79 130.88 34.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 110.422 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.857 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 32.9 m-85 -142.06 177.95 7.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.097 . . . . 0.0 110.995 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.988 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 34.6 p90 -167.9 113.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' SER . 4.2 p -92.66 147.47 22.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.45 ' CB ' ' OE1' ' A' ' 47' ' ' GLU . 0.8 OUTLIER -42.98 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.273 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' SER . 21.6 p -71.35 138.86 49.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 110.033 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.82 -27.44 12.06 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -144.78 83.44 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -72.11 -27.45 27.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 66.7 m -66.67 -25.68 66.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.46 ' HG3' HD12 ' A' ' 51' ' ' LEU . 1.1 pt-20 -58.2 -27.72 64.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.685 ' HA ' HG23 ' A' ' 27' ' ' THR . . . -60.78 -46.24 91.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.492 ' CG ' ' HB ' ' A' ' 75' ' ' VAL . 36.9 mt-10 -68.2 -44.44 75.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 41.9 tp10 -55.27 -58.8 6.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.46 HD12 ' HG3' ' A' ' 47' ' ' GLU . 11.5 mt -59.66 -35.05 73.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.966 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -61.81 -43.52 98.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -27.93 65.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 110.297 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 -67.97 -53.77 23.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.58 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 45.2 tptt -71.18 -37.58 72.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.482 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 3.3 t80 -61.96 -51.58 67.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.41 ' CG ' ' N ' ' A' ' 58' ' ' LYS . 8.6 pt-20 -65.3 -40.86 94.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.337 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.41 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 7.9 mtmp? . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.507 HG13 ' N ' ' A' ' 68' ' ' GLU . 11.4 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.507 ' N ' HG13 ' A' ' 67' ' ' VAL . 72.7 tt0 -58.4 -33.45 69.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.329 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.5 tp10 -71.54 -38.86 71.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.805 ' O ' HG23 ' A' ' 74' ' ' VAL . 1.1 tm? -67.12 -54.09 24.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.484 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 26.4 m -53.86 -42.95 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 27.5 tttt -62.72 -37.99 88.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 15.4 tttp -75.08 -24.71 58.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.966 HG11 ' HB2' ' A' ' 52' ' ' ALA . 70.0 t -68.21 -57.41 9.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.492 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 3.6 p -62.99 -38.02 80.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -54.05 -53.89 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.599 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -63.36 -40.58 89.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.432 ' SG ' ' CB ' ' A' ' 40' ' ' SER . 6.6 t -51.92 -50.38 61.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -74.28 -28.89 61.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 -68.13 -20.06 64.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 110.31 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 4.2 mt -82.9 -17.73 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.2 50.51 0.5 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.563 1.165 . . . . 0.0 110.982 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.857 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -138.0 130.33 29.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 56.1 mt-10 -134.96 28.37 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.567 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.4 mm-40 161.9 158.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' ND1' ' A' ' 34' ' ' HIS . 43.4 t -92.82 79.13 4.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 108.266 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 79.3 t80 -39.94 -49.02 2.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -49.85 -41.91 46.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.944 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 108.272 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.85 ' CG2' HG21 ' A' ' 77' ' ' VAL . 0.2 OUTLIER -53.93 -55.75 12.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.532 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -56.99 -26.92 60.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.464 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -71.59 -38.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.477 ' O ' ' CG2' ' A' ' 27' ' ' THR . . . -70.8 -47.03 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.771 HG22 ' HA ' ' A' ' 74' ' ' VAL . 1.5 pp -68.16 -23.25 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 86.4 mt-10 -98.45 -11.57 22.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.817 ' HB1' ' CD ' ' A' ' 55' ' ' LYS . . . -52.18 -26.77 12.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 135.98 39.86 0.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.609 ' HB ' ' HB1' ' A' ' 48' ' ' ALA . 0.2 OUTLIER -95.59 -45.03 7.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.431 0.724 . . . . 0.0 110.429 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.591 HD23 ' HB2' ' A' ' 78' ' ' CYS . 0.4 OUTLIER -122.43 174.09 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.83 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -135.44 155.17 50.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.627 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.3 pm0 -151.14 141.44 22.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.681 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.72 118.86 5.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -80.3 1.06 30.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.538 HG23 ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -107.61 -12.69 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.681 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -126.66 91.82 3.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.611 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -64.91 126.88 29.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.9 -31.72 7.07 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.515 1.135 . . . . 0.0 111.041 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.411 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -85.05 135.56 33.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 0.0 110.411 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.762 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 28.4 m-85 -141.56 175.59 9.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.83 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 27.9 p90 -174.86 111.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.999 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.472 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 65.6 p -85.38 151.67 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.023 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.95 97.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.455 ' N ' ' O ' ' A' ' 40' ' ' SER . 13.3 t -71.11 136.69 48.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.06 -29.94 9.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.71 81.4 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 0.727 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -73.28 -25.24 21.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 2.4 m -72.69 -26.06 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -58.92 -37.38 76.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.609 ' HB1' ' HB ' ' A' ' 27' ' ' THR . . . -65.46 -32.4 74.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.438 ' HG3' ' CG1' ' A' ' 71' ' ' VAL . 1.0 OUTLIER -71.61 -50.41 31.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.304 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.09 -47.32 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.234 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.991 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.79 -44.36 90.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.718 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -67.05 -34.38 77.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.568 ' HA ' ' CD2' ' A' ' 56' ' ' PHE . 24.7 ttm180 -60.78 -43.44 98.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.266 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 26.8 mm-40 -77.89 -33.41 51.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.817 ' CD ' ' HB1' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -61.73 -54.14 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.67 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.56 -37.25 68.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.509 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 24.9 tt0 -58.85 -35.26 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.458 ' O ' ' CG ' ' A' ' 58' ' ' LYS . 12.6 tttm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.158 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.983 ' O ' HG22 ' A' ' 71' ' ' VAL . 14.5 p . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.536 ' N ' HG13 ' A' ' 67' ' ' VAL . 2.6 tp10 -60.62 -31.07 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -75.38 -42.33 54.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.1 . . . . 0.0 110.27 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 1.003 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.3 OUTLIER -63.76 -53.64 47.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.25 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.983 HG22 ' O ' ' A' ' 67' ' ' VAL . 6.9 m -62.16 -37.9 79.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.481 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -63.78 -42.06 97.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.48 ' HG2' ' CG2' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -71.66 -25.65 62.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 1.003 HG23 ' O ' ' A' ' 70' ' ' LEU . 98.5 t -72.06 -55.7 12.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 4.3 p -67.55 -33.89 64.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 72' ' ' LYS . . . -64.25 -52.38 59.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.155 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.85 HG21 ' CG2' ' A' ' 19' ' ' VAL . 2.6 t -61.99 -48.63 87.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.591 ' HB2' HD23 ' A' ' 28' ' ' LEU . 2.0 t -56.72 -40.19 75.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 108.283 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -74.92 -29.09 60.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 17.3 mt-10 -73.46 -21.34 60.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.462 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.2 mt -84.17 -18.95 35.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.462 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.1 45.92 0.21 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.504 1.128 . . . . 0.0 111.063 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.762 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -116.19 137.48 52.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.468 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 15.7 mt-10 -143.37 23.9 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 110.329 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.468 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 162.53 152.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.428 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -99.15 89.06 4.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 108.322 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . 0.475 ' CD1' ' C ' ' A' ' 87' ' ' PHE . 2.2 p90 -56.24 -28.21 57.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.431 ' HB2' ' CD2' ' A' ' 34' ' ' HIS . 23.0 m -57.81 -15.87 9.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 0.0 108.276 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.703 ' O ' HG23 ' A' ' 23' ' ' ILE . 14.1 p -68.07 -49.05 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -61.95 -42.99 99.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.481 ' CG2' ' CZ ' ' A' ' 56' ' ' PHE . 0.5 OUTLIER -69.17 -39.96 79.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.434 ' HB2' ' CD2' ' A' ' 56' ' ' PHE . . . -66.25 -35.16 79.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 1.027 HG22 HG13 ' A' ' 74' ' ' VAL . 1.6 pp -90.1 -11.32 10.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.562 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.7 mm-40 -104.45 -6.25 20.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -75.46 -2.09 27.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.19 38.98 0.54 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 110.965 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 1.079 HG22 ' HB1' ' A' ' 48' ' ' ALA . 7.0 m -94.91 -48.57 5.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 0.775 . . . . 0.0 110.366 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.994 HD22 ' CB ' ' A' ' 40' ' ' SER . 6.2 mt -121.2 172.92 7.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.99 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.66 151.88 51.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.577 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.9 OUTLIER -148.74 140.84 23.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.686 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.08 120.17 7.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -79.27 -1.57 37.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.883 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.8 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.883 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.96 98.39 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.601 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -72.06 124.05 24.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.97 -27.63 10.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.481 1.113 . . . . 0.0 111.043 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.528 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -88.27 127.85 35.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 0.0 110.424 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.705 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 9.1 m-85 -138.6 176.17 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.007 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.99 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 14.4 p90 -171.45 122.22 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.994 ' CB ' HD22 ' A' ' 28' ' ' LEU . 67.9 m -89.69 143.93 26.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 40' ' ' SER . 5.8 p30 -40.43 97.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.462 ' N ' ' O ' ' A' ' 40' ' ' SER . 26.9 t -70.93 136.16 48.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.031 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.3 -27.2 12.97 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.432 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 6.2 m-20 -144.57 82.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.0 mm -73.16 -37.69 53.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 7.4 p -70.51 -28.87 65.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.033 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.432 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 21.8 tt0 -58.75 -27.03 64.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 1.079 ' HB1' HG22 ' A' ' 27' ' ' THR . . . -67.15 -39.86 86.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.678 ' O ' HG12 ' A' ' 71' ' ' VAL . 2.6 pt-20 -74.08 -32.92 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.8 tm-20 -69.1 -57.0 6.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.307 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.929 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -64.69 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.866 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -70.38 -51.07 32.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.593 ' HB2' HG23 ' A' ' 67' ' ' VAL . 1.5 ptm180 -58.88 -39.5 81.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.308 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.447 ' HA ' ' HB3' ' A' ' 57' ' ' GLU . 25.8 tp10 -68.76 -56.43 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 17.8 tptm -50.12 -51.33 44.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 1.039 ' CD2' HD11 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.11 -31.19 65.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.1 OUTLIER -54.48 -30.44 53.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.335 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 23.0 tptt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.982 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.908 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.0 p . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 19.6 mm-40 -70.14 -39.81 75.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.341 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.45 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 74.2 mm-40 -74.87 -30.5 61.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 1.039 HD11 ' CD2' ' A' ' 56' ' ' PHE . 5.2 tt -72.2 -54.77 8.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.908 HG22 ' O ' ' A' ' 67' ' ' VAL . 12.0 m -55.02 -48.95 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.405 ' HG3' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -62.92 -34.86 78.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.511 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 75.6 mttt -73.27 -27.99 61.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 1.027 HG13 HG22 ' A' ' 23' ' ' ILE . 81.4 t -68.38 -52.54 36.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.467 HG13 ' O ' ' A' ' 71' ' ' VAL . 3.0 m -64.67 -35.28 74.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -58.91 -54.88 42.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.583 HG11 HG12 ' A' ' 23' ' ' ILE . 0.9 OUTLIER -64.46 -40.31 88.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 18.4 t -52.93 -50.02 64.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 108.292 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.42 -35.84 73.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -64.68 -20.71 66.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.452 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.0 mt -84.46 -18.08 37.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.452 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.64 49.57 0.39 Allowed Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.705 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -125.13 135.81 53.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.734 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.532 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 15.3 pt-20 -146.61 28.42 1.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.34 151.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -96.98 88.06 4.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 108.286 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 43.5 t80 -55.33 -28.01 50.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.037 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.528 ' H ' HG21 ' A' ' 37' ' ' THR . 23.3 t -58.28 -15.63 10.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 108.307 -179.999 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.613 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.905 ' O ' HG22 ' A' ' 23' ' ' ILE . 0.8 OUTLIER -74.88 -53.27 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.559 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 0.7 OUTLIER -48.1 -39.58 20.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.655 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 3.7 tt -74.17 -37.15 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.882 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -64.12 -34.27 77.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.914 ' CG1' HD21 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -93.14 -23.55 5.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.549 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 6.0 tm-20 -97.48 5.26 49.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.655 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -78.35 0.46 25.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 126.18 3.24 6.87 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.588 ' HA ' HD13 ' A' ' 51' ' ' LEU . 0.8 OUTLIER -58.19 -49.41 77.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.436 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.914 HD21 ' CG1' ' A' ' 23' ' ' ILE . 0.6 OUTLIER -127.16 175.46 8.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.962 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.82 154.27 45.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.608 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -150.33 135.35 17.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 110.336 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.32 138.92 54.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.29 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -103.26 19.76 19.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.658 HG13 ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -104.46 -34.11 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.443 1.09 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.658 ' CE1' HG13 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -134.51 110.3 9.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.623 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 mt-10 -64.73 136.65 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.46 -28.37 9.66 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.018 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -87.06 115.29 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 110.408 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.816 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 15.6 m-85 -134.63 175.01 9.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 111.038 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.962 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 35.5 p90 -171.11 117.99 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.988 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.471 ' O ' ' N ' ' A' ' 42' ' ' SER . 13.9 t -96.15 147.25 23.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 109.995 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.56 96.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 40' ' ' SER . 1.2 m -68.73 138.98 55.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.045 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.81 -29.21 9.59 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.483 1.114 . . . . 0.0 111.045 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.65 81.51 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 0.78 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.7 pt -73.37 -25.74 21.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.0 p -60.41 -24.59 65.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -56.69 -26.08 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.623 ' O ' HG11 ' A' ' 74' ' ' VAL . . . -72.34 -33.78 67.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.662 ' O ' HG12 ' A' ' 71' ' ' VAL . 22.5 mt-10 -73.7 -39.27 64.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 66.7 mm-40 -67.98 -49.76 59.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 110.297 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.588 HD13 ' HA ' ' A' ' 27' ' ' THR . 31.5 mt -59.22 -48.33 82.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.882 ' HB1' ' HB1' ' A' ' 22' ' ' ALA . . . -67.45 -34.82 77.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.437 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 1.8 ttp180 -55.35 -47.74 75.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -77.8 -39.84 42.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.465 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -51.17 -52.54 43.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.644 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -73.89 -41.34 62.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.536 ' N ' ' CG ' ' A' ' 56' ' ' PHE . 11.6 tp10 -62.73 -14.88 49.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 20.2 mmtm . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.924 ' O ' HG22 ' A' ' 71' ' ' VAL . 7.6 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.455 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 4.7 pm0 -64.14 -34.06 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 25.5 tp10 -74.85 -46.96 32.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.48 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.4 OUTLIER -56.73 -54.66 43.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.924 HG22 ' O ' ' A' ' 67' ' ' VAL . 8.1 m -54.55 -48.53 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.463 ' O ' ' CE ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -49.51 -42.48 43.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.3 mptm? -71.16 -28.47 64.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.699 HG21 ' CB ' ' A' ' 52' ' ' ALA . 55.9 t -70.32 -57.59 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.454 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -54.23 -40.05 45.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.433 ' HB2' ' HE2' ' A' ' 72' ' ' LYS . . . -58.25 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.878 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -61.24 -45.91 97.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.414 ' N ' ' CG1' ' A' ' 77' ' ' VAL . 3.5 t -52.56 -50.72 62.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.284 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -69.82 -28.37 65.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.279 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -68.52 -20.58 64.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.477 ' O ' ' C ' ' A' ' 82' ' ' GLY . 8.2 mt -82.66 -19.89 37.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.38 58.49 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.816 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -135.38 131.77 36.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 0.755 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.561 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.4 pp20? -141.81 20.24 2.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.561 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 3.3 mt-10 156.13 153.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 15.5 p -105.95 128.13 53.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 108.336 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 30.7 m-85 -89.05 -10.85 45.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 111.041 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.555 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.9 m -60.37 -46.91 88.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.01 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 13.4 m . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 108.315 -179.988 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.609 ' O ' HG22 ' A' ' 23' ' ' ILE . 1.5 p -53.8 -54.73 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.485 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -47.49 -41.06 19.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.452 ' O ' ' N ' ' A' ' 25' ' ' ALA . 2.1 mm -66.89 -36.95 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.35 -34.62 78.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.613 HD12 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -95.49 -11.23 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.485 ' N ' ' O ' ' A' ' 20' ' ' TYR . 37.7 mt-10 -105.49 2.78 28.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.261 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.596 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -69.71 -3.73 16.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.349 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 127.2 9.46 4.14 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.988 HG23 ' HB1' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.02 -31.47 65.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.351 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.611 ' CD2' HG22 ' A' ' 27' ' ' THR . 0.5 OUTLIER -138.93 172.7 12.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 1.049 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.43 156.22 43.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.605 ' CD ' ' CE1' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -147.39 142.91 27.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.671 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.31 125.95 25.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.278 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 mp0 -81.61 -3.35 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.863 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -108.2 -8.75 11.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.927 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.863 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.27 96.85 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 109.619 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -73.3 126.52 30.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.66 -22.13 28.88 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.611 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -94.04 118.95 32.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 110.426 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.776 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.0 m-85 -128.61 177.4 7.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 1.049 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 24.1 p90 -171.13 117.35 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.526 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 39.8 t -82.18 151.44 26.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 15.7 p30 -41.35 96.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 40' ' ' SER . 42.0 t -71.68 134.07 46.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.968 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -29.12 10.14 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.472 1.108 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.449 ' HB2' ' CB ' ' A' ' 47' ' ' GLU . 14.0 p30 -146.26 83.43 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 0.797 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.72 -31.8 42.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 8.3 p -72.7 -26.81 61.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.449 ' CB ' ' HB2' ' A' ' 44' ' ' ASP . 10.8 tp10 -58.66 -33.44 70.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.988 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -70.14 -35.94 74.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.98 ' O ' HG12 ' A' ' 71' ' ' VAL . 0.7 OUTLIER -64.18 -44.64 91.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.467 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.4 pt-20 -71.99 -44.53 63.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 1.018 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.39 -41.9 85.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.569 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.91 -42.08 73.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.591 ' CD ' ' C ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER -52.92 -38.77 62.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.558 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 45.3 mt-10 -79.2 -38.45 35.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.596 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 21.8 tptt -55.38 -52.76 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.664 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.21 -41.21 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.609 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 51.0 tt0 -62.54 -23.04 66.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 tptm . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.936 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.9 p . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.45 ' O ' ' CB ' ' A' ' 72' ' ' LYS . 6.0 tm-20 -68.5 -33.67 74.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 110.342 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 12.3 tp10 -76.69 -31.03 56.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.929 ' O ' HG23 ' A' ' 74' ' ' VAL . 1.4 mm? -74.56 -53.12 10.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.98 HG12 ' O ' ' A' ' 49' ' ' GLU . 17.2 m -62.36 -38.84 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.45 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 25.6 ttmt -69.02 -48.75 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 1.011 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -60.41 -31.66 70.59 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.929 HG23 ' O ' ' A' ' 70' ' ' LEU . 72.8 t -72.66 -57.59 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.33 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -54.25 -35.62 30.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.88 -52.06 58.6 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 0.0 109.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 1.011 HG23 ' O ' ' A' ' 73' ' ' LYS . 60.9 t -56.6 -48.68 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.457 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -54.34 -40.84 68.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 108.292 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.457 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 22.8 mt-10 -74.37 -28.46 61.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 69.0 tt0 -76.06 -20.78 57.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 110.236 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.428 ' HA ' HD23 ' A' ' 81' ' ' LEU . 13.9 mt -84.52 -17.41 39.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 34.24 41.14 0.2 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.49 1.118 . . . . 0.0 110.999 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.776 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -116.32 130.47 56.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 0.791 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.548 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.0 OUTLIER -139.41 28.23 2.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.548 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.5 OUTLIER 157.28 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.611 ' HA ' HG22 ' A' ' 37' ' ' THR . 3.5 t -101.01 85.84 2.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 108.322 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 51.9 m-85 -55.62 -27.51 50.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.423 ' H ' HG21 ' A' ' 37' ' ' THR . 69.0 m -58.96 -15.7 14.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 109.955 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 108.314 179.975 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.414 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.565 ' HB ' HG21 ' A' ' 77' ' ' VAL . 1.0 OUTLIER -75.1 -50.06 26.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.512 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 1.8 m-30 -62.65 -31.71 72.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.477 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -76.71 -38.54 30.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.528 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -66.87 -44.15 81.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.54 HD13 HD11 ' A' ' 28' ' ' LEU . 2.7 pp -68.82 -35.16 68.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 3.9 pt-20 -88.93 -4.46 58.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.912 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -63.7 -11.33 25.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.4 -6.06 3.28 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.692 HG23 ' HA ' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.31 -48.7 78.26 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 0.778 . . . . 0.0 110.403 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.54 HD11 HD13 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -128.92 174.89 9.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.3 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.888 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -136.86 138.28 40.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.639 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.0 pp20? -137.86 135.38 36.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.523 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.45 124.17 17.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.288 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -72.63 -6.33 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.438 HG22 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.27 -15.53 8.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.523 ' CE1' ' SG ' ' A' ' 31' ' ' CYS . 0.5 OUTLIER -102.31 96.94 7.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.611 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -71.47 118.94 14.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.55 -18.16 55.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.403 ' CB ' ' HB3' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -89.75 115.28 26.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.408 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.644 ' CD2' HD12 ' A' ' 81' ' ' LEU . 12.6 m-85 -132.81 173.35 11.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 111.014 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.888 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 0.1 OUTLIER -162.93 122.45 2.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 111.007 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.668 ' N ' ' HB1' ' A' ' 83' ' ' ALA . 92.6 p -102.49 148.57 25.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -43.51 97.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 40' ' ' SER . 6.7 m -70.48 139.17 51.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.98 -26.36 14.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 47' ' ' GLU . 3.0 t0 -143.94 84.39 1.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -71.85 -24.39 22.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 109.338 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.8 p -71.92 -26.26 62.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.416 ' HB2' ' O ' ' A' ' 44' ' ' ASP . 8.2 mm-40 -58.55 -26.43 63.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.692 ' HA ' HG23 ' A' ' 27' ' ' THR . . . -62.27 -47.18 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.743 ' HB3' HG23 ' A' ' 75' ' ' VAL . 0.9 OUTLIER -70.84 -34.56 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.325 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -63.67 -58.72 6.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.451 HD12 ' HA ' ' A' ' 27' ' ' THR . 25.0 mt -55.49 -42.6 74.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.857 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -67.83 -33.79 75.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.571 ' HB2' HG11 ' A' ' 71' ' ' VAL . 26.3 ttm180 -60.16 -45.83 91.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 58' ' ' LYS . 53.0 tt0 -77.21 -54.57 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.912 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 10.8 tptp -48.89 -54.36 15.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.914 ' CD2' HD11 ' A' ' 70' ' ' LEU . 1.6 t80 -64.65 -42.86 95.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.519 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.0 tp10 -68.39 -13.09 62.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 54' ' ' GLU . 25.3 tptt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.969 ' O ' HG22 ' A' ' 71' ' ' VAL . 3.9 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 12.8 mp0 -64.36 -34.21 77.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -73.53 -43.26 60.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.914 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.7 OUTLIER -62.69 -54.49 38.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.969 HG22 ' O ' ' A' ' 67' ' ' VAL . 13.2 m -56.95 -38.67 60.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -59.26 -46.96 87.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 1.014 ' O ' HG23 ' A' ' 77' ' ' VAL . 17.1 mtpp -60.86 -32.72 72.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.857 HG11 ' CB ' ' A' ' 52' ' ' ALA . 59.4 t -65.05 -51.64 63.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.743 HG23 ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -55.21 -43.57 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.26 -51.23 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 1.014 HG23 ' O ' ' A' ' 73' ' ' LYS . 28.9 t -56.72 -38.76 59.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 41.6 t -57.8 -50.01 74.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -67.7 -30.99 70.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -77.42 -20.06 55.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.644 HD12 ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -84.17 3.77 33.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.69 38.9 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.702 ' HB1' ' C ' ' A' ' 39' ' ' PHE . . . -70.21 104.01 2.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.749 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.526 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 16.3 pt-20 -118.51 -51.8 2.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.526 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.8 OUTLIER 158.83 148.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.464 ' O ' ' SG ' ' A' ' 86' ' ' CYS . 18.8 p -102.87 115.59 30.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 108.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -88.96 -18.19 27.95 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.55 -16.98 6.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.985 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 108.294 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.69 ' O ' HG23 ' A' ' 23' ' ' ILE . 15.0 m -60.36 -53.4 49.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.545 ' N ' HG23 ' A' ' 19' ' ' VAL . 2.1 m-30 -53.84 -26.09 22.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.427 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -75.31 -52.62 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.427 ' N ' HG22 ' A' ' 21' ' ' ILE . . . -50.6 -40.67 53.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.69 HG23 ' O ' ' A' ' 19' ' ' VAL . 1.3 pt -77.16 -33.62 20.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -71.31 -14.06 62.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.493 ' O ' ' CE ' ' A' ' 55' ' ' LYS . . . -65.0 -26.71 68.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.549 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 140.98 44.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 1.044 HG23 ' HB1' ' A' ' 48' ' ' ALA . 7.4 m -87.35 -46.02 10.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 110.426 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.901 HD23 HG22 ' A' ' 27' ' ' THR . 0.2 OUTLIER -140.83 175.28 9.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.98 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.34 143.49 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.628 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 12.0 pm0 -143.43 147.17 34.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.322 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.479 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.6 OUTLIER -66.8 117.2 8.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 108.317 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 pm0 -72.04 -2.99 20.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.27 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -27.39 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.508 ' N ' ' CD2' ' A' ' 34' ' ' HIS . 1.1 m170 -103.64 92.34 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.611 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -63.87 121.28 13.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 102.42 -22.66 36.81 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.553 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.48 119.52 27.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 0.782 . . . . 0.0 110.369 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.628 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 22.4 m-85 -136.76 174.83 10.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.98 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 0.2 OUTLIER -167.35 124.96 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 111.011 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.696 ' N ' ' HB1' ' A' ' 83' ' ' ALA . 81.2 p -99.62 147.84 24.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.025 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 40' ' ' SER . 2.1 t0 -39.36 96.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.493 ' N ' ' O ' ' A' ' 40' ' ' SER . 30.1 t -72.01 138.02 47.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 107.09 -29.4 10.74 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -146.5 82.74 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.306 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.408 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -72.16 -23.84 21.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.955 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 58.0 m -72.64 -26.98 61.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.402 ' O ' ' HB2' ' A' ' 51' ' ' LEU . 7.1 mt-10 -58.15 -35.07 71.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 1.044 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -68.95 -33.3 73.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.98 ' OE1' HG23 ' A' ' 75' ' ' VAL . 0.0 OUTLIER -64.48 -54.58 30.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 90.6 mt-10 -69.02 -36.19 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.748 ' O ' HD23 ' A' ' 51' ' ' LEU . 2.7 tt -61.87 -48.07 82.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.295 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.633 ' HB2' ' OG1' ' A' ' 27' ' ' THR . . . -70.55 -32.24 69.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.466 ' HG2' ' CG2' ' A' ' 67' ' ' VAL . 8.1 tmm_? -63.41 -42.35 98.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 55' ' ' LYS . 3.3 pt-20 -77.07 -46.53 23.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.502 ' N ' ' CG ' ' A' ' 54' ' ' GLU . 10.6 tttp -60.36 -37.54 81.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.697 ' CD2' ' CD1' ' A' ' 70' ' ' LEU . 5.5 t80 -76.95 -35.73 57.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 5.7 tm-20 -61.11 -36.59 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 71.1 mmtt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.498 HG13 ' N ' ' A' ' 68' ' ' GLU . 14.5 p . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.524 ' O ' HG22 ' A' ' 71' ' ' VAL . 85.1 tt0 -49.74 -52.34 32.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' NZ ' ' A' ' 73' ' ' LYS . 3.5 tp10 -66.69 -29.53 69.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.844 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.2 OUTLIER -64.21 -53.76 44.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.524 HG22 ' O ' ' A' ' 68' ' ' GLU . 29.5 m -60.43 -40.55 84.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.82 -36.53 79.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.786 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -75.18 -26.5 59.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.844 HG23 ' O ' ' A' ' 70' ' ' LEU . 86.9 t -72.47 -42.59 64.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.98 HG23 ' OE1' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -71.18 -37.79 67.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.8 -49.88 64.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.786 HG23 ' O ' ' A' ' 73' ' ' LYS . 85.2 t -65.32 -40.72 89.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.524 ' SG ' HD22 ' A' ' 28' ' ' LEU . 2.7 t -59.88 -50.49 73.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -67.47 -29.96 69.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.18 -19.33 56.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.127 . . . . 0.0 110.312 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.5 HD22 ' CG ' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -83.91 9.12 12.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.33 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.414 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 36.63 45.26 0.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.723 ' HB1' ' C ' ' A' ' 39' ' ' PHE . . . -78.42 102.69 7.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.524 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.3 pp20? -124.4 -36.63 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.316 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.524 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.78 159.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.553 ' HA ' HG22 ' A' ' 37' ' ' THR . 46.0 t -84.09 80.91 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 108.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . 0.599 ' CD1' ' N ' ' A' ' 88' ' ' SER . 34.7 p90 -44.58 -46.15 9.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.599 ' N ' ' CD1' ' A' ' 87' ' ' PHE . 0.4 OUTLIER -50.79 -43.77 58.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.709 ' O ' HG23 ' A' ' 23' ' ' ILE . 11.4 p -55.97 -55.33 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.557 ' N ' HG13 ' A' ' 19' ' ' VAL . 3.4 m-30 -53.82 -25.89 21.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.46 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -72.11 -53.64 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.707 ' HB1' ' CB ' ' A' ' 52' ' ' ALA . . . -51.08 -40.65 58.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.924 HG22 HG13 ' A' ' 74' ' ' VAL . 0.7 OUTLIER -77.25 -34.07 20.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -71.27 -16.23 62.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.637 ' HB2' ' HD2' ' A' ' 55' ' ' LYS . . . -60.09 -15.74 25.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.13 42.95 0.38 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.48 ' CG2' ' HA ' ' A' ' 23' ' ' ILE . 1.1 t -94.68 -48.61 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.866 HD21 HD12 ' A' ' 23' ' ' ILE . 1.2 pp -127.46 160.66 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.946 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -130.25 162.8 28.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.589 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.5 pp20? -149.56 138.92 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.323 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.692 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.04 120.57 8.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.424 1.077 . . . . 0.0 108.302 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -80.29 -0.63 37.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.895 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.58 -8.47 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.895 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.65 99.38 4.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.596 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -71.68 122.72 21.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.67 -24.24 17.79 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.475 1.11 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.639 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -89.36 128.87 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 0.782 . . . . 0.0 110.439 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.589 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 8.2 m-85 -138.83 175.77 9.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 111.01 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.946 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 42.3 p90 -172.72 115.32 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.499 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 14.6 m -92.24 147.95 22.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.0 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.01 95.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.497 ' N ' ' O ' ' A' ' 40' ' ' SER . 8.5 p -72.35 140.47 48.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.976 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.78 -28.37 10.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.416 ' OD2' ' N ' ' A' ' 47' ' ' GLU . 6.1 t0 -145.83 81.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 0.747 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.452 HG13 ' N ' ' A' ' 46' ' ' SER . 0.9 OUTLIER -73.64 -31.57 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.452 ' N ' HG13 ' A' ' 45' ' ' ILE . 3.6 p -68.73 -24.21 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.416 ' N ' ' OD2' ' A' ' 44' ' ' ASP . 1.2 mt-10 -56.44 -27.87 57.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.435 ' HA ' ' OG1' ' A' ' 27' ' ' THR . . . -69.64 -44.38 70.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.462 ' CG ' ' N ' ' A' ' 50' ' ' GLU . 1.2 pt-20 -60.82 -44.85 96.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.462 ' N ' ' CG ' ' A' ' 49' ' ' GLU . 4.1 tm-20 -65.29 -51.88 57.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.289 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 1.028 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -57.39 -37.66 73.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.936 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -64.34 -40.35 95.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.424 ' HG2' ' N ' ' A' ' 54' ' ' GLU . 4.5 ptt180 -64.75 -34.19 77.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.35 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.424 ' N ' ' HG2' ' A' ' 53' ' ' ARG . 24.5 tt0 -66.73 -56.21 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.637 ' HD2' ' HB2' ' A' ' 25' ' ' ALA . 1.1 tttm -66.79 -31.08 71.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.969 ' CZ ' HG13 ' A' ' 67' ' ' VAL . 1.2 t80 -69.16 -41.72 76.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.593 1.183 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -70.2 -32.3 70.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.494 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.969 HG13 ' CZ ' ' A' ' 56' ' ' PHE . 8.3 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.589 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.1 tp10 -48.83 -26.58 2.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 31.1 tp10 -75.09 -50.77 15.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.541 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.0 OUTLIER -60.72 -56.22 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.88 HG22 ' O ' ' A' ' 67' ' ' VAL . 6.2 m -53.56 -42.98 52.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 1.5 tmtp? -60.2 -35.0 74.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 2.9 ttpp -74.59 -28.53 60.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.936 HG11 ' HB2' ' A' ' 52' ' ' ALA . 78.6 t -63.54 -56.99 13.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.59 -34.15 68.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.502 ' O ' ' CB ' ' A' ' 80' ' ' GLU . . . -63.34 -32.29 73.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.661 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -75.06 -40.19 44.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 35.3 m -56.97 -52.43 65.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.405 ' HG3' ' O ' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -71.01 -41.52 70.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 76' ' ' ALA . 32.8 tt0 -61.18 -19.03 61.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.456 ' O ' ' C ' ' A' ' 82' ' ' GLY . 11.1 mt -82.28 -17.77 44.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.71 47.56 0.31 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.459 1.1 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.588 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -132.2 129.86 40.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.489 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 7.0 mp0 -140.81 17.44 2.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.489 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 176.25 158.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.639 ' HA ' HG22 ' A' ' 37' ' ' THR . 5.0 t -105.97 84.93 2.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 108.317 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 17.8 t80 -54.9 -26.74 37.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.445 ' H ' HG21 ' A' ' 37' ' ' THR . 20.9 t -60.05 -15.47 23.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.037 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 -179.986 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.738 HG21 ' HG2' ' A' ' 73' ' ' LYS . 4.0 p -54.55 -56.49 10.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.513 ' H ' HG13 ' A' ' 19' ' ' VAL . 0.0 OUTLIER -48.96 -34.64 13.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.759 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -73.09 -34.01 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.562 ' HB2' ' HD2' ' A' ' 56' ' ' PHE . . . -67.01 -33.3 75.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.247 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.615 HG21 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -94.19 -21.94 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.6 tt0 -100.23 4.8 44.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.759 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -79.35 2.05 22.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 122.72 4.73 8.66 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.893 ' CG2' ' HB1' ' A' ' 48' ' ' ALA . 55.5 m -61.7 -44.3 97.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 0.79 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.863 HD22 ' HB3' ' A' ' 40' ' ' SER . 0.4 OUTLIER -121.8 173.9 7.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.708 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -134.31 144.72 48.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.5 OUTLIER -143.86 137.12 27.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.282 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.668 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.11 115.39 2.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 108.314 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.3 pm0 -79.88 5.28 14.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.951 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.81 -8.91 10.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.951 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -131.88 106.52 8.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.596 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -71.79 120.47 17.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.87 -9.79 37.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.712 HG21 ' SG ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER -95.46 131.67 41.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.535 0.785 . . . . 0.0 110.39 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.807 ' CD2' HD12 ' A' ' 81' ' ' LEU . 26.2 m-85 -144.41 169.0 18.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.708 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 32.2 p90 -174.29 114.38 0.19 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 111.028 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.863 ' HB3' HD22 ' A' ' 28' ' ' LEU . 24.9 m -92.87 149.14 21.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 110.011 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -39.66 97.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.472 ' N ' ' O ' ' A' ' 40' ' ' SER . 40.3 t -71.6 140.06 49.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.27 -28.77 9.87 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -146.25 82.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 0.738 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -73.52 -32.22 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 61.4 m -69.07 -28.63 66.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.563 ' O ' HD23 ' A' ' 51' ' ' LEU . 16.6 tt0 -58.76 -33.04 69.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.3 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.893 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -61.55 -45.96 91.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.429 ' HG2' ' N ' ' A' ' 50' ' ' GLU . 0.5 OUTLIER -63.67 -41.5 98.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -59.04 -59.6 5.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.63 HD11 HG23 ' A' ' 27' ' ' THR . 1.2 pp -61.84 -26.46 68.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.703 ' HB1' HG21 ' A' ' 74' ' ' VAL . . . -67.75 -48.0 67.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.518 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 0.0 OUTLIER -63.7 -34.65 78.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.436 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 6.5 tt0 -69.26 -54.05 16.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.256 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 42.2 mmtt -55.45 -52.35 63.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 1.042 ' CD2' HD11 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -65.17 -37.1 86.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 9.0 tp10 -56.34 -40.42 74.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.8 tptm . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.523 HG13 ' N ' ' A' ' 68' ' ' GLU . 7.3 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.523 ' N ' HG13 ' A' ' 67' ' ' VAL . 35.7 mp0 -49.41 -42.92 43.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -69.39 -34.29 74.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 1.042 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -65.99 -53.86 33.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.463 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 19.2 m -54.48 -45.54 70.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.118 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.9 tttm -60.18 -37.54 80.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 1.005 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -65.04 -33.93 77.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.703 HG21 ' HB1' ' A' ' 52' ' ' ALA . 55.9 t -72.59 -42.36 63.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.413 HG23 ' HB3' ' A' ' 49' ' ' GLU . 0.9 OUTLIER -66.9 -34.25 68.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.09 -41.92 81.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 1.005 HG23 ' O ' ' A' ' 73' ' ' LYS . 46.4 t -67.76 -48.73 74.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.498 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.9 OUTLIER -53.46 -41.39 66.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.498 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.87 -35.64 62.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 23.1 tt0 -64.76 -21.18 66.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.807 HD12 ' CD2' ' A' ' 38' ' ' TYR . 0.1 OUTLIER -84.4 -19.16 33.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.74 56.46 0.36 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.488 1.118 . . . . 0.0 111.029 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.801 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -141.63 129.56 21.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.429 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 10.4 pt-20 -135.27 21.82 3.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.413 1.07 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.554 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.5 OUTLIER 169.45 162.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.291 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.712 ' SG ' HG21 ' A' ' 37' ' ' THR . 28.8 t -102.86 107.21 17.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 108.301 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.4 m-30 -78.2 -28.82 48.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.555 ' OG ' ' CD2' ' A' ' 34' ' ' HIS . 42.7 p -65.22 -15.65 62.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 108.283 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.421 ' O ' HG22 ' A' ' 21' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.513 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -76.44 -50.46 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.525 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 1.7 m-30 -61.11 -33.82 73.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.538 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -76.0 -41.09 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.552 ' CB ' HD21 ' A' ' 70' ' ' LEU . . . -64.93 -34.49 78.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.864 HG21 ' HB ' ' A' ' 77' ' ' VAL . 2.3 pp -87.3 -23.81 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.525 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 43.7 tt0 -96.83 0.69 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.538 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -80.32 4.14 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.244 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 118.2 32.56 1.36 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 1.088 HG22 ' HB1' ' A' ' 48' ' ' ALA . 5.2 m -93.14 -48.97 6.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 0.785 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.695 HD23 ' C ' ' A' ' 27' ' ' THR . 0.3 OUTLIER -122.12 174.99 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.248 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.703 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.36 139.96 52.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.594 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.5 pp20? -139.89 131.83 27.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.32 139.07 57.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.1 mm-40 -102.83 20.04 18.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.677 ' CG2' ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -105.63 -35.59 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.677 ' CE1' ' CG2' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -136.71 116.63 13.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 0.0 109.58 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -70.31 145.0 51.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.327 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.27 -32.25 7.36 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.465 ' HB ' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -85.13 124.47 31.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 0.793 . . . . 0.0 110.417 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.788 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 10.9 m-85 -138.67 170.75 15.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 111.053 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.703 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 33.6 p90 -173.83 116.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.492 ' O ' ' N ' ' A' ' 42' ' ' SER . 21.2 p -90.37 149.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.027 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.413 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.68 96.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.492 ' N ' ' O ' ' A' ' 40' ' ' SER . 48.1 t -71.56 139.09 49.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.979 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -27.98 12.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.446 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 10.4 m-20 -145.18 83.01 1.67 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 0.766 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -72.05 -39.0 65.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.3 p -69.02 -28.54 66.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.042 179.935 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.446 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 4.9 tt0 -58.83 -32.66 69.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.292 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 1.088 ' HB1' HG22 ' A' ' 27' ' ' THR . . . -67.25 -30.68 70.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.82 ' OE1' HG23 ' A' ' 75' ' ' VAL . 3.1 mp0 -74.54 -43.16 57.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.516 ' HG3' ' N ' ' A' ' 51' ' ' LEU . 0.1 OUTLIER -62.68 -42.76 99.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.771 HD11 ' HA ' ' A' ' 27' ' ' THR . 4.6 pp -71.75 -33.31 68.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.552 ' N ' HD12 ' A' ' 51' ' ' LEU . . . -71.55 -34.65 70.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.346 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.533 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 0.0 OUTLIER -66.51 -44.75 81.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.422 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 0.3 OUTLIER -76.99 -32.95 57.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.467 ' HE2' ' CA ' ' A' ' 55' ' ' LYS . 1.2 mmmm -61.46 -54.42 43.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.886 ' CD2' HD13 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -71.58 -38.05 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.981 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.591 ' HG2' ' CZ ' ' A' ' 56' ' ' PHE . 19.9 mm-40 -54.91 -38.28 67.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.9 tptt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.29 -179.969 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.717 ' O ' HG13 ' A' ' 71' ' ' VAL . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.492 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 0.7 OUTLIER -70.76 -29.17 65.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.34 179.941 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 33.7 tt0 -73.43 -49.04 29.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.886 HD13 ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -60.96 -55.0 38.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.717 HG13 ' O ' ' A' ' 67' ' ' VAL . 33.2 m -49.97 -50.24 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.462 ' N ' HG23 ' A' ' 71' ' ' VAL . 27.6 tptt -57.75 -33.82 68.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.997 ' O ' HG23 ' A' ' 77' ' ' VAL . 33.8 mttp -75.88 -29.02 58.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.852 ' CG1' HG21 ' A' ' 27' ' ' THR . 82.5 t -72.72 -46.12 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.82 HG23 ' OE1' ' A' ' 49' ' ' GLU . 0.5 OUTLIER -66.91 -35.5 74.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -65.77 -44.04 87.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.997 HG23 ' O ' ' A' ' 73' ' ' LYS . 79.7 t -65.85 -48.73 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.469 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 1.6 p -58.91 -40.54 84.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.323 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.469 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.8 tp10 -74.56 -28.78 61.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.277 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 23.0 tt0 -76.28 -20.64 57.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 110.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.494 HD13 ' CD2' ' A' ' 38' ' ' TYR . 12.6 mt -84.21 -18.08 37.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.441 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.11 47.11 0.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 111.009 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.788 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -124.14 134.09 53.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 0.778 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.491 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 4.0 mp0 -143.55 17.23 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.491 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 2.4 pp20? 162.75 150.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.465 ' CB ' ' HB ' ' A' ' 37' ' ' THR . 24.4 p -107.35 127.92 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 11.5 t80 -88.36 -9.82 51.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.4 t -63.79 -41.13 97.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.022 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.6 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.343 179.982 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.575 ' O ' HG23 ' A' ' 23' ' ' ILE . 7.9 p -55.41 -54.71 22.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.533 ' N ' HG13 ' A' ' 19' ' ' VAL . 2.6 m-30 -52.1 -28.43 17.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.464 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -71.23 -53.69 20.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.881 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -49.37 -47.92 47.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.768 HG21 HG11 ' A' ' 77' ' ' VAL . 1.2 pt -67.17 -34.92 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 109.313 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 27.3 mt-10 -70.93 -17.47 62.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.776 ' HB1' ' HG3' ' A' ' 55' ' ' LYS . . . -65.17 -27.14 68.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 132.26 34.25 0.37 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 110.967 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.732 HG23 ' CB ' ' A' ' 48' ' ' ALA . 0.4 OUTLIER -97.32 -28.62 13.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 110.401 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.814 HD22 ' CB ' ' A' ' 40' ' ' SER . 14.2 mt -121.34 169.47 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.618 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -147.67 137.35 22.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.63 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -149.57 143.69 25.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.69 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.33 134.37 55.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 108.276 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -91.95 -1.76 57.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.725 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.9 -8.69 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.725 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -125.05 98.93 5.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.602 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.86 120.71 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.04 -26.58 13.52 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.488 1.118 . . . . 0.0 110.983 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.651 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.58 126.54 34.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 0.752 . . . . 0.0 110.43 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.906 ' HB3' HD21 ' A' ' 81' ' ' LEU . 33.5 m-85 -141.16 177.48 8.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.988 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 33.8 p90 -172.43 120.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.814 ' CB ' HD22 ' A' ' 28' ' ' LEU . 50.8 m -90.04 145.27 25.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.66 98.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.278 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' SER . 0.8 OUTLIER -70.59 138.28 50.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.993 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.89 -28.37 11.39 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.549 1.156 . . . . 0.0 110.98 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -145.69 83.83 1.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.789 HD12 ' SG ' ' A' ' 78' ' ' CYS . 1.7 mm -71.09 -29.82 38.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.342 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.453 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.3 m -72.16 -25.77 61.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.407 ' HG2' HD11 ' A' ' 51' ' ' LEU . 45.9 tt0 -58.79 -27.59 65.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.732 ' CB ' HG23 ' A' ' 27' ' ' THR . . . -62.79 -49.98 72.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.469 ' HA ' HG11 ' A' ' 74' ' ' VAL . 4.5 pt-20 -69.27 -29.97 67.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 34.0 tt0 -61.96 -52.57 63.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.407 HD11 ' HG2' ' A' ' 47' ' ' GLU . 1.9 mt -70.69 -26.77 63.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.989 ' CB ' HG21 ' A' ' 74' ' ' VAL . . . -66.08 -56.62 10.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.478 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 18.2 ptt180 -60.7 -40.32 91.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.478 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 8.4 tt0 -62.21 -55.08 32.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.341 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.776 ' HG3' ' HB1' ' A' ' 25' ' ' ALA . 9.6 mmmm -55.65 -53.14 60.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.796 ' CD2' HD12 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -63.86 -29.76 70.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 41.2 mt-10 -69.12 -29.11 67.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.5 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.975 ' O ' HG22 ' A' ' 71' ' ' VAL . 20.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.486 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.2 tt0 -48.7 -31.78 7.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.29 -50.21 19.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.266 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.796 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -57.95 -54.49 46.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.975 HG22 ' O ' ' A' ' 67' ' ' VAL . 3.4 m -58.44 -39.98 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.423 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 19.9 tptp -67.09 -31.7 72.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.526 ' O ' HG21 ' A' ' 19' ' ' VAL . 7.6 mmmm -73.61 -29.59 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.989 HG21 ' CB ' ' A' ' 52' ' ' ALA . 87.6 t -70.83 -56.75 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.547 HG13 ' O ' ' A' ' 71' ' ' VAL . 3.3 m -59.29 -34.98 55.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -61.53 -49.52 76.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.768 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -68.15 -34.3 65.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.789 ' SG ' HD12 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -57.1 -47.92 79.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 108.268 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.482 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.18 -35.23 63.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -66.98 -18.98 65.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.162 . . . . 0.0 110.285 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.906 HD21 ' HB3' ' A' ' 38' ' ' TYR . 10.5 tp -82.69 -19.86 37.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.96 39.67 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.819 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -127.52 135.23 50.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.8 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.427 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.5 OUTLIER -147.28 21.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.471 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.7 tt0 172.92 151.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.651 ' HA ' HG22 ' A' ' 37' ' ' THR . 43.8 t -105.93 80.4 1.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 108.318 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 24.2 t80 -57.95 -29.48 65.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.513 ' OG ' ' SG ' ' A' ' 86' ' ' CYS . 24.7 p -59.67 -13.22 8.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.044 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.469 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.2 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.707 ' O ' HG22 ' A' ' 23' ' ' ILE . 4.5 p -54.62 -56.62 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.53 ' H ' HG13 ' A' ' 19' ' ' VAL . 0.8 OUTLIER -49.33 -31.41 9.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.427 ' HA ' ' CG ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -75.74 -32.8 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 19' ' ' VAL . . . -70.78 -45.94 63.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.761 ' CG1' HD21 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -68.67 -32.97 57.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.454 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 0.7 OUTLIER -86.13 -14.51 43.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.279 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -55.11 -27.28 44.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 143.1 39.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.56 1.162 . . . . 0.0 110.971 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.989 HG22 HD23 ' A' ' 28' ' ' LEU . 2.2 m -95.31 -48.23 5.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 0.78 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.989 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.89 175.56 6.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.84 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.32 151.8 51.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.631 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.3 OUTLIER -150.92 142.93 23.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.697 ' SG ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.19 125.18 21.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 108.272 -179.952 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -85.02 -1.09 56.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.827 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.5 -8.88 10.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.827 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -127.71 98.29 5.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 109.631 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -71.85 123.48 22.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.27 -22.69 22.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.533 1.145 . . . . 0.0 111.046 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.428 ' O ' ' HB2' ' A' ' 30' ' ' GLU . 0.0 OUTLIER -92.29 129.62 38.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 110.378 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.799 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 46.2 m-85 -139.54 175.12 9.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 111.038 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.84 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 27.5 p90 -173.13 113.68 0.24 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.522 ' O ' ' N ' ' A' ' 42' ' ' SER . 78.4 p -93.14 152.82 19.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.41 93.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.522 ' N ' ' O ' ' A' ' 40' ' ' SER . 98.3 p -72.22 138.47 47.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.036 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.82 -30.56 8.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.543 1.152 . . . . 0.0 111.039 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -147.65 81.75 1.51 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.1 pt -73.58 -30.46 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 24.4 p -60.11 -35.36 75.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 110.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 25.9 tt0 -59.23 -32.22 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.985 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -68.38 -46.54 69.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.487 ' OE1' ' N ' ' A' ' 75' ' ' VAL . 4.5 mm-40 -57.74 -55.18 38.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.338 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 86.5 mt-10 -64.75 -36.85 85.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.285 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.877 HD23 ' C ' ' A' ' 51' ' ' LEU . 0.7 OUTLIER -60.68 -43.28 97.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.27 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.546 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -69.81 -41.6 74.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.534 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -51.45 -47.96 62.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.534 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 10.7 pt-20 -77.71 -33.38 53.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.245 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -55.98 -51.97 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 0.682 ' CD1' ' N ' ' A' ' 57' ' ' GLU . 0.2 OUTLIER -70.95 -43.1 68.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.682 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -69.79 -13.01 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.475 ' CG ' ' O ' ' A' ' 54' ' ' GLU . 36.5 mtpt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.525 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.6 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.494 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -66.18 -31.28 72.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.476 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 10.2 tp10 -73.21 -38.21 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.886 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.1 OUTLIER -68.34 -53.68 22.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.525 HG22 ' O ' ' A' ' 67' ' ' VAL . 27.1 m -53.29 -53.78 21.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.495 ' O ' HG12 ' A' ' 75' ' ' VAL . 9.9 ptpt -57.84 -31.54 66.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.476 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 22.1 mmtp -75.24 -31.03 60.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.886 HG23 ' O ' ' A' ' 70' ' ' LEU . 47.7 t -74.19 -40.0 50.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 72' ' ' LYS . 0.7 OUTLIER -71.72 -33.65 49.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.21 -49.73 68.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.626 HG11 HG21 ' A' ' 23' ' ' ILE . 12.9 p -66.98 -48.46 79.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.547 ' SG ' HD22 ' A' ' 28' ' ' LEU . 8.2 t -52.67 -50.28 63.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -69.79 -30.51 68.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 56.5 tt0 -69.67 -21.02 63.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.512 HD22 ' HA ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER -84.2 -19.76 33.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.62 39.59 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.799 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -111.93 136.65 50.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.771 . . . . 0.0 109.248 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.422 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 48.8 mt-10 -140.79 19.31 2.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.59 ' OE1' ' CE1' ' A' ' 87' ' ' PHE . 7.0 pt-20 167.94 158.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.439 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 4.6 t -103.54 85.7 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 108.291 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . 0.59 ' CE1' ' OE1' ' A' ' 85' ' ' GLU . 70.4 m-85 -55.63 -27.26 48.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 49.6 m -59.21 -15.46 15.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 108.319 179.969 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.529 HG13 ' N ' ' A' ' 20' ' ' TYR . 7.1 p -57.37 -55.67 19.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . 0.529 ' N ' HG13 ' A' ' 19' ' ' VAL . 1.8 m-30 -51.34 -26.56 7.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.493 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.8 OUTLIER -75.91 -49.82 24.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.87 -44.93 86.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 1.025 HG22 HG13 ' A' ' 74' ' ' VAL . 2.2 pp -72.13 -29.64 33.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 41.0 tt0 -89.1 -1.73 58.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -67.95 -8.3 35.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.22 -1.21 5.34 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 1.02 HG23 ' HB1' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -56.51 -43.04 79.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.371 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.458 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -130.66 174.79 9.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.849 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.76 142.95 51.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.616 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -145.45 147.99 32.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 75.2 m -80.28 138.63 36.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 108.337 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -106.32 18.68 21.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.691 HG23 ' CD2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -107.39 -34.49 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.691 ' CD2' HG23 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -137.99 97.29 3.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.637 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -55.09 143.09 28.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.256 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 112.37 -32.87 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.596 HG21 ' SG ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -87.35 115.98 25.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 0.748 . . . . 0.0 110.411 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.736 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 14.5 m-85 -139.01 172.98 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' PHE . . . . . 0.849 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 28.5 p90 -177.01 112.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.52 ' O ' ' N ' ' A' ' 42' ' ' SER . 60.7 p -83.56 153.5 24.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 40' ' ' SER . 6.6 p30 -39.85 94.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.52 ' N ' ' O ' ' A' ' 40' ' ' SER . 79.2 p -72.1 137.05 46.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.046 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.9 -27.92 11.3 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 110.971 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -145.33 83.9 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.67 -29.98 36.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.486 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 18.5 m -70.2 -25.17 63.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 17.7 tt0 -67.15 -26.35 66.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.271 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 1.02 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -68.22 -50.54 53.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 46' ' ' SER . 17.9 pt-20 -62.05 -43.01 99.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.336 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 31.5 tt0 -72.33 -34.68 68.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.804 HD23 ' C ' ' A' ' 51' ' ' LEU . 1.6 tt -66.61 -45.1 80.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.597 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -64.49 -41.16 96.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.453 ' HG3' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -68.05 -27.03 66.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 110.269 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' GLU . . . . . 0.453 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 12.3 tt0 -70.33 -54.71 11.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.438 ' HD2' ' CE ' ' A' ' 58' ' ' LYS . 4.5 tptm -70.1 -34.68 73.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' PHE . . . . . 1.028 ' CE2' HD12 ' A' ' 70' ' ' LEU . 1.8 t80 -69.14 -34.37 74.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.971 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -73.71 -39.54 64.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.438 ' CE ' ' HD2' ' A' ' 55' ' ' LYS . 1.6 pttp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 1.044 ' O ' HG22 ' A' ' 71' ' ' VAL . 14.6 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.509 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 61.8 mt-10 -60.23 -32.38 71.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -74.2 -45.11 50.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 1.028 HD12 ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -61.31 -55.9 26.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 1.044 HG22 ' O ' ' A' ' 67' ' ' VAL . 3.6 m -52.17 -46.06 43.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -58.98 -35.91 73.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 1.006 ' O ' HG23 ' A' ' 77' ' ' VAL . 29.5 mmtt -73.28 -29.03 62.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 1.025 HG13 HG22 ' A' ' 23' ' ' ILE . 92.1 t -64.91 -51.37 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 6.2 p -63.67 -39.06 83.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -60.87 -40.24 92.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 1.006 HG23 ' O ' ' A' ' 73' ' ' LYS . 90.5 t -67.34 -49.27 73.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.5 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -55.3 -42.64 73.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 108.311 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.5 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 26.4 tt0 -75.74 -29.17 58.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.422 ' N ' ' O ' ' A' ' 76' ' ' ALA . 43.4 tt0 -75.63 -19.98 58.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 83' ' ' ALA . 12.4 mt -83.39 -15.85 48.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 35.56 34.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.521 1.138 . . . . 0.0 110.979 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.736 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -115.95 130.94 57.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 0.787 . . . . 0.0 109.314 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.471 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.1 pm0 -147.76 30.53 0.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 0.0 110.31 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.511 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 1.0 OUTLIER 163.3 154.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.596 ' SG ' HG21 ' A' ' 37' ' ' THR . 22.4 t -106.21 128.91 54.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 108.297 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' PHE . . . . . 0.449 ' CG ' ' N ' ' A' ' 88' ' ' SER . 3.2 p90 -88.78 -35.81 16.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 87' ' ' PHE . 50.9 m -64.12 -37.38 87.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.027 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.3 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 108.318 179.973 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.03 -0.359 . . . . 0.0 110.03 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -100.34 -21.33 15.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.564 1.165 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.487 ' HB2' ' OD1' ' A' ' 63' ' ' ASN . . . -53.58 -35.22 60.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.869 ' O ' HG23 ' A' ' 23' ' ' ILE . 33.8 m -66.71 -55.46 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.566 ' N ' HG23 ' A' ' 19' ' ' VAL . 2.2 m-30 -51.63 -33.8 34.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -46.66 39.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.881 ' HB2' HD11 ' A' ' 70' ' ' LEU . . . -57.26 -34.79 68.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.869 HG23 ' O ' ' A' ' 19' ' ' VAL . 1.4 pt -85.94 -33.82 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.504 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.2 mm-40 -75.43 -8.57 57.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 0.0 110.278 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.421 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -72.22 -16.19 61.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.338 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 133.64 46.31 0.11 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.962 HG22 HD23 ' A' ' 28' ' ' LEU . 15.7 m -94.83 -50.16 5.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 0.0 110.432 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.962 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -129.04 172.08 11.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.76 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.32 147.47 50.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.54 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 2.6 pp20? -144.37 140.99 29.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.406 ' HB3' ' ND1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.42 120.9 8.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.294 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -79.4 -1.94 39.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.336 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.886 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.4 10.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.886 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.17 98.16 4.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.611 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.6 tp10 -71.64 123.37 22.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.54 -26.71 12.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.499 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.28 118.28 28.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 0.76 . . . . 0.0 110.379 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.778 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.1 m-85 -128.0 175.67 8.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 111.012 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.76 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 36.0 p90 -173.43 110.97 0.19 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 111.046 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.481 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 34.8 p -84.21 147.45 27.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -40.47 97.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 55.8 p -70.75 137.91 50.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.976 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.48 -27.7 11.09 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -145.19 81.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -33.63 42.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.9 t -67.87 -28.67 67.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -59.04 -32.09 69.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.95 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -62.66 -41.27 98.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.451 ' CG ' ' HB ' ' A' ' 71' ' ' VAL . 0.2 OUTLIER -68.06 -53.17 27.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.446 ' N ' ' CD ' ' A' ' 49' ' ' GLU . 88.1 mt-10 -52.82 -50.36 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.263 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 1.039 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -59.68 -40.84 89.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.706 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -62.83 -38.53 91.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -71.75 -27.88 63.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 58' ' ' LYS . 37.6 tt0 -72.79 -48.31 39.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.127 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.421 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 0.1 OUTLIER -69.58 -50.46 44.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.956 ' CD2' HD13 ' A' ' 70' ' ' LEU . 1.2 t80 -55.24 -51.47 66.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.443 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 18.1 pt-20 -67.01 -29.08 68.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 54' ' ' GLU . 0.2 OUTLIER -89.32 17.45 6.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -177.34 91.29 0.08 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.48 1.112 . . . . 0.0 111.02 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 29.3 mt-10 -55.57 132.18 48.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 0.765 . . . . 0.0 110.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.467 HG12 ' CE1' ' A' ' 56' ' ' PHE . 14.4 p -96.33 156.02 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.123 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 64' ' ' PHE . 9.4 t -52.1 -54.62 28.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.056 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.487 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 11.2 m120 -41.85 -29.82 0.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.412 ' O ' ' CG ' ' A' ' 64' ' ' PHE . 6.1 t80 54.5 34.32 20.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 26.3 m-20 -70.49 177.87 3.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 0.0 109.277 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -87.77 150.33 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.927 ' O ' HG22 ' A' ' 71' ' ' VAL . 15.1 t -63.34 -59.9 3.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.524 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -48.74 -32.06 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 53.5 mm-40 -74.46 -49.69 21.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.274 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 1.021 ' O ' HG23 ' A' ' 74' ' ' VAL . 5.7 tt -57.61 -55.98 27.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.927 HG22 ' O ' ' A' ' 67' ' ' VAL . 2.9 m -50.49 -51.1 19.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.576 ' O ' HG12 ' A' ' 75' ' ' VAL . 0.0 OUTLIER -56.99 -40.39 76.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.869 ' O ' HG22 ' A' ' 77' ' ' VAL . 0.2 OUTLIER -75.48 -22.52 57.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 1.12 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 1.021 HG23 ' O ' ' A' ' 70' ' ' LEU . 94.9 t -73.45 -40.69 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.576 HG12 ' O ' ' A' ' 72' ' ' LYS . 9.5 p -74.78 -33.31 30.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.433 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -68.21 -54.36 18.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.869 HG22 ' O ' ' A' ' 73' ' ' LYS . 17.2 m -57.18 -50.54 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.493 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.8 OUTLIER -53.38 -41.23 65.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.493 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.5 tp10 -74.78 -28.01 60.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 76' ' ' ALA . 73.9 tt0 -72.68 -20.67 61.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.534 HD13 ' CD2' ' A' ' 38' ' ' TYR . 12.3 mt -83.2 -19.09 37.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.458 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.07 46.06 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.778 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -118.24 133.7 55.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 0.758 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.473 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.7 OUTLIER -141.54 14.48 2.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.251 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.473 ' HB2' ' O ' ' A' ' 84' ' ' GLU . 40.0 tt0 174.53 157.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.433 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 5.7 t -103.56 85.57 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 108.34 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 52.3 m-85 -56.6 -23.21 39.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.499 ' H ' HG21 ' A' ' 37' ' ' THR . 23.2 t -63.92 -15.37 58.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.056 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.72 -18.96 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 16.6 m-20 -112.26 -10.82 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.462 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 38.5 t80 -88.85 111.69 22.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.984 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 80.9 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -108.62 -4.02 17.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.518 ' HB3' ' OD1' ' A' ' 63' ' ' ASN . . . -66.52 -30.36 70.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.785 ' O ' HG23 ' A' ' 23' ' ' ILE . 10.5 p -72.88 -46.28 53.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.0 m-30 -67.35 -36.05 80.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.449 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -75.65 -41.58 41.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.523 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -67.22 -37.56 83.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.917 HG22 HG13 ' A' ' 74' ' ' VAL . 1.9 pp -81.59 -21.35 10.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.533 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 26.3 tt0 -96.62 -7.94 32.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 55' ' ' LYS . . . -65.42 -27.29 68.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.478 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 147.93 42.55 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.738 HG23 ' CA ' ' A' ' 48' ' ' ALA . 1.9 m -95.75 -49.71 5.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.77 . . . . 0.0 110.402 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.753 HD22 ' SG ' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -126.81 175.99 7.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.827 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.42 158.29 38.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 5.5 pm0 -153.76 143.14 21.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.406 ' HB2' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -56.71 120.74 8.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -80.44 -0.75 38.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.91 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.6 -9.41 10.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.91 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.36 102.16 6.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.588 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -73.7 131.35 41.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.319 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 106.3 -32.54 7.23 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.416 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -82.17 133.78 35.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 0.72 . . . . 0.0 110.345 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.751 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 24.4 m-85 -141.75 174.44 10.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 111.047 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.827 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 35.1 p90 -173.55 113.85 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.474 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 78.5 p -89.87 149.59 22.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -40.32 97.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.1 p -71.87 138.41 48.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.22 -26.31 17.31 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 35.6 m-20 -143.07 85.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 mm -70.27 -26.18 28.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.26 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -71.25 -28.66 64.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -58.98 -27.51 65.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.738 ' CA ' HG23 ' A' ' 27' ' ' THR . . . -67.36 -49.59 63.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.446 ' O ' HG12 ' A' ' 71' ' ' VAL . 1.7 pt-20 -59.13 -41.66 88.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.421 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.7 OUTLIER -69.95 -36.93 75.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.478 HD13 ' O ' ' A' ' 26' ' ' GLY . 13.0 mt -57.94 -52.6 64.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.893 ' CB ' HG21 ' A' ' 74' ' ' VAL . . . -65.37 -35.91 82.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 16.1 ttm180 -53.92 -46.51 71.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 58' ' ' LYS . 1.7 tp10 -77.9 -45.29 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -49.0 -53.68 18.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.813 ' CD2' HD22 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.66 -41.57 65.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.565 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 25.6 tt0 -63.39 -12.02 27.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 54' ' ' GLU . 12.3 tttp -79.92 -16.1 55.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -148.42 -121.91 1.21 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.47 1.106 . . . . 0.0 110.975 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . 0.4 ' C ' HG22 ' A' ' 61' ' ' VAL . 24.9 mt-10 -125.39 172.16 9.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 0.736 . . . . 0.0 110.335 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.628 HG21 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -160.75 179.69 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 59.0 m -100.3 -31.84 11.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.035 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.518 ' OD1' ' HB3' ' A' ' 18' ' ' ALA . 1.6 m120 -94.84 20.27 9.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -57.23 -16.26 7.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -40.37 -54.11 2.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.416 ' HB2' ' CB ' ' A' ' 69' ' ' GLU . 14.1 m-20 -136.23 113.22 10.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.571 HG23 ' CE2' ' A' ' 56' ' ' PHE . 2.0 p -53.8 -37.4 32.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.478 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 19.3 mm-40 -67.38 -28.92 68.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.416 ' CB ' ' HB2' ' A' ' 66' ' ' ASP . 3.1 tp10 -72.69 -44.41 61.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.813 HD22 ' CD2' ' A' ' 56' ' ' PHE . 5.5 tt -62.55 -54.49 39.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.494 HG22 ' O ' ' A' ' 67' ' ' VAL . 27.9 m -53.42 -45.77 57.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -58.25 -38.46 76.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -71.07 -28.68 64.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.917 HG13 HG22 ' A' ' 23' ' ' ILE . 85.4 t -68.72 -53.02 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 12.8 p -62.78 -34.25 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.05 -55.01 40.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.585 HG11 HG12 ' A' ' 23' ' ' ILE . 0.9 OUTLIER -62.33 -36.03 72.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.753 ' SG ' HD22 ' A' ' 28' ' ' LEU . 9.9 m -55.86 -50.51 70.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 108.331 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -72.9 -29.31 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.145 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -70.6 -21.57 62.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.469 HD12 HD11 ' A' ' 28' ' ' LEU . 9.7 mt -85.82 -18.84 31.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.84 48.51 0.37 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.123 . . . . 0.0 110.996 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.751 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -121.42 134.68 55.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 0.739 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.403 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 2.4 pt-20 -144.46 18.09 1.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.436 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 0.4 OUTLIER 172.2 155.5 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.451 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -101.49 88.08 3.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 108.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 37.8 t80 -55.4 -27.99 51.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.031 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.51 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 50.9 m -58.21 -15.96 11.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.044 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -56.45 -37.58 70.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.284 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -98.96 24.49 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.51 ' CB ' ' O ' ' A' ' 88' ' ' SER . 87.9 t80 -73.25 146.62 45.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.3 p30 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.995 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 15.2 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.013 -0.366 . . . . 0.0 110.013 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -131.12 161.47 32.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.261 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.425 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -62.81 -29.79 70.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.519 ' CG2' HG21 ' A' ' 77' ' ' VAL . 1.0 OUTLIER -76.51 -48.36 27.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.27 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.504 ' HA ' ' CG1' ' A' ' 23' ' ' ILE . 1.7 m-85 -64.29 -31.48 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -77.22 -41.65 30.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -65.61 -44.17 87.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.981 HG22 HG13 ' A' ' 74' ' ' VAL . 2.6 pp -67.71 -34.8 69.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 4.2 pt-20 -90.34 -3.07 57.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 110.25 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.487 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -65.92 -10.36 38.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 149.0 -14.18 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.382 1.051 . . . . 0.0 110.995 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.572 HG23 ' CB ' ' A' ' 48' ' ' ALA . 0.7 OUTLIER -56.51 -49.88 73.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 0.753 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.666 HD11 ' CD1' ' A' ' 23' ' ' ILE . 2.9 pp -132.9 174.66 10.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 1.07 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -137.93 159.83 40.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.624 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.8 OUTLIER -150.41 141.36 22.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -56.83 121.11 9.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 108.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.6 tp10 -81.01 -1.42 43.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.864 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.36 -8.88 10.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.864 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -128.67 97.87 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.603 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -71.82 123.67 23.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.01 -26.39 12.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.52 1.138 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.482 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.17 129.51 35.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 110.39 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.837 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 33.1 m-85 -140.62 173.39 11.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 111.032 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 1.07 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 16.2 p90 -168.34 121.4 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.1 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.484 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 46.3 t -97.63 144.66 27.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -39.98 97.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' SER . 5.1 p -71.53 138.92 49.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.966 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.19 -25.18 19.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.026 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -143.35 84.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.483 ' O ' HG23 ' A' ' 75' ' ' VAL . 1.7 mm -70.24 -33.39 54.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 45.6 m -69.82 -25.83 63.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.051 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.441 ' HG3' ' CD1' ' A' ' 51' ' ' LEU . 10.9 tp10 -58.36 -26.93 63.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.572 ' CB ' HG23 ' A' ' 27' ' ' THR . . . -65.5 -49.14 70.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -64.78 -32.45 74.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.69 -57.65 5.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.514 ' O ' ' CG ' ' A' ' 55' ' ' LYS . 20.3 mt -55.21 -36.18 65.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.942 ' HB1' HG21 ' A' ' 74' ' ' VAL . . . -71.98 -38.87 69.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 35.1 ttp180 -56.7 -48.3 77.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.462 ' O ' ' N ' ' A' ' 58' ' ' LYS . 25.1 tp10 -77.59 -45.22 25.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.514 ' CG ' ' O ' ' A' ' 51' ' ' LEU . 42.1 mmtt -49.93 -53.88 23.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.773 ' CD2' HD12 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.21 -36.13 69.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.4 tp10 -71.46 -12.86 61.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.501 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.5 OUTLIER -100.79 -15.68 17.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -116.97 -121.89 3.27 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 58.4 tt0 -124.71 167.38 14.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 0.742 . . . . 0.0 110.262 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.744 HG11 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -155.84 152.29 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.277 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 27.8 t -107.72 -15.12 14.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 9.9 m-80 -126.26 19.87 7.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.443 ' C ' ' N ' ' A' ' 66' ' ' ASP . 5.4 p90 -46.98 -23.57 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 111.005 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -40.42 -29.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.443 ' N ' ' C ' ' A' ' 64' ' ' PHE . 28.6 m-20 -136.06 103.0 5.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 68' ' ' GLU . 0.8 OUTLIER -68.88 -47.81 73.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.476 ' N ' ' CG2' ' A' ' 67' ' ' VAL . 2.1 tt0 -58.87 -35.54 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.416 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 30.0 tt0 -71.24 -41.86 69.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.773 HD12 ' CD2' ' A' ' 56' ' ' PHE . 1.7 tm? -60.31 -53.35 58.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.459 ' CG1' ' HG3' ' A' ' 53' ' ' ARG . 30.6 m -54.95 -46.08 76.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.409 ' HG2' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -60.08 -36.89 78.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.409 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 0.9 OUTLIER -67.32 -30.66 70.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.966 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.981 HG13 HG22 ' A' ' 23' ' ' ILE . 24.9 t -70.02 -57.56 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 109.351 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.483 HG23 ' O ' ' A' ' 45' ' ' ILE . 0.3 OUTLIER -58.22 -34.6 50.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -62.74 -53.81 48.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.697 ' CG1' HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -57.85 -46.06 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.604 ' SG ' HD23 ' A' ' 28' ' ' LEU . 82.2 m -52.54 -50.33 63.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 108.264 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -66.14 -29.09 69.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -73.5 -21.02 60.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.473 HD22 ' HA ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER -84.66 -18.01 36.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.459 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.1 58.11 0.5 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.556 1.16 . . . . 0.0 110.99 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.837 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -130.28 135.53 48.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.445 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 3.9 mt-10 -140.87 20.64 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 110.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.482 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.0 OUTLIER 163.97 160.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.3 t -103.53 86.63 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 108.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 29.9 t80 -56.06 -27.74 54.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.482 ' H ' HG21 ' A' ' 37' ' ' THR . 66.0 m -58.6 -16.25 15.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.015 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -54.5 -18.06 3.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.306 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 88' ' ' SER . 14.0 t0 -90.04 20.5 4.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 88' ' ' SER . 7.0 p90 -62.77 149.96 42.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 t70 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 -179.995 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.5 m . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.997 -0.371 . . . . 0.0 109.997 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -101.29 -12.48 18.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.346 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -55.53 -51.51 66.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.884 ' O ' HG22 ' A' ' 23' ' ' ILE . 2.2 m -56.33 -52.18 54.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.541 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 2.4 m-30 -50.82 -40.76 56.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.418 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.4 OUTLIER -60.59 -47.11 94.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.45 ' HB2' ' CD2' ' A' ' 56' ' ' PHE . . . -60.73 -55.87 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 1.073 HG21 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -66.27 -12.22 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.541 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.3 tp10 -94.63 -24.33 17.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -52.53 -26.43 13.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.91 52.44 0.09 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.477 1.111 . . . . 0.0 111.001 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.943 HG22 HD23 ' A' ' 28' ' ' LEU . 1.8 m -94.31 -48.1 6.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.749 . . . . 0.0 110.396 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.943 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.85 175.12 6.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.744 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.15 152.55 47.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.602 ' HB3' ' CD1' ' A' ' 38' ' ' TYR . 1.3 pm0 -146.78 139.72 25.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.435 ' SG ' HG13 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -57.37 115.28 2.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.108 . . . . 0.0 108.287 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 28.4 tt0 -79.2 2.9 19.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.922 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.85 -10.26 10.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.922 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.36 106.33 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.614 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -73.76 120.26 19.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.62 -8.49 30.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.527 HG21 ' HB2' ' A' ' 88' ' ' SER . 71.8 p -96.49 132.35 42.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 0.772 . . . . 0.0 110.397 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.768 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 32.4 m-85 -142.51 165.15 28.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.744 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 37.6 p90 -173.2 113.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 111.043 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.477 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 41.2 p -89.17 149.08 23.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.2 OUTLIER -40.21 97.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' SER . 24.6 p -71.11 138.62 49.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.49 -26.82 13.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -143.94 83.23 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 0.781 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -71.88 -38.06 63.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 36.7 p -68.69 -28.36 66.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -58.97 -27.66 65.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.908 ' HA ' HD12 ' A' ' 51' ' ' LEU . . . -70.45 -31.02 68.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.513 ' O ' HG12 ' A' ' 71' ' ' VAL . 1.0 OUTLIER -76.26 -43.74 40.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.519 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.3 pt-20 -62.75 -47.45 83.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.953 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -72.25 -27.54 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.27 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.891 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -68.8 -44.29 73.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.515 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 2.1 ptp180 -67.64 -40.14 84.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.445 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 33.6 tp10 -65.61 -53.14 45.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -53.75 -52.32 60.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.45 ' CD2' ' HB2' ' A' ' 22' ' ' ALA . 1.5 t80 -68.03 -30.11 69.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 111.015 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.563 ' HG3' ' CZ ' ' A' ' 64' ' ' PHE . 6.3 tm-20 -73.3 -20.18 60.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.254 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.2 tptt -81.7 3.39 25.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -134.36 -67.15 0.07 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.512 1.133 . . . . 0.0 110.994 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 62' ' ' SER . 3.3 mm-40 -123.7 -174.12 2.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 0.746 . . . . 0.0 110.256 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.744 HG23 ' O ' ' A' ' 61' ' ' VAL . 0.6 OUTLIER 45.24 25.73 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.426 ' N ' ' C ' ' A' ' 60' ' ' GLU . 89.2 p -68.32 -8.57 41.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.019 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 7.3 m-80 -78.72 -8.9 59.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.563 ' CZ ' ' HG3' ' A' ' 57' ' ' GLU . 93.3 m-85 55.76 49.7 15.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 19.5 m-20 -105.84 -38.48 6.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -112.99 22.94 13.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.47 ' CG2' ' HD3' ' A' ' 53' ' ' ARG . 7.3 p -56.81 -46.08 83.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.435 ' HA ' HG22 ' A' ' 71' ' ' VAL . 31.9 mm-40 -63.63 -34.84 78.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.513 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 6.7 tp10 -74.75 -29.85 61.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.279 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.895 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.5 OUTLIER -74.04 -51.09 16.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.513 HG12 ' O ' ' A' ' 49' ' ' GLU . 29.8 m -60.38 -43.24 93.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.9 tppt? -66.44 -52.32 47.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 1.032 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -55.57 -35.33 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.895 HG23 ' O ' ' A' ' 70' ' ' LEU . 54.9 t -68.63 -57.8 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.2 t -52.62 -34.41 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.66 -40.59 88.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 1.073 HG11 HG21 ' A' ' 23' ' ' ILE . 39.8 t -68.14 -48.1 75.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 26.1 m -56.24 -51.22 68.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -66.88 -33.99 76.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.42 ' N ' ' HG3' ' A' ' 79' ' ' GLU . 14.0 tt0 -68.91 -22.34 64.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.523 HD12 HD11 ' A' ' 28' ' ' LEU . 11.3 mt -86.17 -19.31 30.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.448 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.22 52.76 0.41 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.535 1.147 . . . . 0.0 110.961 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.768 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -127.87 134.27 49.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.411 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 11.0 mp0 -142.18 17.97 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.441 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.4 tt0 173.17 158.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.43 ' SG ' HG21 ' A' ' 37' ' ' THR . 1.4 t -106.0 89.68 3.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -55.35 -29.74 58.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 111.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.527 ' HB2' HG21 ' A' ' 37' ' ' THR . 41.8 m -56.18 -16.96 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.407 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -55.72 -40.65 72.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -98.72 24.15 7.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 88' ' ' SER . 1.0 OUTLIER -65.51 109.32 2.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 111.048 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . 0.402 ' O ' ' CE1' ' A' ' 91' ' ' PHE . 11.1 m-20 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.5 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 43.22 31.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.283 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.523 ' CB ' HG21 ' A' ' 61' ' ' VAL . . . -64.12 -42.04 97.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.558 HG13 ' N ' ' A' ' 20' ' ' TYR . 13.7 p -69.09 -55.21 16.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.558 ' N ' HG13 ' A' ' 19' ' ' VAL . 2.8 m-85 -49.85 -46.17 51.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.603 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 7.0 tt -69.7 -33.2 55.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 19' ' ' VAL . . . -60.06 -32.81 71.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.582 ' CG2' HG13 ' A' ' 74' ' ' VAL . 0.1 OUTLIER -100.53 -21.46 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' A' ' 20' ' ' TYR . 6.6 mt-10 -97.16 7.51 46.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.603 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -77.49 -5.66 50.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 147.57 -16.13 1.44 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.51 HG22 ' O ' ' A' ' 23' ' ' ILE . 0.3 OUTLIER -64.06 -32.63 74.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 0.747 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.544 ' HG ' ' CB ' ' A' ' 40' ' ' SER . 0.1 OUTLIER -121.73 142.46 50.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.801 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.78 139.45 52.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.545 ' HG2' ' CZ ' ' A' ' 38' ' ' TYR . 1.2 pp20? -140.37 144.16 36.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.404 ' O ' ' OE1' ' A' ' 30' ' ' GLU . 0.1 OUTLIER -58.61 123.08 15.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -80.26 -2.73 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.88 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.84 -8.31 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.88 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.73 98.2 4.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.611 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.419 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 pt-20 -71.88 122.79 21.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.86 -25.33 17.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.462 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -89.76 115.77 27.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 0.76 . . . . 0.0 110.408 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.822 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.3 m-85 -126.53 175.44 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.801 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 18.5 p90 -172.17 118.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.544 ' CB ' ' HG ' ' A' ' 28' ' ' LEU . 18.1 p -93.12 152.45 19.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -49.12 95.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.428 ' N ' ' O ' ' A' ' 40' ' ' SER . 2.5 t -70.35 139.64 52.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.5 -26.92 12.12 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 29.0 t0 -144.63 83.69 1.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 0.797 . . . . 0.0 109.336 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.525 HD13 ' SG ' ' A' ' 78' ' ' CYS . 0.8 OUTLIER -71.7 -31.62 42.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.083 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.473 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 71.5 m -61.32 -24.51 66.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.598 ' CG ' HD12 ' A' ' 51' ' ' LEU . 1.8 tt0 -58.19 -24.6 59.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -63.21 -50.33 70.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.473 ' CG ' ' O ' ' A' ' 46' ' ' SER . 8.9 pt-20 -70.03 -37.59 75.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.422 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 4.0 mm-40 -59.93 -59.17 5.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.138 . . . . 0.0 110.288 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.598 HD12 ' CG ' ' A' ' 47' ' ' GLU . 12.9 mt -58.65 -37.91 76.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.976 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -65.96 -34.3 77.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.711 ' HG3' HG11 ' A' ' 71' ' ' VAL . 27.0 mtp85 -65.43 -43.9 89.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.334 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 61.2 tt0 -72.07 -55.41 7.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.419 ' HD2' ' N ' ' A' ' 55' ' ' LYS . 0.3 OUTLIER -52.43 -52.52 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.873 ' CD2' HD12 ' A' ' 70' ' ' LEU . 24.4 t80 -65.99 -31.34 72.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.491 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 1.9 tm-20 -67.13 -29.16 68.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.8 mtpm? -98.3 3.49 48.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -145.19 84.08 0.19 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.15 157.24 8.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 0.765 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.666 ' CG1' ' CE2' ' A' ' 56' ' ' PHE . 7.4 p -158.7 169.36 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.555 ' N ' HG22 ' A' ' 61' ' ' VAL . 37.0 t -66.11 -9.46 31.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 110.021 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.446 ' HB3' ' CD2' ' A' ' 70' ' ' LEU . 23.3 m120 -87.37 -12.13 47.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.273 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.459 ' CD1' ' O ' ' A' ' 61' ' ' VAL . 0.4 OUTLIER -53.92 -18.37 3.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 64' ' ' PHE . 19.1 t0 -40.29 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.434 ' N ' ' C ' ' A' ' 64' ' ' PHE . 64.0 m-20 -153.01 101.52 2.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 21.4 t -63.02 -59.43 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.26 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.422 ' O ' ' CG2' ' A' ' 71' ' ' VAL . 10.9 pt-20 -48.72 -41.31 31.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 110.325 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.43 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 29.1 tt0 -68.66 -40.55 80.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.873 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -61.03 -53.83 52.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.711 HG11 ' HG3' ' A' ' 53' ' ' ARG . 26.0 m -56.16 -40.73 66.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -58.09 -42.07 84.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.2 mptt -68.87 -28.77 67.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.338 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.976 HG11 ' HB2' ' A' ' 52' ' ' ALA . 61.2 t -67.43 -57.33 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -60.0 -34.16 55.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.235 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -60.73 -48.33 82.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -43.71 97.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.525 ' SG ' HD13 ' A' ' 45' ' ' ILE . 7.5 t -52.07 -50.03 62.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 108.286 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 -72.73 -28.68 62.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -68.52 -20.57 64.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 5.1 mt -83.39 -17.46 42.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.21 39.35 0.08 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.822 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -113.33 132.99 55.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 2.1 mp0 -138.88 25.07 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.546 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.8 mt-10 158.97 162.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 3.2 t -105.98 85.7 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 108.355 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -54.98 -28.09 49.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.132 . . . . 0.0 110.986 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.468 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 69.6 m -58.65 -15.13 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.13 -40.23 73.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 108.342 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -87.57 -10.69 50.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.468 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 29.2 t80 -85.36 126.19 33.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.118 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 60.7 mt-10 -108.58 160.06 16.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.639 ' HB3' ' CE2' ' A' ' 64' ' ' PHE . . . -65.72 -30.85 71.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.845 ' O ' HG23 ' A' ' 23' ' ' ILE . 13.1 p -77.31 -46.47 28.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.515 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 3.5 m-30 -65.23 -32.82 74.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.58 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 3.5 tp -77.64 -43.85 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.14 -34.82 78.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 1.069 HG22 HG13 ' A' ' 74' ' ' VAL . 1.8 pp -82.83 -26.58 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 29.8 tt0 -99.69 4.76 45.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -78.03 1.46 20.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.42 -9.6 3.49 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.606 HG22 HD23 ' A' ' 28' ' ' LEU . 0.5 OUTLIER -57.33 -48.76 78.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 110.396 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.606 HD23 HG22 ' A' ' 27' ' ' THR . 0.8 OUTLIER -135.79 172.1 13.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.335 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.938 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -129.34 154.34 46.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.588 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -145.11 147.95 33.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -81.13 138.62 35.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 108.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.2 mp0 -101.84 19.26 18.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.746 HG13 ' CE1' ' A' ' 34' ' ' HIS . 1.5 p -105.92 -34.56 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.746 ' CE1' HG13 ' A' ' 33' ' ' VAL . 0.2 OUTLIER -136.35 100.64 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.6 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.6 mm-40 -59.81 138.73 57.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.96 -31.28 7.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.458 1.099 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.467 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -86.88 115.52 24.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.38 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.804 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 6.1 m-85 -131.91 175.5 9.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.938 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 30.6 p90 -172.73 112.63 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.486 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 91.7 p -87.54 152.11 22.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -40.64 96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.475 ' N ' ' O ' ' A' ' 40' ' ' SER . 32.5 t -71.97 138.61 48.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.003 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.98 -28.09 11.77 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -145.24 84.28 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -70.66 -34.84 58.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.2 p -67.86 -25.64 65.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.9 tp10 -60.28 -25.36 65.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.605 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -65.18 -50.37 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.48 ' CG ' ' O ' ' A' ' 46' ' ' SER . 6.7 pt-20 -67.85 -37.01 81.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 65.2 tt0 -63.3 -59.78 4.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.346 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.921 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -61.29 -27.39 68.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.915 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.44 -36.76 76.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.539 ' HB2' HG11 ' A' ' 71' ' ' VAL . 0.7 OUTLIER -68.78 -40.12 79.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.577 1.173 . . . . 0.0 110.354 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -72.36 -56.51 5.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.496 ' HG3' HD21 ' A' ' 51' ' ' LEU . 23.9 mmtm -53.02 -51.53 61.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 0.0 109.351 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.722 ' CE2' ' CD1' ' A' ' 70' ' ' LEU . 41.3 t80 -63.54 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 37.6 tp10 -74.95 -9.09 58.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 32.3 tptt -77.54 0.67 22.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 128.57 66.6 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . 0.57 ' HG2' ' CD2' ' A' ' 56' ' ' PHE . 12.6 tp10 -126.23 166.99 16.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 0.764 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.537 HG12 ' CE2' ' A' ' 56' ' ' PHE . 9.8 p -34.94 140.32 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 48.2 t -128.12 12.49 6.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.446 ' H ' HG22 ' A' ' 61' ' ' VAL . 2.2 m-80 -103.52 1.32 32.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.639 ' CE2' ' HB3' ' A' ' 18' ' ' ALA . 2.9 m-85 -88.92 -179.61 5.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.955 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.42 ' CB ' ' HG2' ' A' ' 69' ' ' GLU . 4.1 m-20 -52.17 177.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -58.16 156.06 10.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.532 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.1 p -56.32 -37.27 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.5 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 7.1 tt0 -67.22 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 110.245 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' A' ' 72' ' ' LYS . 39.0 tp10 -72.48 -31.72 65.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.722 ' CD1' ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -74.88 -53.89 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.539 HG11 ' HB2' ' A' ' 53' ' ' ARG . 20.1 m -50.72 -48.23 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.455 ' HG2' ' O ' ' A' ' 69' ' ' GLU . 0.5 OUTLIER -61.83 -38.34 87.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 0.0 OUTLIER -70.23 -28.11 65.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 1.069 HG13 HG22 ' A' ' 23' ' ' ILE . 62.9 t -67.01 -57.25 10.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 3.1 p -61.31 -33.82 58.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -57.99 -54.41 47.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.538 HG11 HG12 ' A' ' 23' ' ' ILE . 1.0 OUTLIER -55.97 -47.98 79.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.467 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -52.44 -40.98 62.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 108.32 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.467 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 50.0 tt0 -74.77 -30.87 61.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 70.2 mt-10 -70.06 -20.83 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.141 . . . . 0.0 110.279 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.466 HD13 ' CD2' ' A' ' 38' ' ' TYR . 19.9 mt -84.33 -18.04 37.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.449 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.15 53.5 0.54 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.53 1.144 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.804 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -130.97 135.4 47.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.264 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.539 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 0.1 OUTLIER -141.93 22.71 2.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.2 OUTLIER 157.69 148.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.289 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.467 ' HA ' HG22 ' A' ' 37' ' ' THR . 29.0 p -106.21 111.92 24.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 108.321 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . 0.44 ' O ' ' N ' ' A' ' 91' ' ' PHE . 54.1 p90 -68.77 -13.86 62.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.565 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.5 m -59.18 -48.4 81.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 6.5 m -61.73 -16.66 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 108.325 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 29.5 m-20 -104.11 -10.02 18.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 109.338 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.44 ' N ' ' O ' ' A' ' 87' ' ' PHE . 30.4 t80 -79.44 107.45 12.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.956 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -110.67 -6.85 14.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.558 ' HB1' ' HB3' ' A' ' 62' ' ' SER . . . -52.53 -50.41 62.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.552 ' O ' HG23 ' A' ' 23' ' ' ILE . 9.9 p -61.82 -52.06 65.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.523 ' N ' HG13 ' A' ' 19' ' ' VAL . 1.5 m-30 -50.89 -29.8 12.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.456 HD13 ' HA ' ' A' ' 21' ' ' ILE . 0.4 OUTLIER -75.16 -50.6 23.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.333 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.35 -36.87 34.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.992 HG21 HG21 ' A' ' 77' ' ' VAL . 2.2 pt -81.33 -32.25 11.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.0 tm-20 -72.61 -12.41 61.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.467 ' HB1' ' CE ' ' A' ' 55' ' ' LYS . . . -64.34 -13.71 51.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.461 ' O ' HD11 ' A' ' 51' ' ' LEU . . . 124.73 36.35 0.6 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.787 HG23 HD12 ' A' ' 28' ' ' LEU . 0.5 OUTLIER -94.93 -32.47 13.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 0.754 . . . . 0.0 110.426 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.787 HD12 HG23 ' A' ' 27' ' ' THR . 0.3 OUTLIER -120.94 164.07 17.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.654 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.67 133.48 50.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.604 ' CD ' ' CE2' ' A' ' 38' ' ' TYR . 5.7 pm0 -149.41 149.4 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.292 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 68.2 m -82.58 139.23 33.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 108.306 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -98.36 19.21 14.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.536 HG13 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -106.77 -33.2 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.609 ' CD2' ' OG ' ' A' ' 88' ' ' SER . 9.0 p-80 -134.59 97.03 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.598 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -65.1 145.8 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 109.64 -30.14 8.76 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.81 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -97.71 115.27 27.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 0.783 . . . . 0.0 110.381 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.618 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.4 m-85 -130.88 176.05 8.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.654 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 25.1 p90 -173.29 119.05 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.482 ' HB2' HD21 ' A' ' 28' ' ' LEU . 19.5 t -83.2 152.44 25.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.972 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.424 ' C ' ' O ' ' A' ' 40' ' ' SER . 17.1 p-10 -38.64 96.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.48 ' N ' ' O ' ' A' ' 40' ' ' SER . 3.0 t -67.1 133.04 49.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.033 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.03 -30.8 8.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.454 1.096 . . . . 0.0 111.032 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -148.32 83.34 1.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.772 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.1 pt -72.44 -29.71 32.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 41.8 m -72.66 -25.57 61.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.8 tt0 -57.56 -30.15 65.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.766 ' HA ' HD22 ' A' ' 51' ' ' LEU . . . -70.21 -36.56 74.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.778 ' HB3' HG23 ' A' ' 75' ' ' VAL . 0.3 OUTLIER -71.95 -36.71 69.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.415 ' HG2' ' NH2' ' A' ' 53' ' ' ARG . 7.5 mt-10 -72.25 -58.47 3.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 1.095 HD23 ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -58.23 -26.51 62.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 1.095 ' N ' HD23 ' A' ' 51' ' ' LEU . . . -72.57 -46.01 56.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.582 ' CB ' ' CG1' ' A' ' 71' ' ' VAL . 0.1 OUTLIER -57.61 -44.27 85.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.507 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 12.7 tt0 -76.3 -33.3 59.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.467 ' CE ' ' HB1' ' A' ' 25' ' ' ALA . 16.1 mmmt -61.1 -53.23 59.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.66 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.66 -40.78 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.996 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.596 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 68.7 tt0 -55.07 -40.88 70.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 110.315 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -84.4 -15.06 47.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -104.1 -116.65 4.24 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 18.5 tp10 -124.24 166.48 15.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 0.751 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.564 ' HB ' ' CD1' ' A' ' 64' ' ' PHE . 0.6 OUTLIER -122.25 114.73 43.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.558 ' HB3' ' HB1' ' A' ' 18' ' ' ALA . 22.7 t -90.33 88.13 7.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 110.018 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 22.1 m120 55.75 55.67 6.88 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.564 ' CD1' ' HB ' ' A' ' 61' ' ' VAL . 1.0 OUTLIER -93.3 125.02 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 17.4 t0 -81.06 -52.79 7.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.424 ' O ' ' N ' ' A' ' 69' ' ' GLU . 11.7 m-20 -146.89 140.82 25.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.469 ' O ' HG22 ' A' ' 71' ' ' VAL . 3.0 p -48.92 -42.94 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.471 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 28.0 mt-10 -67.17 -27.06 66.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.424 ' N ' ' O ' ' A' ' 66' ' ' ASP . 12.6 tt0 -73.87 -47.59 37.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.67 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.0 OUTLIER -60.03 -54.09 50.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.582 ' CG1' ' CB ' ' A' ' 53' ' ' ARG . 32.1 m -53.26 -52.04 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.502 ' N ' HG23 ' A' ' 71' ' ' VAL . 21.1 tttt -54.15 -34.31 60.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.927 ' O ' HG13 ' A' ' 77' ' ' VAL . 17.1 mmmt -72.24 -29.83 64.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.945 HG13 HG22 ' A' ' 23' ' ' ILE . 60.7 t -72.25 -44.35 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.778 HG23 ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -71.74 -33.04 47.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -63.15 -47.61 81.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.992 HG21 HG21 ' A' ' 23' ' ' ILE . 5.1 m -68.48 -35.28 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.44 ' HB2' HD11 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -56.22 -50.79 70.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 108.262 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.92 -40.22 68.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -62.29 -18.95 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.548 HD12 HD22 ' A' ' 28' ' ' LEU . 10.4 mt -82.31 -14.79 54.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.266 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.83 38.53 0.06 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.618 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -121.46 128.57 52.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 0.783 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.531 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 1.4 pp20? -149.71 18.85 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.531 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 175.11 135.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.342 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.81 ' HA ' HG22 ' A' ' 37' ' ' THR . 26.5 p -107.78 89.95 3.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 108.313 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -57.99 -15.13 7.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.613 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.3 OUTLIER -59.87 -32.74 70.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.975 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.1 m -64.84 -16.82 63.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 108.329 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -106.62 3.74 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.334 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.613 ' CD1' ' O ' ' A' ' 88' ' ' SER . 0.1 OUTLIER -64.19 151.94 42.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.9 t70 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 109.305 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.972 -0.381 . . . . 0.0 109.972 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -90.6 -3.82 57.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.521 ' HB1' ' HB ' ' A' ' 61' ' ' VAL . . . -54.96 -51.54 65.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.823 ' O ' HG22 ' A' ' 23' ' ' ILE . 6.5 p -55.2 -56.36 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.542 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 1.8 m-30 -49.1 -36.19 18.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.506 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -63.97 -52.22 59.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' HG22 ' A' ' 21' ' ' ILE . . . -53.98 -53.74 48.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.823 HG22 ' O ' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -66.55 -18.78 24.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 48.6 mt-10 -98.84 -0.35 42.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB2' ' HG2' ' A' ' 55' ' ' LYS . . . -70.36 -4.62 23.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.92 -0.17 4.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 0.0 111.041 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.685 HG23 ' HA ' ' A' ' 48' ' ' ALA . 0.9 OUTLIER -56.63 -45.18 81.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 110.393 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.751 HD11 HD11 ' A' ' 23' ' ' ILE . 3.2 pp -139.73 174.52 10.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.988 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -139.41 165.27 27.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.619 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 17.1 pm0 -161.46 146.55 13.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.483 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.8 OUTLIER -60.19 120.42 9.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 108.266 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -74.08 -1.14 18.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -106.69 -27.3 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.495 ' N ' ' CD2' ' A' ' 34' ' ' HIS . 1.4 m170 -100.53 92.67 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.612 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -68.9 119.75 13.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.087 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 108.92 -31.58 7.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.433 ' OG1' ' CB ' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -83.79 130.88 34.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 0.764 . . . . 0.0 110.422 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.857 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 32.9 m-85 -142.06 177.95 7.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.097 . . . . 0.0 110.995 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.988 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 34.6 p90 -167.9 113.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' SER . 4.2 p -92.66 147.47 22.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.45 ' CB ' ' OE1' ' A' ' 47' ' ' GLU . 0.8 OUTLIER -42.98 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.273 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' SER . 21.6 p -71.35 138.86 49.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 110.033 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.82 -27.44 12.06 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -144.78 83.44 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -72.11 -27.45 27.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 66.7 m -66.67 -25.68 66.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.979 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.46 ' HG3' HD12 ' A' ' 51' ' ' LEU . 1.1 pt-20 -58.2 -27.72 64.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.685 ' HA ' HG23 ' A' ' 27' ' ' THR . . . -60.78 -46.24 91.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.492 ' CG ' ' HB ' ' A' ' 75' ' ' VAL . 36.9 mt-10 -68.2 -44.44 75.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 41.9 tp10 -55.27 -58.8 6.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.46 HD12 ' HG3' ' A' ' 47' ' ' GLU . 11.5 mt -59.66 -35.05 73.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.966 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -61.81 -43.52 98.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -27.93 65.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 110.297 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 22.8 mt-10 -67.97 -53.77 23.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.58 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 45.2 tptt -71.18 -37.58 72.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.482 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 3.3 t80 -61.96 -51.58 67.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.41 ' CG ' ' N ' ' A' ' 58' ' ' LYS . 8.6 pt-20 -65.3 -40.86 94.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.337 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.41 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 7.9 mtmp? -82.28 3.59 26.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -163.05 81.22 0.13 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.126 . . . . 0.0 110.983 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 -54.43 134.16 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.753 . . . . 0.0 110.287 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.547 HG23 ' H ' ' A' ' 64' ' ' PHE . 7.1 m -75.29 158.5 5.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 31.2 t -68.79 -40.62 79.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.005 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -60.18 -19.56 54.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.547 ' H ' HG23 ' A' ' 61' ' ' VAL . 6.9 t80 52.75 32.99 13.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 25.6 t0 -66.92 169.63 7.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -66.61 140.68 57.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.507 HG13 ' N ' ' A' ' 68' ' ' GLU . 11.4 p -57.91 -52.91 52.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.507 ' N ' HG13 ' A' ' 67' ' ' VAL . 72.7 tt0 -58.4 -33.45 69.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.329 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.5 tp10 -71.54 -38.86 71.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.805 ' O ' HG23 ' A' ' 74' ' ' VAL . 1.1 tm? -67.12 -54.09 24.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.484 ' CG2' ' HA ' ' A' ' 68' ' ' GLU . 26.4 m -53.86 -42.95 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 27.5 tttt -62.72 -37.99 88.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 15.4 tttp -75.08 -24.71 58.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.966 HG11 ' HB2' ' A' ' 52' ' ' ALA . 70.0 t -68.21 -57.41 9.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.492 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 3.6 p -62.99 -38.02 80.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -54.05 -53.89 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.599 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -63.36 -40.58 89.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.432 ' SG ' ' CB ' ' A' ' 40' ' ' SER . 6.6 t -51.92 -50.38 61.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 108.326 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -74.28 -28.89 61.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 -68.13 -20.06 64.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 110.31 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.446 ' O ' ' C ' ' A' ' 82' ' ' GLY . 4.2 mt -82.9 -17.73 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.2 50.51 0.5 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.563 1.165 . . . . 0.0 110.982 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.857 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -138.0 130.33 29.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 56.1 mt-10 -134.96 28.37 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.567 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 4.4 mm-40 161.9 158.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.45 ' SG ' ' ND1' ' A' ' 34' ' ' HIS . 43.4 t -92.82 79.13 4.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 108.266 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . 0.45 ' O ' ' N ' ' A' ' 91' ' ' PHE . 79.3 t80 -39.94 -49.02 2.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -49.85 -41.91 46.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.944 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.7 OUTLIER -60.87 -31.24 70.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 108.272 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 87' ' ' PHE . 22.7 m-20 -93.29 -9.13 40.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 87' ' ' PHE . 13.9 t80 -87.02 104.71 16.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 109.336 179.933 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 10.8 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.496 ' HG2' HG12 ' A' ' 19' ' ' VAL . 61.1 tt0 -107.77 158.52 17.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -53.15 -51.65 61.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.85 ' CG2' HG21 ' A' ' 77' ' ' VAL . 0.2 OUTLIER -53.93 -55.75 12.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.532 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -56.99 -26.92 60.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.464 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.5 OUTLIER -71.59 -38.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.477 ' O ' ' CG2' ' A' ' 27' ' ' THR . . . -70.8 -47.03 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.771 HG22 ' HA ' ' A' ' 74' ' ' VAL . 1.5 pp -68.16 -23.25 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 86.4 mt-10 -98.45 -11.57 22.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.817 ' HB1' ' CD ' ' A' ' 55' ' ' LYS . . . -52.18 -26.77 12.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 135.98 39.86 0.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.609 ' HB ' ' HB1' ' A' ' 48' ' ' ALA . 0.2 OUTLIER -95.59 -45.03 7.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.431 0.724 . . . . 0.0 110.429 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.591 HD23 ' HB2' ' A' ' 78' ' ' CYS . 0.4 OUTLIER -122.43 174.09 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.83 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -135.44 155.17 50.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.627 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.3 pm0 -151.14 141.44 22.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.425 ' HB2' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -56.72 118.86 5.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -80.3 1.06 30.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.538 HG23 ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -107.61 -12.69 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.538 ' CE1' HG23 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -126.66 91.82 3.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.611 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -64.91 126.88 29.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.9 -31.72 7.07 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.515 1.135 . . . . 0.0 111.041 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.411 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -85.05 135.56 33.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 0.762 . . . . 0.0 110.411 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.762 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 28.4 m-85 -141.56 175.59 9.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.83 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 27.9 p90 -174.86 111.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.999 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.472 ' CB ' ' HB3' ' A' ' 28' ' ' LEU . 65.6 p -85.38 151.67 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.023 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.95 97.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.455 ' N ' ' O ' ' A' ' 40' ' ' SER . 13.3 t -71.11 136.69 48.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.06 -29.94 9.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.71 81.4 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 0.727 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -73.28 -25.24 21.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 2.4 m -72.69 -26.06 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -58.92 -37.38 76.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.609 ' HB1' ' HB ' ' A' ' 27' ' ' THR . . . -65.46 -32.4 74.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.438 ' HG3' ' CG1' ' A' ' 71' ' ' VAL . 1.0 OUTLIER -71.61 -50.41 31.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.304 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.09 -47.32 86.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.234 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.991 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.79 -44.36 90.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.718 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -67.05 -34.38 77.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.568 ' HA ' ' CD2' ' A' ' 56' ' ' PHE . 24.7 ttm180 -60.78 -43.44 98.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.266 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 26.8 mm-40 -77.89 -33.41 51.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.817 ' CD ' ' HB1' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -61.73 -54.14 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.67 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -72.56 -37.25 68.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.509 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 24.9 tt0 -58.85 -35.26 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.458 ' O ' ' CG ' ' A' ' 58' ' ' LYS . 12.6 tttm -81.62 -3.73 54.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.158 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -146.66 84.23 0.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.522 1.139 . . . . 0.0 111.052 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -53.77 157.41 2.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 0.77 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . . . . . . . . . 1.2 m -94.79 127.74 46.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.9 t -51.4 -21.72 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.981 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 5.3 m120 -98.72 -143.15 0.32 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 58.6 m-85 -115.65 145.47 42.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.959 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -172.92 179.77 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -141.89 161.51 37.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.983 ' O ' HG22 ' A' ' 71' ' ' VAL . 14.5 p -67.92 -53.56 29.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.536 ' N ' HG13 ' A' ' 67' ' ' VAL . 2.6 tp10 -60.62 -31.07 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -75.38 -42.33 54.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.1 . . . . 0.0 110.27 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 1.003 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.3 OUTLIER -63.76 -53.64 47.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.25 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.983 HG22 ' O ' ' A' ' 67' ' ' VAL . 6.9 m -62.16 -37.9 79.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.481 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -63.78 -42.06 97.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.48 ' HG2' ' CG2' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -71.66 -25.65 62.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 1.003 HG23 ' O ' ' A' ' 70' ' ' LEU . 98.5 t -72.06 -55.7 12.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 4.3 p -67.55 -33.89 64.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 72' ' ' LYS . . . -64.25 -52.38 59.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.155 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.85 HG21 ' CG2' ' A' ' 19' ' ' VAL . 2.6 t -61.99 -48.63 87.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.591 ' HB2' HD23 ' A' ' 28' ' ' LEU . 2.0 t -56.72 -40.19 75.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 108.283 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -74.92 -29.09 60.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 17.3 mt-10 -73.46 -21.34 60.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.462 ' O ' ' C ' ' A' ' 82' ' ' GLY . 10.2 mt -84.17 -18.95 35.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.462 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.1 45.92 0.21 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.504 1.128 . . . . 0.0 111.063 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.762 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -116.19 137.48 52.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 0.756 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.468 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 15.7 mt-10 -143.37 23.9 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 110.329 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.468 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 162.53 152.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.428 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -99.15 89.06 4.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 108.322 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . 0.475 ' CD1' ' C ' ' A' ' 87' ' ' PHE . 2.2 p90 -56.24 -28.21 57.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.472 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 23.0 m -57.81 -15.87 9.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.3 m -56.64 -40.28 75.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 0.0 108.276 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 28.7 t0 -87.67 -10.59 50.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.472 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 46.7 t80 -85.88 127.42 34.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 70.0 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.016 -0.365 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -67.95 171.71 6.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -71.24 -31.31 67.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.703 ' O ' HG23 ' A' ' 23' ' ' ILE . 14.1 p -68.07 -49.05 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 2.0 m-30 -61.95 -42.99 99.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.481 ' CG2' ' CZ ' ' A' ' 56' ' ' PHE . 0.5 OUTLIER -69.17 -39.96 79.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.434 ' HB2' ' CD2' ' A' ' 56' ' ' PHE . . . -66.25 -35.16 79.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 1.027 HG22 HG13 ' A' ' 74' ' ' VAL . 1.6 pp -90.1 -11.32 10.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.562 ' CG ' ' O ' ' A' ' 20' ' ' TYR . 30.7 mm-40 -104.45 -6.25 20.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -75.46 -2.09 27.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.19 38.98 0.54 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 110.965 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 1.079 HG22 ' HB1' ' A' ' 48' ' ' ALA . 7.0 m -94.91 -48.57 5.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 0.775 . . . . 0.0 110.366 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.994 HD22 ' CB ' ' A' ' 40' ' ' SER . 6.2 mt -121.2 172.92 7.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.99 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.66 151.88 51.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.577 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.9 OUTLIER -148.74 140.84 23.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.08 120.17 7.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.325 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -79.27 -1.57 37.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.883 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.51 -8.8 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.883 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.96 98.39 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.601 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -72.06 124.05 24.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.97 -27.63 10.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.481 1.113 . . . . 0.0 111.043 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.528 HG21 ' H ' ' A' ' 88' ' ' SER . 0.0 OUTLIER -88.27 127.85 35.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 0.771 . . . . 0.0 110.424 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.705 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 9.1 m-85 -138.6 176.17 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.007 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.99 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 14.4 p90 -171.45 122.22 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.994 ' CB ' HD22 ' A' ' 28' ' ' LEU . 67.9 m -89.69 143.93 26.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 40' ' ' SER . 5.8 p30 -40.43 97.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.462 ' N ' ' O ' ' A' ' 40' ' ' SER . 26.9 t -70.93 136.16 48.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.031 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.3 -27.2 12.97 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.432 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 6.2 m-20 -144.57 82.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.0 mm -73.16 -37.69 53.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 7.4 p -70.51 -28.87 65.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.033 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.432 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 21.8 tt0 -58.75 -27.03 64.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 1.079 ' HB1' HG22 ' A' ' 27' ' ' THR . . . -67.15 -39.86 86.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.678 ' O ' HG12 ' A' ' 71' ' ' VAL . 2.6 pt-20 -74.08 -32.92 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.8 tm-20 -69.1 -57.0 6.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.307 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.929 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -64.69 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.866 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -70.38 -51.07 32.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.593 ' HB2' HG23 ' A' ' 67' ' ' VAL . 1.5 ptm180 -58.88 -39.5 81.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.308 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.447 ' HA ' ' HB3' ' A' ' 57' ' ' GLU . 25.8 tp10 -68.76 -56.43 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 17.8 tptm -50.12 -51.33 44.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 1.039 ' CD2' HD11 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -72.11 -31.19 65.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.118 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.1 OUTLIER -54.48 -30.44 53.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.335 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 23.0 tptt -81.51 17.06 1.48 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . 0.4 ' H ' ' C ' ' A' ' 57' ' ' GLU . . . 154.33 67.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . 0.599 ' HB3' ' CD1' ' A' ' 56' ' ' PHE . 23.4 pt-20 -118.95 -171.69 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.437 HG22 ' N ' ' A' ' 62' ' ' SER . 2.3 p -87.6 162.26 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.437 ' N ' HG22 ' A' ' 61' ' ' VAL . 38.7 m -123.84 -41.77 2.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.052 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 78.2 m-20 -51.71 -75.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -114.95 179.69 3.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 66' ' ' ASP . 0.2 OUTLIER 55.03 53.19 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.275 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 65' ' ' ASP . 6.1 t0 -51.25 -178.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.27 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.908 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.0 p -67.19 -38.41 81.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 19.6 mm-40 -70.14 -39.81 75.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.341 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.45 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 74.2 mm-40 -74.87 -30.5 61.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 1.039 HD11 ' CD2' ' A' ' 56' ' ' PHE . 5.2 tt -72.2 -54.77 8.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.908 HG22 ' O ' ' A' ' 67' ' ' VAL . 12.0 m -55.02 -48.95 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.405 ' HG3' ' N ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -62.92 -34.86 78.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.511 ' O ' ' CG2' ' A' ' 19' ' ' VAL . 75.6 mttt -73.27 -27.99 61.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 1.027 HG13 HG22 ' A' ' 23' ' ' ILE . 81.4 t -68.38 -52.54 36.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.467 HG13 ' O ' ' A' ' 71' ' ' VAL . 3.0 m -64.67 -35.28 74.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -58.91 -54.88 42.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.583 HG11 HG12 ' A' ' 23' ' ' ILE . 0.9 OUTLIER -64.46 -40.31 88.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 18.4 t -52.93 -50.02 64.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 108.292 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.42 -35.84 73.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -64.68 -20.71 66.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.452 ' O ' ' C ' ' A' ' 82' ' ' GLY . 12.0 mt -84.46 -18.08 37.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.452 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.64 49.57 0.39 Allowed Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.705 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -125.13 135.81 53.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.734 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.532 ' O ' ' CG ' ' A' ' 85' ' ' GLU . 15.3 pt-20 -146.61 28.42 1.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.532 ' CG ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.34 151.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.448 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 1.6 t -96.98 88.06 4.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 108.286 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 43.5 t80 -55.33 -28.01 50.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.037 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.528 ' H ' HG21 ' A' ' 37' ' ' THR . 23.3 t -58.28 -15.63 10.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.62 -19.82 18.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 108.307 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -110.91 -10.95 14.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.459 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 49.3 t80 -86.56 132.49 33.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 1.3 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.307 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.0 t . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.04 -0.355 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -105.38 145.79 30.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.613 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -52.9 -34.03 53.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.905 ' O ' HG22 ' A' ' 23' ' ' ILE . 0.8 OUTLIER -74.88 -53.27 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.559 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 0.7 OUTLIER -48.1 -39.58 20.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.655 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 3.7 tt -74.17 -37.15 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.882 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -64.12 -34.27 77.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.914 ' CG1' HD21 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -93.14 -23.55 5.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.549 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 6.0 tm-20 -97.48 5.26 49.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.655 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -78.35 0.46 25.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 126.18 3.24 6.87 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.461 1.1 . . . . 0.0 111.02 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.588 ' HA ' HD13 ' A' ' 51' ' ' LEU . 0.8 OUTLIER -58.19 -49.41 77.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.436 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.914 HD21 ' CG1' ' A' ' 23' ' ' ILE . 0.6 OUTLIER -127.16 175.46 8.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.962 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -127.82 154.27 45.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.608 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -150.33 135.35 17.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 110.336 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.32 138.92 54.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.29 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -103.26 19.76 19.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.658 HG13 ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -104.46 -34.11 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.443 1.09 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.658 ' CE1' HG13 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -134.51 110.3 9.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.623 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 mt-10 -64.73 136.65 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 111.46 -28.37 9.66 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.018 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -87.06 115.29 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 110.408 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.816 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 15.6 m-85 -134.63 175.01 9.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 111.038 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.962 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 35.5 p90 -171.11 117.99 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.988 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.471 ' O ' ' N ' ' A' ' 42' ' ' SER . 13.9 t -96.15 147.25 23.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 109.995 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.56 96.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 40' ' ' SER . 1.2 m -68.73 138.98 55.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.045 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.81 -29.21 9.59 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.483 1.114 . . . . 0.0 111.045 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.65 81.51 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 0.78 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.7 pt -73.37 -25.74 21.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.0 p -60.41 -24.59 65.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -56.69 -26.08 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.305 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.623 ' O ' HG11 ' A' ' 74' ' ' VAL . . . -72.34 -33.78 67.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.662 ' O ' HG12 ' A' ' 71' ' ' VAL . 22.5 mt-10 -73.7 -39.27 64.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 66.7 mm-40 -67.98 -49.76 59.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 110.297 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.588 HD13 ' HA ' ' A' ' 27' ' ' THR . 31.5 mt -59.22 -48.33 82.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.882 ' HB1' ' HB1' ' A' ' 22' ' ' ALA . . . -67.45 -34.82 77.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.437 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 1.8 ttp180 -55.35 -47.74 75.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -77.8 -39.84 42.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.465 ' HG2' ' CB ' ' A' ' 25' ' ' ALA . 0.0 OUTLIER -51.17 -52.54 43.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.663 ' CD1' HG13 ' A' ' 61' ' ' VAL . 0.1 OUTLIER -73.89 -41.34 62.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.536 ' N ' ' CG ' ' A' ' 56' ' ' PHE . 11.6 tp10 -62.73 -14.88 49.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 20.2 mmtm -81.9 -15.53 53.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -139.23 -114.88 1.24 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.95 -175.53 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 0.744 . . . . 0.0 110.32 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.663 HG13 ' CD1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -125.77 -170.15 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 93.5 p -100.36 -59.17 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.017 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 30.2 m120 -72.65 -73.1 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.437 ' O ' HG21 ' A' ' 61' ' ' VAL . 0.0 OUTLIER -171.9 -168.92 0.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 110.982 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.404 ' O ' ' OD2' ' A' ' 66' ' ' ASP . 22.3 m-20 -63.75 100.93 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.446 ' HB3' ' CB ' ' A' ' 69' ' ' GLU . 71.0 m-20 -166.7 94.94 0.51 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.924 ' O ' HG22 ' A' ' 71' ' ' VAL . 7.6 p -68.4 -43.65 83.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.455 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 4.7 pm0 -64.14 -34.06 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.446 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 25.5 tp10 -74.85 -46.96 32.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.591 ' HG ' HG12 ' A' ' 61' ' ' VAL . 0.4 OUTLIER -56.73 -54.66 43.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.924 HG22 ' O ' ' A' ' 67' ' ' VAL . 8.1 m -54.55 -48.53 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.463 ' O ' ' CE ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -49.51 -42.48 43.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.3 mptm? -71.16 -28.47 64.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.699 HG21 ' CB ' ' A' ' 52' ' ' ALA . 55.9 t -70.32 -57.59 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.454 ' HB ' ' CG ' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -54.23 -40.05 45.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.433 ' HB2' ' HE2' ' A' ' 72' ' ' LYS . . . -58.25 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.878 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -61.24 -45.91 97.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.414 ' N ' ' CG1' ' A' ' 77' ' ' VAL . 3.5 t -52.56 -50.72 62.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.284 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -69.82 -28.37 65.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.279 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -68.52 -20.58 64.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.477 ' O ' ' C ' ' A' ' 82' ' ' GLY . 8.2 mt -82.66 -19.89 37.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.38 58.49 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.816 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -135.38 131.77 36.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 0.755 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.561 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.4 pp20? -141.81 20.24 2.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.561 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 3.3 mt-10 156.13 153.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 15.5 p -105.95 128.13 53.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 108.336 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 30.7 m-85 -89.05 -10.85 45.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 111.041 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.555 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.9 m -60.37 -46.91 88.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.01 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 13.4 m -61.56 -16.81 51.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 108.315 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -104.37 -10.34 17.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 26.6 t80 -97.62 111.53 23.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.965 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 37.9 t70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.949 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 52.1 p . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -104.72 -1.84 25.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -52.18 -51.11 60.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.609 ' O ' HG22 ' A' ' 23' ' ' ILE . 1.5 p -53.8 -54.73 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.485 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -47.49 -41.06 19.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.452 ' O ' ' N ' ' A' ' 25' ' ' ALA . 2.1 mm -66.89 -36.95 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.35 -34.62 78.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.613 HD12 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -95.49 -11.23 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.485 ' N ' ' O ' ' A' ' 20' ' ' TYR . 37.7 mt-10 -105.49 2.78 28.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.261 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.596 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -69.71 -3.73 16.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.349 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 127.2 9.46 4.14 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.988 HG23 ' HB1' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.02 -31.47 65.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.351 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.611 ' CD2' HG22 ' A' ' 27' ' ' THR . 0.5 OUTLIER -138.93 172.7 12.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 1.049 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.43 156.22 43.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.605 ' CD ' ' CE1' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -147.39 142.91 27.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.31 125.95 25.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 mp0 -81.61 -3.35 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.863 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -108.2 -8.75 11.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.927 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.863 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -129.27 96.85 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 109.619 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -73.3 126.52 30.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.66 -22.13 28.88 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.611 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -94.04 118.95 32.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 110.426 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.776 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 4.0 m-85 -128.61 177.4 7.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 1.049 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 24.1 p90 -171.13 117.35 0.45 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.526 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 39.8 t -82.18 151.44 26.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 15.7 p30 -41.35 96.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 40' ' ' SER . 42.0 t -71.68 134.07 46.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.968 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -29.12 10.14 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.472 1.108 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.449 ' HB2' ' CB ' ' A' ' 47' ' ' GLU . 14.0 p30 -146.26 83.43 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 0.797 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.72 -31.8 42.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 8.3 p -72.7 -26.81 61.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.038 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.449 ' CB ' ' HB2' ' A' ' 44' ' ' ASP . 10.8 tp10 -58.66 -33.44 70.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.988 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -70.14 -35.94 74.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.98 ' O ' HG12 ' A' ' 71' ' ' VAL . 0.7 OUTLIER -64.18 -44.64 91.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.467 ' CG ' ' N ' ' A' ' 51' ' ' LEU . 2.4 pt-20 -71.99 -44.53 63.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 1.018 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -58.39 -41.9 85.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.569 ' N ' HD13 ' A' ' 51' ' ' LEU . . . -69.91 -42.08 73.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.591 ' CD ' ' C ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER -52.92 -38.77 62.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.558 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 45.3 mt-10 -79.2 -38.45 35.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.596 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 21.8 tptt -55.38 -52.76 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.664 ' C ' ' CD1' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -74.21 -41.21 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.609 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 51.0 tt0 -62.54 -23.04 66.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.8 tptm -117.81 12.82 13.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -130.2 -116.54 1.86 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.496 1.122 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -124.06 164.29 19.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 0.724 . . . . 0.0 110.267 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.612 HG12 ' OD2' ' A' ' 65' ' ' ASP . 0.3 OUTLIER -132.95 -177.93 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.3 t -92.17 -64.41 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.983 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -164.28 103.76 0.86 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER 37.21 35.23 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.03 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.612 ' OD2' HG12 ' A' ' 61' ' ' VAL . 11.8 p30 -61.44 166.24 4.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -107.32 155.66 19.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.936 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.9 p -67.3 -38.1 80.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.349 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.45 ' O ' ' CB ' ' A' ' 72' ' ' LYS . 6.0 tm-20 -68.5 -33.67 74.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 110.342 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.519 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 12.3 tp10 -76.69 -31.03 56.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.929 ' O ' HG23 ' A' ' 74' ' ' VAL . 1.4 mm? -74.56 -53.12 10.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.98 HG12 ' O ' ' A' ' 49' ' ' GLU . 17.2 m -62.36 -38.84 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.45 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 25.6 ttmt -69.02 -48.75 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 1.011 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -60.41 -31.66 70.59 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.929 HG23 ' O ' ' A' ' 70' ' ' LEU . 72.8 t -72.66 -57.59 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.33 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -54.25 -35.62 30.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.88 -52.06 58.6 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 0.0 109.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 1.011 HG23 ' O ' ' A' ' 73' ' ' LYS . 60.9 t -56.6 -48.68 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.457 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -54.34 -40.84 68.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 108.292 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.457 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 22.8 mt-10 -74.37 -28.46 61.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 69.0 tt0 -76.06 -20.78 57.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 110.236 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.428 ' HA ' HD23 ' A' ' 81' ' ' LEU . 13.9 mt -84.52 -17.41 39.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 34.24 41.14 0.2 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.49 1.118 . . . . 0.0 110.999 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.776 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -116.32 130.47 56.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 0.791 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.548 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.0 OUTLIER -139.41 28.23 2.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.548 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.5 OUTLIER 157.28 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.611 ' HA ' HG22 ' A' ' 37' ' ' THR . 3.5 t -101.01 85.84 2.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 108.322 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 51.9 m-85 -55.62 -27.51 50.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.476 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 69.0 m -58.96 -15.7 14.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 109.955 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -54.7 -22.34 13.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 108.314 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 24.9 t0 -94.21 23.96 4.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 88' ' ' SER . 31.2 t80 -83.56 144.48 29.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 17.2 p . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.1 pp20? -98.46 -25.11 14.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.318 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.414 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -61.59 -30.19 70.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.565 ' HB ' HG21 ' A' ' 77' ' ' VAL . 1.0 OUTLIER -75.1 -50.06 26.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.512 ' N ' ' CG2' ' A' ' 19' ' ' VAL . 1.8 m-30 -62.65 -31.71 72.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.477 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -76.71 -38.54 30.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.528 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -66.87 -44.15 81.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.54 HD13 HD11 ' A' ' 28' ' ' LEU . 2.7 pp -68.82 -35.16 68.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.455 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 3.9 pt-20 -88.93 -4.46 58.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.912 ' HB1' ' HG2' ' A' ' 55' ' ' LYS . . . -63.7 -11.33 25.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 138.4 -6.06 3.28 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.692 HG23 ' HA ' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -57.31 -48.7 78.26 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 0.778 . . . . 0.0 110.403 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.54 HD11 HD13 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -128.92 174.89 9.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.3 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.888 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -136.86 138.28 40.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.639 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.0 pp20? -137.86 135.38 36.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.49 ' HB3' ' CG ' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -56.45 124.17 17.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.288 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -72.63 -6.33 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.438 HG22 ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.27 -15.53 8.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.49 ' CG ' ' HB3' ' A' ' 31' ' ' CYS . 0.5 OUTLIER -102.31 96.94 7.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.611 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -71.47 118.94 14.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.55 -18.16 55.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.403 ' CB ' ' HB3' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -89.75 115.28 26.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.408 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.644 ' CD2' HD12 ' A' ' 81' ' ' LEU . 12.6 m-85 -132.81 173.35 11.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 111.014 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.888 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 0.1 OUTLIER -162.93 122.45 2.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 111.007 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.668 ' N ' ' HB1' ' A' ' 83' ' ' ALA . 92.6 p -102.49 148.57 25.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 110.016 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -43.51 97.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 40' ' ' SER . 6.7 m -70.48 139.17 51.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.98 -26.36 14.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 47' ' ' GLU . 3.0 t0 -143.94 84.39 1.78 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -71.85 -24.39 22.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.138 . . . . 0.0 109.338 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.8 p -71.92 -26.26 62.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.416 ' HB2' ' O ' ' A' ' 44' ' ' ASP . 8.2 mm-40 -58.55 -26.43 63.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.692 ' HA ' HG23 ' A' ' 27' ' ' THR . . . -62.27 -47.18 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.743 ' HB3' HG23 ' A' ' 75' ' ' VAL . 0.9 OUTLIER -70.84 -34.56 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.325 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -63.67 -58.72 6.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.451 HD12 ' HA ' ' A' ' 27' ' ' THR . 25.0 mt -55.49 -42.6 74.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.857 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -67.83 -33.79 75.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.571 ' HB2' HG11 ' A' ' 71' ' ' VAL . 26.3 ttm180 -60.16 -45.83 91.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 58' ' ' LYS . 53.0 tt0 -77.21 -54.57 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 110.295 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.912 ' HG2' ' HB1' ' A' ' 25' ' ' ALA . 10.8 tptp -48.89 -54.36 15.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.914 ' CD2' HD11 ' A' ' 70' ' ' LEU . 1.6 t80 -64.65 -42.86 95.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.519 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 11.0 tp10 -68.39 -13.09 62.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 54' ' ' GLU . 25.3 tptt -81.48 3.4 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -127.73 -116.08 1.95 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.467 1.104 . . . . 0.0 110.948 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 2.6 pp20? -124.23 131.76 53.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 0.733 . . . . 0.0 110.295 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.586 HG23 ' CZ ' ' A' ' 64' ' ' PHE . 0.0 OUTLIER -120.89 100.8 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.452 ' O ' ' ND2' ' A' ' 63' ' ' ASN . 42.1 p -37.86 -35.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.452 ' ND2' ' O ' ' A' ' 62' ' ' SER . 2.8 m120 -139.78 104.44 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.586 ' CZ ' HG23 ' A' ' 61' ' ' VAL . 64.7 m-85 -71.44 -16.52 62.38 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.974 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -93.65 0.44 56.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.431 ' CB ' ' HB2' ' A' ' 63' ' ' ASN . 7.0 t0 -116.28 14.84 15.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.969 ' O ' HG22 ' A' ' 71' ' ' VAL . 3.9 p -52.31 -36.49 21.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 12.8 mp0 -64.36 -34.21 77.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -73.53 -43.26 60.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.914 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.7 OUTLIER -62.69 -54.49 38.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.969 HG22 ' O ' ' A' ' 67' ' ' VAL . 13.2 m -56.95 -38.67 60.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -59.26 -46.96 87.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 1.014 ' O ' HG23 ' A' ' 77' ' ' VAL . 17.1 mtpp -60.86 -32.72 72.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.857 HG11 ' CB ' ' A' ' 52' ' ' ALA . 59.4 t -65.05 -51.64 63.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.743 HG23 ' HB3' ' A' ' 49' ' ' GLU . 1.2 t -55.21 -43.57 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.26 -51.23 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 1.014 HG23 ' O ' ' A' ' 73' ' ' LYS . 28.9 t -56.72 -38.76 59.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 41.6 t -57.8 -50.01 74.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -67.7 -30.99 70.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -77.42 -20.06 55.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.644 HD12 ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -84.17 3.77 33.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.446 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.69 38.9 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.702 ' HB1' ' C ' ' A' ' 39' ' ' PHE . . . -70.21 104.01 2.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.749 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.526 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 16.3 pt-20 -118.51 -51.8 2.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.526 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.8 OUTLIER 158.83 148.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.464 ' SG ' ' O ' ' A' ' 86' ' ' CYS . 18.8 p -102.87 115.59 30.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 108.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -88.96 -18.19 27.95 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.55 -16.98 6.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.985 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.72 -18.9 35.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 108.294 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 26.8 t0 -113.65 -11.41 12.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -97.73 109.21 22.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 110.975 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.948 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 m . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 mp0 -68.66 171.9 7.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -54.27 -51.11 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.69 ' O ' HG23 ' A' ' 23' ' ' ILE . 15.0 m -60.36 -53.4 49.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.545 ' N ' HG23 ' A' ' 19' ' ' VAL . 2.1 m-30 -53.84 -26.09 22.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.427 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -75.31 -52.62 18.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.427 ' N ' HG22 ' A' ' 21' ' ' ILE . . . -50.6 -40.67 53.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.69 HG23 ' O ' ' A' ' 19' ' ' VAL . 1.3 pt -77.16 -33.62 20.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.2 tt0 -71.31 -14.06 62.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.493 ' O ' ' CE ' ' A' ' 55' ' ' LYS . . . -65.0 -26.71 68.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.549 ' O ' HD13 ' A' ' 51' ' ' LEU . . . 140.98 44.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 1.044 HG23 ' HB1' ' A' ' 48' ' ' ALA . 7.4 m -87.35 -46.02 10.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 110.426 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.901 HD23 HG22 ' A' ' 27' ' ' THR . 0.2 OUTLIER -140.83 175.28 9.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.98 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -128.34 143.49 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.628 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 12.0 pm0 -143.43 147.17 34.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.322 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.479 ' HB3' ' CD2' ' A' ' 34' ' ' HIS . 0.6 OUTLIER -66.8 117.2 8.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 108.317 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 pm0 -72.04 -2.99 20.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.27 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -27.39 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.508 ' N ' ' CD2' ' A' ' 34' ' ' HIS . 1.1 m170 -103.64 92.34 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.611 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -63.87 121.28 13.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 102.42 -22.66 36.81 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.553 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.48 119.52 27.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 0.782 . . . . 0.0 110.369 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.628 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 22.4 m-85 -136.76 174.83 10.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.98 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 0.2 OUTLIER -167.35 124.96 1.23 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 111.011 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.696 ' N ' ' HB1' ' A' ' 83' ' ' ALA . 81.2 p -99.62 147.84 24.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.025 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 40' ' ' SER . 2.1 t0 -39.36 96.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.493 ' N ' ' O ' ' A' ' 40' ' ' SER . 30.1 t -72.01 138.02 47.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 107.09 -29.4 10.74 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -146.5 82.74 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.306 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.408 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -72.16 -23.84 21.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.955 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 58.0 m -72.64 -26.98 61.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.402 ' O ' ' HB2' ' A' ' 51' ' ' LEU . 7.1 mt-10 -58.15 -35.07 71.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 1.044 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -68.95 -33.3 73.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.98 ' OE1' HG23 ' A' ' 75' ' ' VAL . 0.0 OUTLIER -64.48 -54.58 30.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 90.6 mt-10 -69.02 -36.19 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.748 ' O ' HD23 ' A' ' 51' ' ' LEU . 2.7 tt -61.87 -48.07 82.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.295 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.633 ' HB2' ' OG1' ' A' ' 27' ' ' THR . . . -70.55 -32.24 69.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.466 ' HG2' ' CG2' ' A' ' 67' ' ' VAL . 8.1 tmm_? -63.41 -42.35 98.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 55' ' ' LYS . 3.3 pt-20 -77.07 -46.53 23.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.502 ' N ' ' CG ' ' A' ' 54' ' ' GLU . 10.6 tttp -60.36 -37.54 81.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.808 ' CE2' HG13 ' A' ' 61' ' ' VAL . 5.5 t80 -76.95 -35.73 57.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 5.7 tm-20 -61.11 -36.59 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 71.1 mmtt -81.72 3.83 24.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -174.52 68.11 0.1 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.001 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . 0.553 ' HA ' ' CE1' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -54.55 170.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.808 HG13 ' CE2' ' A' ' 56' ' ' PHE . 17.8 m -100.73 -29.62 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 44.7 m 67.48 44.71 1.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 110.022 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -126.88 -44.84 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.345 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.408 ' O ' ' CB ' ' A' ' 65' ' ' ASP . 74.1 m-85 -91.23 -48.29 7.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.408 ' CB ' ' O ' ' A' ' 64' ' ' PHE . 3.5 t0 75.09 29.44 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -149.25 98.46 2.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.498 HG13 ' N ' ' A' ' 68' ' ' GLU . 14.5 p -55.16 -51.26 56.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.524 ' O ' HG22 ' A' ' 71' ' ' VAL . 85.1 tt0 -49.74 -52.34 32.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' NZ ' ' A' ' 73' ' ' LYS . 3.5 tp10 -66.69 -29.53 69.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.844 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.2 OUTLIER -64.21 -53.76 44.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.524 HG22 ' O ' ' A' ' 68' ' ' GLU . 29.5 m -60.43 -40.55 84.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.82 -36.53 79.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.786 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -75.18 -26.5 59.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.294 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.844 HG23 ' O ' ' A' ' 70' ' ' LEU . 86.9 t -72.47 -42.59 64.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.98 HG23 ' OE1' ' A' ' 49' ' ' GLU . 0.3 OUTLIER -71.18 -37.79 67.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.8 -49.88 64.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.786 HG23 ' O ' ' A' ' 73' ' ' LYS . 85.2 t -65.32 -40.72 89.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.524 ' SG ' HD22 ' A' ' 28' ' ' LEU . 2.7 t -59.88 -50.49 73.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -67.47 -29.96 69.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.18 -19.33 56.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.127 . . . . 0.0 110.312 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.5 HD22 ' CG ' ' A' ' 38' ' ' TYR . 0.4 OUTLIER -83.91 9.12 12.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.33 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.414 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 36.63 45.26 0.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.723 ' HB1' ' C ' ' A' ' 39' ' ' PHE . . . -78.42 102.69 7.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.524 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 1.3 pp20? -124.4 -36.63 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.316 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.524 ' CB ' ' O ' ' A' ' 84' ' ' GLU . 0.3 OUTLIER 158.78 159.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.553 ' HA ' HG22 ' A' ' 37' ' ' THR . 46.0 t -84.09 80.91 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 108.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . 0.599 ' CD1' ' N ' ' A' ' 88' ' ' SER . 34.7 p90 -44.58 -46.15 9.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.599 ' N ' ' CD1' ' A' ' 87' ' ' PHE . 0.4 OUTLIER -50.79 -43.77 58.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -59.71 -28.81 67.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.316 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 38.0 m-20 -90.23 -8.86 50.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 61.7 t80 -91.23 119.1 31.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.949 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 2.0 p30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 179.965 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 70.0 m . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 51.0 mt-10 -88.69 155.52 19.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -52.39 -51.04 61.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.709 ' O ' HG23 ' A' ' 23' ' ' ILE . 11.4 p -55.97 -55.33 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.557 ' N ' HG13 ' A' ' 19' ' ' VAL . 3.4 m-30 -53.82 -25.89 21.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.46 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -72.11 -53.64 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.707 ' HB1' ' CB ' ' A' ' 52' ' ' ALA . . . -51.08 -40.65 58.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.924 HG22 HG13 ' A' ' 74' ' ' VAL . 0.7 OUTLIER -77.25 -34.07 20.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -71.27 -16.23 62.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.637 ' HB2' ' HD2' ' A' ' 55' ' ' LYS . . . -60.09 -15.74 25.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 123.13 42.95 0.38 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.48 ' CG2' ' HA ' ' A' ' 23' ' ' ILE . 1.1 t -94.68 -48.61 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.866 HD21 HD12 ' A' ' 23' ' ' ILE . 1.2 pp -127.46 160.66 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.946 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -130.25 162.8 28.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.589 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 1.5 pp20? -149.56 138.92 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.323 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.408 ' HB3' ' ND1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -57.04 120.57 8.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.424 1.077 . . . . 0.0 108.302 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -80.29 -0.63 37.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.895 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.58 -8.47 10.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.895 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -130.65 99.38 4.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.596 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -71.68 122.72 21.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.67 -24.24 17.79 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.475 1.11 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.639 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -89.36 128.87 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 0.782 . . . . 0.0 110.439 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.589 ' CD2' ' HB3' ' A' ' 30' ' ' GLU . 8.2 m-85 -138.83 175.77 9.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 111.01 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.946 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 42.3 p90 -172.72 115.32 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.499 ' HA ' ' CB ' ' A' ' 28' ' ' LEU . 14.6 m -92.24 147.95 22.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.0 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.01 95.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.497 ' N ' ' O ' ' A' ' 40' ' ' SER . 8.5 p -72.35 140.47 48.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.976 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.78 -28.37 10.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.416 ' OD2' ' N ' ' A' ' 47' ' ' GLU . 6.1 t0 -145.83 81.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 0.747 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.452 HG13 ' N ' ' A' ' 46' ' ' SER . 0.9 OUTLIER -73.64 -31.57 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.452 ' N ' HG13 ' A' ' 45' ' ' ILE . 3.6 p -68.73 -24.21 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.416 ' N ' ' OD2' ' A' ' 44' ' ' ASP . 1.2 mt-10 -56.44 -27.87 57.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.435 ' HA ' ' OG1' ' A' ' 27' ' ' THR . . . -69.64 -44.38 70.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.462 ' CG ' ' N ' ' A' ' 50' ' ' GLU . 1.2 pt-20 -60.82 -44.85 96.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.462 ' N ' ' CG ' ' A' ' 49' ' ' GLU . 4.1 tm-20 -65.29 -51.88 57.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.289 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 1.028 ' O ' HD22 ' A' ' 51' ' ' LEU . 0.0 OUTLIER -57.39 -37.66 73.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.936 ' HB2' HG11 ' A' ' 74' ' ' VAL . . . -64.34 -40.35 95.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.424 ' HG2' ' N ' ' A' ' 54' ' ' GLU . 4.5 ptt180 -64.75 -34.19 77.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.35 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.424 ' N ' ' HG2' ' A' ' 53' ' ' ARG . 24.5 tt0 -66.73 -56.21 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.637 ' HD2' ' HB2' ' A' ' 25' ' ' ALA . 1.1 tttm -66.79 -31.08 71.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.969 ' CZ ' HG13 ' A' ' 67' ' ' VAL . 1.2 t80 -69.16 -41.72 76.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.593 1.183 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -70.2 -32.3 70.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.494 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER -81.06 1.65 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -177.94 76.95 0.07 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.472 1.108 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.07 132.57 44.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.67 HG13 ' H ' ' A' ' 62' ' ' SER . 0.5 OUTLIER -141.48 -87.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.323 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.67 ' H ' HG13 ' A' ' 61' ' ' VAL . 0.7 OUTLIER 48.88 35.34 6.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.961 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.522 ' H ' HG22 ' A' ' 61' ' ' VAL . 7.7 m120 38.22 35.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.515 ' CB ' ' O ' ' A' ' 63' ' ' ASN . 0.3 OUTLIER 76.06 66.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 111.029 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.437 ' HB2' ' CB ' ' A' ' 62' ' ' SER . 16.7 m-20 -134.78 -175.2 3.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -82.11 148.85 28.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.969 HG13 ' CZ ' ' A' ' 56' ' ' PHE . 8.3 t -67.33 -60.38 2.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.589 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.1 tp10 -48.83 -26.58 2.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 31.1 tp10 -75.09 -50.77 15.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.541 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.0 OUTLIER -60.72 -56.22 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.88 HG22 ' O ' ' A' ' 67' ' ' VAL . 6.2 m -53.56 -42.98 52.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.404 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 1.5 tmtp? -60.2 -35.0 74.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 2.9 ttpp -74.59 -28.53 60.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.936 HG11 ' HB2' ' A' ' 52' ' ' ALA . 78.6 t -63.54 -56.99 13.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.59 -34.15 68.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.502 ' O ' ' CB ' ' A' ' 80' ' ' GLU . . . -63.34 -32.29 73.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.661 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -75.06 -40.19 44.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 35.3 m -56.97 -52.43 65.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 108.309 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.405 ' HG3' ' O ' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -71.01 -41.52 70.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 76' ' ' ALA . 32.8 tt0 -61.18 -19.03 61.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.456 ' O ' ' C ' ' A' ' 82' ' ' GLY . 11.1 mt -82.28 -17.77 44.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 32.71 47.56 0.31 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.459 1.1 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.588 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -132.2 129.86 40.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.489 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 7.0 mp0 -140.81 17.44 2.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.489 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 0.0 OUTLIER 176.25 158.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.639 ' HA ' HG22 ' A' ' 37' ' ' THR . 5.0 t -105.97 84.93 2.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 108.317 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 17.8 t80 -54.9 -26.74 37.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.466 ' HA ' ' CB ' ' A' ' 91' ' ' PHE . 20.9 t -60.05 -15.47 23.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.037 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -57.11 -21.79 34.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -112.21 -11.29 13.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.466 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 5.1 t80 -95.06 106.94 18.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.427 1.08 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.1 p . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.008 -0.368 . . . . 0.0 110.008 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.0 mp0 -90.71 -12.35 36.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.88 -48.87 63.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.738 HG21 ' HG2' ' A' ' 73' ' ' LYS . 4.0 p -54.55 -56.49 10.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.513 ' H ' HG13 ' A' ' 19' ' ' VAL . 0.0 OUTLIER -48.96 -34.64 13.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.759 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -73.09 -34.01 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.562 ' HB2' ' HD2' ' A' ' 56' ' ' PHE . . . -67.01 -33.3 75.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.247 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.615 HG21 HG11 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -94.19 -21.94 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 10.6 tt0 -100.23 4.8 44.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.759 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -79.35 2.05 22.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 122.72 4.73 8.66 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.893 ' CG2' ' HB1' ' A' ' 48' ' ' ALA . 55.5 m -61.7 -44.3 97.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 0.79 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.863 HD22 ' HB3' ' A' ' 40' ' ' SER . 0.4 OUTLIER -121.8 173.9 7.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.708 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -134.31 144.72 48.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.599 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.5 OUTLIER -143.86 137.12 27.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.282 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.503 ' HB2' ' CG2' ' A' ' 37' ' ' THR . 0.1 OUTLIER -57.11 115.39 2.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 108.314 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.3 pm0 -79.88 5.28 14.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.951 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.81 -8.91 10.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.951 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -131.88 106.52 8.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.596 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -71.79 120.47 17.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.87 -9.79 37.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.712 HG21 ' SG ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER -95.46 131.67 41.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.535 0.785 . . . . 0.0 110.39 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.807 ' CD2' HD12 ' A' ' 81' ' ' LEU . 26.2 m-85 -144.41 169.0 18.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.708 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 32.2 p90 -174.29 114.38 0.19 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 111.028 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.863 ' HB3' HD22 ' A' ' 28' ' ' LEU . 24.9 m -92.87 149.14 21.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 110.011 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -39.66 97.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.472 ' N ' ' O ' ' A' ' 40' ' ' SER . 40.3 t -71.6 140.06 49.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 110.27 -28.77 9.87 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -146.25 82.05 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 0.738 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -73.52 -32.22 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 61.4 m -69.07 -28.63 66.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.563 ' O ' HD23 ' A' ' 51' ' ' LEU . 16.6 tt0 -58.76 -33.04 69.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.3 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.893 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -61.55 -45.96 91.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.429 ' HG2' ' N ' ' A' ' 50' ' ' GLU . 0.5 OUTLIER -63.67 -41.5 98.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG2' ' A' ' 49' ' ' GLU . 0.6 OUTLIER -59.04 -59.6 5.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.63 HD11 HG23 ' A' ' 27' ' ' THR . 1.2 pp -61.84 -26.46 68.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.703 ' HB1' HG21 ' A' ' 74' ' ' VAL . . . -67.75 -48.0 67.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.518 ' O ' ' CB ' ' A' ' 57' ' ' GLU . 0.0 OUTLIER -63.7 -34.65 78.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.436 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 6.5 tt0 -69.26 -54.05 16.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.256 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 42.2 mmtt -55.45 -52.35 63.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 1.042 ' CD2' HD11 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -65.17 -37.1 86.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 9.0 tp10 -56.34 -40.42 74.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.8 tptm -89.11 17.49 5.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -104.77 -116.62 4.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 110.978 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 51.4 tt0 -124.51 93.87 4.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.74 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -145.32 94.44 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.5 t -86.7 13.96 7.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.511 ' C ' ' CD1' ' A' ' 64' ' ' PHE . 1.0 OUTLIER -121.65 -42.9 2.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.511 ' CD1' ' C ' ' A' ' 63' ' ' ASN . 31.1 p90 38.6 29.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.928 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 63' ' ' ASN . 3.0 t0 -112.05 -26.62 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -91.89 23.95 3.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.523 HG13 ' N ' ' A' ' 68' ' ' GLU . 7.3 p -54.62 -56.25 11.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.523 ' N ' HG13 ' A' ' 67' ' ' VAL . 35.7 mp0 -49.41 -42.92 43.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -69.39 -34.29 74.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 1.042 HD11 ' CD2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -65.99 -53.86 33.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.463 ' CG1' ' HB2' ' A' ' 53' ' ' ARG . 19.2 m -54.48 -45.54 70.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.118 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.9 tttm -60.18 -37.54 80.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 1.005 ' O ' HG23 ' A' ' 77' ' ' VAL . 0.0 OUTLIER -65.04 -33.93 77.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.703 HG21 ' HB1' ' A' ' 52' ' ' ALA . 55.9 t -72.59 -42.36 63.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.413 HG23 ' HB3' ' A' ' 49' ' ' GLU . 0.9 OUTLIER -66.9 -34.25 68.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.09 -41.92 81.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 1.005 HG23 ' O ' ' A' ' 73' ' ' LYS . 46.4 t -67.76 -48.73 74.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.498 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.9 OUTLIER -53.46 -41.39 66.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.498 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.87 -35.64 62.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 23.1 tt0 -64.76 -21.18 66.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.807 HD12 ' CD2' ' A' ' 38' ' ' TYR . 0.1 OUTLIER -84.4 -19.16 33.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.74 56.46 0.36 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.488 1.118 . . . . 0.0 111.029 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.801 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -141.63 129.56 21.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.429 ' C ' ' HB2' ' A' ' 39' ' ' PHE . 10.4 pt-20 -135.27 21.82 3.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.413 1.07 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.554 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 0.5 OUTLIER 169.45 162.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.291 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.712 ' SG ' HG21 ' A' ' 37' ' ' THR . 28.8 t -102.86 107.21 17.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 108.301 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 19.4 m-30 -78.2 -28.82 48.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.555 ' OG ' ' CD2' ' A' ' 34' ' ' HIS . 42.7 p -65.22 -15.65 62.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 0.5 OUTLIER -58.73 -28.55 65.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 108.283 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 45.6 t0 -94.33 -10.49 32.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -92.87 120.02 32.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 5.8 p30 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 69.7 mm-40 -94.06 -39.94 10.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.311 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.421 ' O ' HG22 ' A' ' 21' ' ' ILE . . . -63.16 -30.28 71.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.513 ' CG2' ' N ' ' A' ' 20' ' ' TYR . 1.0 OUTLIER -76.44 -50.46 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.525 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 1.7 m-30 -61.11 -33.82 73.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.538 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.2 OUTLIER -76.0 -41.09 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.552 ' CB ' HD21 ' A' ' 70' ' ' LEU . . . -64.93 -34.49 78.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.864 HG21 ' HB ' ' A' ' 77' ' ' VAL . 2.3 pp -87.3 -23.81 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.525 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 43.7 tt0 -96.83 0.69 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.538 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -80.32 4.14 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.244 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 118.2 32.56 1.36 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 1.088 HG22 ' HB1' ' A' ' 48' ' ' ALA . 5.2 m -93.14 -48.97 6.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 0.785 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.695 HD23 ' C ' ' A' ' 27' ' ' THR . 0.3 OUTLIER -122.12 174.99 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.248 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.703 ' HB3' ' CE2' ' A' ' 39' ' ' PHE . . . -128.36 139.96 52.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.594 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 2.5 pp20? -139.89 131.83 27.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.32 139.07 57.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 35.1 mm-40 -102.83 20.04 18.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.677 ' CG2' ' CE1' ' A' ' 34' ' ' HIS . 0.9 OUTLIER -105.63 -35.59 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.677 ' CE1' ' CG2' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -136.71 116.63 13.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 0.0 109.58 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -70.31 145.0 51.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.327 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 107.27 -32.25 7.36 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.465 ' HB ' ' CB ' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -85.13 124.47 31.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 0.793 . . . . 0.0 110.417 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.788 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 10.9 m-85 -138.67 170.75 15.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 111.053 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.703 ' CE2' ' HB3' ' A' ' 29' ' ' ALA . 33.6 p90 -173.83 116.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.492 ' O ' ' N ' ' A' ' 42' ' ' SER . 21.2 p -90.37 149.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.027 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.413 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.68 96.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.492 ' N ' ' O ' ' A' ' 40' ' ' SER . 48.1 t -71.56 139.09 49.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.979 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.87 -27.98 12.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.446 ' CB ' ' HB3' ' A' ' 47' ' ' GLU . 10.4 m-20 -145.18 83.01 1.67 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 0.766 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -72.05 -39.0 65.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.3 p -69.02 -28.54 66.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.042 179.935 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.446 ' HB3' ' CB ' ' A' ' 44' ' ' ASP . 4.9 tt0 -58.83 -32.66 69.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.292 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 1.088 ' HB1' HG22 ' A' ' 27' ' ' THR . . . -67.25 -30.68 70.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.82 ' OE1' HG23 ' A' ' 75' ' ' VAL . 3.1 mp0 -74.54 -43.16 57.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.516 ' HG3' ' N ' ' A' ' 51' ' ' LEU . 0.1 OUTLIER -62.68 -42.76 99.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.771 HD11 ' HA ' ' A' ' 27' ' ' THR . 4.6 pp -71.75 -33.31 68.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.552 ' N ' HD12 ' A' ' 51' ' ' LEU . . . -71.55 -34.65 70.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.346 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.533 ' HB2' ' CG1' ' A' ' 71' ' ' VAL . 0.0 OUTLIER -66.51 -44.75 81.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.422 ' N ' ' HD3' ' A' ' 53' ' ' ARG . 0.3 OUTLIER -76.99 -32.95 57.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.467 ' HE2' ' CA ' ' A' ' 55' ' ' LYS . 1.2 mmmm -61.46 -54.42 43.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.886 ' CD2' HD13 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -71.58 -38.05 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.981 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.591 ' HG2' ' CZ ' ' A' ' 56' ' ' PHE . 19.9 mm-40 -54.91 -38.28 67.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 19.9 tptt -118.24 18.34 13.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 55' ' ' LYS . . . -105.65 -126.54 5.73 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.49 1.119 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 23.4 mt-10 -127.08 121.07 30.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 0.0 110.26 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.475 HG23 ' O ' ' A' ' 61' ' ' VAL . 5.9 m -125.75 116.53 46.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.432 ' C ' ' O ' ' A' ' 61' ' ' VAL . 4.3 m -36.62 -72.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.075 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 63.2 m-80 -117.23 -57.62 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.569 ' CD1' ' N ' ' A' ' 65' ' ' ASP . 0.9 OUTLIER 178.16 178.23 0.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.569 ' N ' ' CD1' ' A' ' 64' ' ' PHE . 1.7 m-20 172.44 116.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.423 ' HB3' ' CB ' ' A' ' 69' ' ' GLU . 13.7 t70 -40.87 148.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.717 ' O ' HG13 ' A' ' 71' ' ' VAL . 0.8 OUTLIER -66.9 -42.45 88.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.492 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 0.7 OUTLIER -70.76 -29.17 65.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.34 179.941 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.423 ' CB ' ' HB3' ' A' ' 66' ' ' ASP . 33.7 tt0 -73.43 -49.04 29.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.886 HD13 ' CD2' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -60.96 -55.0 38.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.717 HG13 ' O ' ' A' ' 67' ' ' VAL . 33.2 m -49.97 -50.24 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.462 ' N ' HG23 ' A' ' 71' ' ' VAL . 27.6 tptt -57.75 -33.82 68.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.997 ' O ' HG23 ' A' ' 77' ' ' VAL . 33.8 mttp -75.88 -29.02 58.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.852 ' CG1' HG21 ' A' ' 27' ' ' THR . 82.5 t -72.72 -46.12 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.82 HG23 ' OE1' ' A' ' 49' ' ' GLU . 0.5 OUTLIER -66.91 -35.5 74.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -65.77 -44.04 87.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.997 HG23 ' O ' ' A' ' 73' ' ' LYS . 79.7 t -65.85 -48.73 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.469 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 1.6 p -58.91 -40.54 84.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.323 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.469 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 11.8 tp10 -74.56 -28.78 61.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.277 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 76' ' ' ALA . 23.0 tt0 -76.28 -20.64 57.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 110.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.494 HD13 ' CD2' ' A' ' 38' ' ' TYR . 12.6 mt -84.21 -18.08 37.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.441 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 33.11 47.11 0.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 111.009 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.788 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -124.14 134.09 53.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 0.778 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.491 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 4.0 mp0 -143.55 17.23 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.491 ' HB3' ' O ' ' A' ' 84' ' ' GLU . 2.4 pp20? 162.75 150.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.465 ' CB ' ' HB ' ' A' ' 37' ' ' THR . 24.4 p -107.35 127.92 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' PHE . 11.5 t80 -88.36 -9.82 51.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.4 t -63.79 -41.13 97.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.022 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.6 m -60.82 -16.79 44.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.343 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -112.68 -10.65 13.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' PHE . 39.5 t80 -80.3 132.78 35.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.974 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 68.8 m-20 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.977 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.0 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.043 -0.354 . . . . 0.0 110.043 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -105.15 154.23 20.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.48 -51.03 58.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.575 ' O ' HG23 ' A' ' 23' ' ' ILE . 7.9 p -55.41 -54.71 22.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.533 ' N ' HG13 ' A' ' 19' ' ' VAL . 2.6 m-30 -52.1 -28.43 17.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.464 HG22 ' N ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -71.23 -53.69 20.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.881 ' HB1' ' HB1' ' A' ' 52' ' ' ALA . . . -49.37 -47.92 47.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.768 HG21 HG11 ' A' ' 77' ' ' VAL . 1.2 pt -67.17 -34.92 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 109.313 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 27.3 mt-10 -70.93 -17.47 62.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.265 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.776 ' HB1' ' HG3' ' A' ' 55' ' ' LYS . . . -65.17 -27.14 68.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 132.26 34.25 0.37 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 110.967 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.732 HG23 ' CB ' ' A' ' 48' ' ' ALA . 0.4 OUTLIER -97.32 -28.62 13.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 110.401 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.814 HD22 ' CB ' ' A' ' 40' ' ' SER . 14.2 mt -121.34 169.47 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.618 ' CB ' ' CZ ' ' A' ' 39' ' ' PHE . . . -147.67 137.35 22.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.63 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.7 OUTLIER -149.57 143.69 25.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.33 134.37 55.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 108.276 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -91.95 -1.76 57.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.725 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.9 -8.69 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.725 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -125.05 98.93 5.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.602 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.86 120.71 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.04 -26.58 13.52 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.488 1.118 . . . . 0.0 110.983 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.651 HG22 ' HA ' ' A' ' 86' ' ' CYS . 0.2 OUTLIER -87.58 126.54 34.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 0.752 . . . . 0.0 110.43 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.906 ' HB3' HD21 ' A' ' 81' ' ' LEU . 33.5 m-85 -141.16 177.48 8.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.988 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 29' ' ' ALA . 33.8 p90 -172.43 120.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.814 ' CB ' HD22 ' A' ' 28' ' ' LEU . 50.8 m -90.04 145.27 25.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 0.0 109.983 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 40' ' ' SER . 0.3 OUTLIER -39.66 98.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.278 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' SER . 0.8 OUTLIER -70.59 138.28 50.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.993 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.89 -28.37 11.39 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.549 1.156 . . . . 0.0 110.98 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -145.69 83.83 1.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.789 HD12 ' SG ' ' A' ' 78' ' ' CYS . 1.7 mm -71.09 -29.82 38.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.342 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.453 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 2.3 m -72.16 -25.77 61.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.407 ' HG2' HD11 ' A' ' 51' ' ' LEU . 45.9 tt0 -58.79 -27.59 65.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.732 ' CB ' HG23 ' A' ' 27' ' ' THR . . . -62.79 -49.98 72.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.469 ' HA ' HG11 ' A' ' 74' ' ' VAL . 4.5 pt-20 -69.27 -29.97 67.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.429 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 34.0 tt0 -61.96 -52.57 63.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.407 HD11 ' HG2' ' A' ' 47' ' ' GLU . 1.9 mt -70.69 -26.77 63.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.989 ' CB ' HG21 ' A' ' 74' ' ' VAL . . . -66.08 -56.62 10.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.478 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 18.2 ptt180 -60.7 -40.32 91.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.478 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 8.4 tt0 -62.21 -55.08 32.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.341 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.776 ' HG3' ' HB1' ' A' ' 25' ' ' ALA . 9.6 mmmm -55.65 -53.14 60.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.796 ' CD2' HD12 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -63.86 -29.76 70.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 53' ' ' ARG . 41.2 mt-10 -69.12 -29.11 67.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.5 ' CD ' ' O ' ' A' ' 58' ' ' LYS . 0.0 OUTLIER -82.18 4.17 24.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -159.87 92.66 0.12 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.507 1.129 . . . . 0.0 111.038 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 65.4 tt0 -54.0 121.89 8.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 0.0 110.318 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.766 HG11 ' CE1' ' A' ' 56' ' ' PHE . 3.3 m -83.29 174.29 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 22.2 m -90.34 -28.9 18.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.998 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -97.15 20.65 11.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.593 ' N ' HG23 ' A' ' 61' ' ' VAL . 2.8 t80 -49.53 101.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 12.7 t0 -90.26 -64.87 1.07 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -169.95 151.77 4.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.975 ' O ' HG22 ' A' ' 71' ' ' VAL . 20.1 t -59.01 -57.66 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.486 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 8.2 tt0 -48.7 -31.78 7.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.29 -50.21 19.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.266 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.796 HD12 ' CD2' ' A' ' 56' ' ' PHE . 0.1 OUTLIER -57.95 -54.49 46.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.975 HG22 ' O ' ' A' ' 67' ' ' VAL . 3.4 m -58.44 -39.98 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.423 ' CB ' ' O ' ' A' ' 68' ' ' GLU . 19.9 tptp -67.09 -31.7 72.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.526 ' O ' HG21 ' A' ' 19' ' ' VAL . 7.6 mmmm -73.61 -29.59 62.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.989 HG21 ' CB ' ' A' ' 52' ' ' ALA . 87.6 t -70.83 -56.75 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.547 HG13 ' O ' ' A' ' 71' ' ' VAL . 3.3 m -59.29 -34.98 55.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -61.53 -49.52 76.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.768 HG11 HG21 ' A' ' 23' ' ' ILE . 0.4 OUTLIER -68.15 -34.3 65.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.789 ' SG ' HD12 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -57.1 -47.92 79.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 108.268 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.482 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -74.18 -35.23 63.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -66.98 -18.98 65.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.162 . . . . 0.0 110.285 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.906 HD21 ' HB3' ' A' ' 38' ' ' TYR . 10.5 tp -82.69 -19.86 37.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.96 39.67 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.819 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -127.52 135.23 50.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.8 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.427 ' O ' ' HB2' ' A' ' 85' ' ' GLU . 0.5 OUTLIER -147.28 21.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.471 ' N ' ' HB3' ' A' ' 39' ' ' PHE . 2.7 tt0 172.92 151.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.651 ' HA ' HG22 ' A' ' 37' ' ' THR . 43.8 t -105.93 80.4 1.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 108.318 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . . . . . . . . . 24.2 t80 -57.95 -29.48 65.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.513 ' OG ' ' SG ' ' A' ' 86' ' ' CYS . 24.7 p -59.67 -13.22 8.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.044 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.469 ' HB2' ' O ' ' A' ' 86' ' ' CYS . 1.2 m -54.86 -40.49 69.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 108.287 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 22.8 t0 -87.65 -11.05 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.465 ' CB ' ' HA ' ' A' ' 88' ' ' SER . 42.5 t80 -84.06 121.54 27.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.977 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.4 p . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.966 -0.383 . . . . 0.0 109.966 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -104.2 -12.23 16.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' CB ' ' HA ' ' A' ' 63' ' ' ASN . . . -51.85 -51.72 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.707 ' O ' HG22 ' A' ' 23' ' ' ILE . 4.5 p -54.62 -56.62 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.53 ' H ' HG13 ' A' ' 19' ' ' VAL . 0.8 OUTLIER -49.33 -31.41 9.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.427 ' HA ' ' CG ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -75.74 -32.8 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 19' ' ' VAL . . . -70.78 -45.94 63.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.761 ' CG1' HD21 ' A' ' 28' ' ' LEU . 0.0 OUTLIER -68.67 -32.97 57.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.454 ' HB3' ' O ' ' A' ' 20' ' ' TYR . 0.7 OUTLIER -86.13 -14.51 43.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.279 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' A' ' 21' ' ' ILE . . . -55.11 -27.28 44.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 143.1 39.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.56 1.162 . . . . 0.0 110.971 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.989 HG22 HD23 ' A' ' 28' ' ' LEU . 2.2 m -95.31 -48.23 5.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 0.78 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.989 HD23 HG22 ' A' ' 27' ' ' THR . 0.1 OUTLIER -121.89 175.56 6.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.84 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -132.32 151.8 51.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.631 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.3 OUTLIER -150.92 142.93 23.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -57.19 125.18 21.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 108.272 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -85.02 -1.09 56.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.827 HG22 ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -107.5 -8.88 10.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.827 ' CE1' HG22 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -127.71 98.29 5.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 109.631 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -71.85 123.48 22.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 110.27 -22.69 22.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.533 1.145 . . . . 0.0 111.046 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.428 ' O ' ' HB2' ' A' ' 30' ' ' GLU . 0.0 OUTLIER -92.29 129.62 38.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 110.378 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.799 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 46.2 m-85 -139.54 175.12 9.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 111.038 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.84 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 27.5 p90 -173.13 113.68 0.24 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.522 ' O ' ' N ' ' A' ' 42' ' ' SER . 78.4 p -93.14 152.82 19.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.41 93.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.522 ' N ' ' O ' ' A' ' 40' ' ' SER . 98.3 p -72.22 138.47 47.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.036 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.82 -30.56 8.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.543 1.152 . . . . 0.0 111.039 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -147.65 81.75 1.51 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.1 pt -73.58 -30.46 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 24.4 p -60.11 -35.36 75.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 110.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 25.9 tt0 -59.23 -32.22 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.985 ' HB1' ' CG2' ' A' ' 27' ' ' THR . . . -68.38 -46.54 69.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.487 ' OE1' ' N ' ' A' ' 75' ' ' VAL . 4.5 mm-40 -57.74 -55.18 38.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.338 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 86.5 mt-10 -64.75 -36.85 85.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.285 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.877 HD23 ' C ' ' A' ' 51' ' ' LEU . 0.7 OUTLIER -60.68 -43.28 97.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.27 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.546 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -69.81 -41.6 74.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.534 ' CG ' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -51.45 -47.96 62.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.534 ' N ' ' CG ' ' A' ' 53' ' ' ARG . 10.7 pt-20 -77.71 -33.38 53.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.245 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -55.98 -51.97 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.682 ' CD1' ' N ' ' A' ' 57' ' ' GLU . 0.2 OUTLIER -70.95 -43.1 68.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.682 ' N ' ' CD1' ' A' ' 56' ' ' PHE . 0.3 OUTLIER -69.79 -13.01 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.475 ' CG ' ' O ' ' A' ' 54' ' ' GLU . 36.5 mtpt -81.92 -15.65 53.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -143.0 -113.73 0.96 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.507 1.13 . . . . 0.0 110.981 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -123.32 162.55 22.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 0.716 . . . . 0.0 110.294 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.571 HG21 HD11 ' A' ' 70' ' ' LEU . 4.4 p -153.56 132.78 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.437 ' C ' ' N ' ' A' ' 64' ' ' PHE . 67.9 m -94.83 -18.82 20.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 110.014 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.535 ' ND2' HG13 ' A' ' 61' ' ' VAL . 0.1 OUTLIER -40.48 -30.24 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.465 ' N ' ' ND2' ' A' ' 63' ' ' ASN . 10.4 t80 47.71 49.7 16.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 111.013 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.411 ' CB ' ' HB3' ' A' ' 69' ' ' GLU . 11.1 m-20 -144.24 162.78 35.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -57.97 149.72 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.525 ' O ' HG22 ' A' ' 71' ' ' VAL . 2.6 p -50.15 -36.47 12.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.254 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.494 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 16.9 tt0 -66.18 -31.28 72.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.476 ' O ' ' CG ' ' A' ' 73' ' ' LYS . 10.2 tp10 -73.21 -38.21 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.886 ' O ' HG23 ' A' ' 74' ' ' VAL . 0.1 OUTLIER -68.34 -53.68 22.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.525 HG22 ' O ' ' A' ' 67' ' ' VAL . 27.1 m -53.29 -53.78 21.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.495 ' O ' HG12 ' A' ' 75' ' ' VAL . 9.9 ptpt -57.84 -31.54 66.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.476 ' CG ' ' O ' ' A' ' 69' ' ' GLU . 22.1 mmtp -75.24 -31.03 60.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.886 HG23 ' O ' ' A' ' 70' ' ' LEU . 47.7 t -74.19 -40.0 50.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 72' ' ' LYS . 0.7 OUTLIER -71.72 -33.65 49.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.21 -49.73 68.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.626 HG11 HG21 ' A' ' 23' ' ' ILE . 12.9 p -66.98 -48.46 79.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.547 ' SG ' HD22 ' A' ' 28' ' ' LEU . 8.2 t -52.67 -50.28 63.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -69.79 -30.51 68.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 56.5 tt0 -69.67 -21.02 63.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.512 HD22 ' HA ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER -84.2 -19.76 33.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 31.62 39.59 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.799 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -111.93 136.65 50.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.771 . . . . 0.0 109.248 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.422 ' O ' ' HB3' ' A' ' 85' ' ' GLU . 48.8 mt-10 -140.79 19.31 2.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.59 ' OE1' ' CE1' ' A' ' 87' ' ' PHE . 7.0 pt-20 167.94 158.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.439 ' SG ' ' CG ' ' A' ' 34' ' ' HIS . 4.6 t -103.54 85.7 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 108.291 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . 0.59 ' CE1' ' OE1' ' A' ' 85' ' ' GLU . 70.4 m-85 -55.63 -27.26 48.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.504 ' O ' ' CB ' ' A' ' 91' ' ' PHE . 49.6 m -59.21 -15.46 15.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 1.3 m -56.17 -39.34 72.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 108.319 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.4 24.25 7.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.504 ' CB ' ' O ' ' A' ' 88' ' ' SER . 5.6 t80 -67.55 125.58 26.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.1 p . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -113.58 9.71 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.85 -51.27 57.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.529 HG13 ' N ' ' A' ' 20' ' ' TYR . 7.1 p -57.37 -55.67 19.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.529 ' N ' HG13 ' A' ' 19' ' ' VAL . 1.8 m-30 -51.34 -26.56 7.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.493 ' O ' ' N ' ' A' ' 25' ' ' ALA . 0.8 OUTLIER -75.91 -49.82 24.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.87 -44.93 86.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 1.025 HG22 HG13 ' A' ' 74' ' ' VAL . 2.2 pp -72.13 -29.64 33.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' A' ' 20' ' ' TYR . 41.0 tt0 -89.1 -1.73 58.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 21' ' ' ILE . . . -67.95 -8.3 35.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 131.22 -1.21 5.34 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 1.02 HG23 ' HB1' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -56.51 -43.04 79.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.371 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.458 ' HB3' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -130.66 174.79 9.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.324 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.849 ' HB3' ' CZ ' ' A' ' 39' ' ' PHE . . . -126.76 142.95 51.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.616 ' HB3' ' CD2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -145.45 147.99 32.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 75.2 m -80.28 138.63 36.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 108.337 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -106.32 18.68 21.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.691 HG23 ' CD2' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -107.39 -34.49 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.691 ' CD2' HG23 ' A' ' 33' ' ' VAL . 0.0 OUTLIER -137.99 97.29 3.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.637 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -55.09 143.09 28.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.256 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 112.37 -32.87 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.596 HG21 ' SG ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -87.35 115.98 25.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 0.748 . . . . 0.0 110.411 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.736 ' O ' ' HB1' ' A' ' 83' ' ' ALA . 14.5 m-85 -139.01 172.98 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.849 ' CZ ' ' HB3' ' A' ' 29' ' ' ALA . 28.5 p90 -177.01 112.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.52 ' O ' ' N ' ' A' ' 42' ' ' SER . 60.7 p -83.56 153.5 24.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 40' ' ' SER . 6.6 p30 -39.85 94.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.52 ' N ' ' O ' ' A' ' 40' ' ' SER . 79.2 p -72.1 137.05 46.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.046 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 109.9 -27.92 11.3 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 110.971 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -145.33 83.9 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.747 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.8 mm -71.67 -29.98 36.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.486 ' O ' ' CG ' ' A' ' 49' ' ' GLU . 18.5 m -70.2 -25.17 63.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 110.019 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 17.7 tt0 -67.15 -26.35 66.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.271 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 1.02 ' HB1' HG23 ' A' ' 27' ' ' THR . . . -68.22 -50.54 53.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 46' ' ' SER . 17.9 pt-20 -62.05 -43.01 99.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.336 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 49' ' ' GLU . 31.5 tt0 -72.33 -34.68 68.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.804 HD23 ' C ' ' A' ' 51' ' ' LEU . 1.6 tt -66.61 -45.1 80.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.597 ' CB ' HG11 ' A' ' 74' ' ' VAL . . . -64.49 -41.16 96.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.453 ' HG3' ' N ' ' A' ' 54' ' ' GLU . 0.0 OUTLIER -68.05 -27.03 66.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 110.269 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.453 ' N ' ' HG3' ' A' ' 53' ' ' ARG . 12.3 tt0 -70.33 -54.71 11.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.438 ' HD2' ' CE ' ' A' ' 58' ' ' LYS . 4.5 tptm -70.1 -34.68 73.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 1.028 ' CE2' HD12 ' A' ' 70' ' ' LEU . 1.8 t80 -69.14 -34.37 74.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.971 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -73.71 -39.54 64.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.438 ' CE ' ' HD2' ' A' ' 55' ' ' LYS . 1.6 pttp -81.53 3.33 25.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -145.0 81.76 0.21 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -54.15 135.99 42.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 0.78 . . . . 0.0 110.291 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.75 HG12 ' HE1' ' A' ' 56' ' ' PHE . 7.1 p -122.63 165.98 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 13.6 m -117.59 19.96 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 110.068 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . 0.461 HD22 ' N ' ' A' ' 63' ' ' ASN . 1.8 m-80 -121.14 16.76 11.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.469 ' HB3' ' CG1' ' A' ' 61' ' ' VAL . 3.1 p90 -114.26 157.84 22.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 110.958 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 17.1 m-20 -113.39 -35.39 5.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.94 146.1 18.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.36 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 1.044 ' O ' HG22 ' A' ' 71' ' ' VAL . 14.6 p -67.65 -51.02 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.248 -179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.509 ' HA ' ' CG2' ' A' ' 71' ' ' VAL . 61.8 mt-10 -60.23 -32.38 71.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -74.2 -45.11 50.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 1.028 HD12 ' CE2' ' A' ' 56' ' ' PHE . 0.0 OUTLIER -61.31 -55.9 26.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 1.044 HG22 ' O ' ' A' ' 67' ' ' VAL . 3.6 m -52.17 -46.06 43.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -58.98 -35.91 73.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 1.006 ' O ' HG23 ' A' ' 77' ' ' VAL . 29.5 mmtt -73.28 -29.03 62.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 1.025 HG13 HG22 ' A' ' 23' ' ' ILE . 92.1 t -64.91 -51.37 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' VAL . . . . . . . . . . . . . 6.2 p -63.67 -39.06 83.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 80' ' ' GLU . . . -60.87 -40.24 92.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 1.006 HG23 ' O ' ' A' ' 73' ' ' LYS . 90.5 t -67.34 -49.27 73.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.5 ' SG ' ' N ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -55.3 -42.64 73.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 108.311 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.5 ' N ' ' SG ' ' A' ' 78' ' ' CYS . 26.4 tt0 -75.74 -29.17 58.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.422 ' N ' ' O ' ' A' ' 76' ' ' ALA . 43.4 tt0 -75.63 -19.98 58.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 83' ' ' ALA . 12.4 mt -83.39 -15.85 48.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' A' ' 81' ' ' LEU . . . 35.56 34.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.521 1.138 . . . . 0.0 110.979 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.736 ' HB1' ' O ' ' A' ' 38' ' ' TYR . . . -115.95 130.94 57.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 0.787 . . . . 0.0 109.314 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.471 ' O ' ' CB ' ' A' ' 85' ' ' GLU . 2.1 pm0 -147.76 30.53 0.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 0.0 110.31 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.511 ' N ' ' CB ' ' A' ' 39' ' ' PHE . 1.0 OUTLIER 163.3 154.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.596 ' SG ' HG21 ' A' ' 37' ' ' THR . 22.4 t -106.21 128.91 54.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 108.297 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' PHE . . . . . 0.449 ' CG ' ' N ' ' A' ' 88' ' ' SER . 3.2 p90 -88.78 -35.81 16.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 87' ' ' PHE . 50.9 m -64.12 -37.38 87.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.027 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.3 m -64.13 -16.87 62.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 108.318 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . 0.408 ' OD2' ' HA ' ' A' ' 87' ' ' PHE . 0.0 OUTLIER -106.52 -9.48 16.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.497 ' CE2' ' O ' ' A' ' 92' ' ' ASP . 89.8 t80 -87.06 156.07 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 111.022 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . 0.497 ' O ' ' CE2' ' A' ' 91' ' ' PHE . 1.6 p30 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.248 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_